{ "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# BBO-Rietveld LiCoO2\n", "\n", "In this notebook, you can see how to automate Rietveld refinement with black-box optimization. \n", "Run the following cells to run the optimization.\n", "\n", "\n", "## Documentations\n", "- [JupyterLab](https://jupyterlab.readthedocs.io/en/stable/)\n", "- [GSASIIscriptable: Scripting Interface](https://gsas-ii.readthedocs.io/en/latest/GSASIIscriptable.html)\n", "- [Optuna](https://optuna.readthedocs.io/en/stable/)" ] }, { "cell_type": "code", "execution_count": 1, "metadata": {}, "outputs": [], "source": [ "# import packages\n", "%matplotlib inline\n", "\n", "import os\n", "import sys\n", "from multiprocessing import Process, Queue\n", "import pandas as pd\n", "import optuna\n", "import matplotlib.pyplot as plt\n", "from matplotlib.gridspec import GridSpec\n", "\n", "sys.path.append('/opt/conda/GSASII/')" ] }, { "cell_type": "code", "execution_count": 2, "metadata": {}, "outputs": [], "source": [ "# Configurations\n", "RANDOM_SEED = 1024\n", "STUDY_NAME = 'LiCoO2'\n", "DATA_DIR = '/bbo_rietveld/data/' + STUDY_NAME\n", "# all output files include GSAS project file (*.gpx) will be saved in WORK_DIR\n", "WORK_DIR = '/bbo_rietveld/work/' + STUDY_NAME" ] }, { "cell_type": "code", "execution_count": 3, "metadata": {}, "outputs": [], "source": [ "# make directories\n", "! rm -f $WORK_DIR/*\n", "! mkdir -p $WORK_DIR" ] }, { "cell_type": "code", "execution_count": 4, "metadata": {}, "outputs": [], "source": [ "class ProjectLiCoO2:\n", " def __init__(self, trial_number):\n", " import GSASIIscriptable as G2sc\n", " import shutil\n", " \n", " # Create a project with a default project name\n", " shutil.copyfile(DATA_DIR+'/'+'LiCoO2_init.gpx', WORK_DIR+'/'+'LiCoO2_seed{0}_trial_{1}.gpx'.format(RANDOM_SEED, trial_number))\n", " self.gpx = G2sc.G2Project(gpxfile=os.path.join(WORK_DIR, 'LiCoO2_seed{0}_trial_{1}.gpx'.format(RANDOM_SEED, trial_number)))\n", "\n", " # Add two histograms to the project\n", " self.hist1 = self.gpx.histograms()[0]\n", " self.phase0 = self.gpx.phases()[0]\n", " self.hist1.data['Instrument Parameters'][0]['I(L2)/I(L1)'] = [0.5, 0.5, 0]\n", "\n", " # Set to use iso\n", " for val in self.phase0.data['Atoms']:\n", " val[9] = 'I'\n", "\n", " def refine_and_calc_Rwp(self, param_dict):\n", " self.gpx.do_refinements([param_dict])\n", " for hist in self.gpx.histograms():\n", " _, Rwp = hist.name, hist.get_wR()\n", " return Rwp" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "In the objective function, first, configurations for the following parameters are sampled.\n", "Then, the crystal structure is refined by GSAS-II.\n", "Finally, the calculated Rwp is returned.\n", "\n", "| Parameter | Parameter type | Search space |\n", "|-------------------------------------------|------------------|-------------------------------------------------------------------------------------------------------------------|\n", "| initial 2theta bound refinement | categorical | {True, False} |\n", "| initial 2theta lower bound (deg.) | real | [16, 80] |\n", "| initial 2theta upper bound (deg.) | real/conditional | [l + 20, 136] (l is the initial 2theta lower bound) |\n", "| background function | categorical | {Chebyshev, cosine, Q^2 power series, Q^-2 power series, linear interpolate, inverse interpolate, log interpolate} |\n", "| degree of background function | initegral | [1, 15] |\n", "| instrument zero position refinement | categorical | {True, False} |\n", "| sample shift X refinement | categorical | {True, False} |\n", "| sample shift Y refinement | categorical | {True, False} |\n", "| scale factor refinement | categorical | {True, False} |\n", "| peak shape refinement (Gaussian: U, V, W) | categorical | {True, False} |\n", "| peak shape refinement (Lorentzian: X, Y) | categorical | {True, False} |\n", "| peak shape refinement (SH/L) | categorical | {True, False} |" ] }, { "cell_type": "code", "execution_count": 5, "metadata": {}, "outputs": [], "source": [ "def objective(trial):\n", " \"\"\"\n", " objective function for Optuna.\n", " \n", " You can apply black-box optimization for other data analysis \n", " by modifying this function for that task.\n", " \n", " Parameters\n", " ----------\n", " trial : optuna.trial object\n", "\n", " Returns\n", " -------\n", " Rwp : float\n", " \n", " \"\"\"\n", " \n", " ### define search space ###\n", " # Limits (acute angle)\n", " limits_lb = trial.suggest_uniform('Limits lower bound', 16, 80)\n", " limits_ub = trial.suggest_uniform('Limits upper bound', limits_lb + 20, 136)\n", " limits_refine = trial.suggest_categorical('limits refine', [True, False])\n", " refdict0 = {'set': {'Limits': [limits_lb, limits_ub]}, 'refine': limits_refine}\n", "\n", " # Background\n", " background_type = trial.suggest_categorical(\n", " 'Background type', ['chebyschev',\n", " 'cosine',\n", " 'Q^2 power series',\n", " 'Q^-2 power series',\n", " 'lin interpolate',\n", " 'inv interpolate',\n", " 'log interpolate'])\n", " no_coeffs = trial.suggest_int('Number of coefficietns', 1, 15 + 1) # [1, 16)\n", " background_refine = trial.suggest_categorical('Background refine', [True, False])\n", " refdict0bg_h = {\n", " 'set': {\n", " 'Background': {\n", " 'type': background_type,\n", " 'no. coeffs': no_coeffs,\n", " 'refine': background_refine\n", " }\n", " }\n", " }\n", "\n", " # Instrument parameters\n", " instrument_parameters1_refine = []\n", " for p in ['Zero']:\n", " if trial.suggest_categorical('Instrument_parameters refine %s' % (p), [True, False]):\n", " instrument_parameters1_refine.append(p)\n", " refdict1_h = {'set': {'Cell': True, 'Instrument Parameters': instrument_parameters1_refine}}\n", "\n", " sample_parameters1_refine =[]\n", " for p in ['DisplaceX', 'DisplaceY', 'Scale']:\n", " if trial.suggest_categorical('Sample_parameters refine %s' % (p), [True, False]):\n", " sample_parameters1_refine.append(p)\n", " refdict1_h2 = {\"set\": {'Sample Parameters':sample_parameters1_refine }}\n", " \n", " refdict_ori = {\"set\": {\"Pref.Ori.\": True}}\n", "\n", " instrument_parameters2_refine = []\n", " for p in ['U', 'V', 'W', 'X', 'Y', 'SH/L']:\n", " if trial.suggest_categorical('Peakshape_parameters refine %s' % (p), [True, False]):\n", " instrument_parameters2_refine.append(p)\n", " refdict2_h = {'set': {'Instrument Parameters': instrument_parameters2_refine}}\n", "\n", " refdict3_h = {'set': {'Atoms': {'all': 'XU'}}}\n", "\n", " # Limits (wide angle)\n", " refdict_fin_h = {'set': {'Limits': [16, 136]}, 'refine': True}\n", "\n", " # Evaluate\n", " refine_params_list = [refdict0,\n", " refdict0bg_h,\n", " refdict1_h,\n", " refdict1_h2,\n", " refdict_ori,\n", " refdict2_h,\n", " refdict3_h,\n", " refdict_fin_h]\n", " \n", " def evaluate(trial_number, refine_params_list, q):\n", " ERROR_PENALTY = 1e9 \n", " try:\n", " project = ProjectLiCoO2(trial_number)\n", " for params in refine_params_list:\n", " Rwp = project.refine_and_calc_Rwp(params) \n", " # validate Uiso >= 0\n", " phase_LiCoO2 = project.gpx.phases()[0]\n", " u_iso_list = [atom.uiso for atom in phase_LiCoO2.atoms()]\n", " if min(u_iso_list) < 0:\n", " # Uiso < 0\n", " Rwp = ERROR_PENALTY\n", " q.put(Rwp)\n", " \n", " except Exception as e:\n", " # Refinement failed\n", " print(e, file=sys.stderr)\n", " q.put(ERROR_PENALTY)\n", " \n", " q = Queue()\n", " p = Process(target=evaluate, args=(trial.number, refine_params_list, q))\n", " p.start()\n", " Rwp = q.get()\n", " p.join()\n", " \n", " return Rwp" ] }, { "cell_type": "code", "execution_count": 6, "metadata": {}, "outputs": [], "source": [ "# Create Optuna study\n", "study = optuna.create_study(study_name=STUDY_NAME + '_seed%s' % (RANDOM_SEED),\n", " sampler=optuna.samplers.TPESampler(n_startup_trials=20, seed=RANDOM_SEED))" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "Run 200 refinements to find the best configuration. It may take abount an hour to complete." ] }, { "cell_type": "code", "execution_count": 7, "metadata": { "collapsed": true, "jupyter": { "outputs_hidden": true } }, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.215e+06 on 2613 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 95169 for 2613 obs., Lambda: 0.001, Delta: 0.922\n", "initial chi^2 95169 on 2613 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 95167 for 2613 obs., Lambda: 0.001, Delta: 2.38e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 95906 on 2613 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 95268 for 2613 obs., Lambda: 0.001, Delta: 0.00666\n", "initial chi^2 95268 on 2613 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 95268 for 2613 obs., Lambda: 0.001, Delta: 1.7e-07\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 95268 on 2613 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 74328 for 2613 obs., Lambda: 0.001, Delta: 0.22\n", "initial chi^2 74361 on 2613 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 51642 for 2613 obs., Lambda: 0.001, Delta: 0.306\n", "initial chi^2 51663 on 2613 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 43699 for 2613 obs., Lambda: 0.001, Delta: 0.154\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 43703 on 2613 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 41811 for 2613 obs., Lambda: 0.001, Delta: 0.0433\n", "initial chi^2 41813 on 2613 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 41195 for 2613 obs., Lambda: 0.001, Delta: 0.0148\n", "initial chi^2 41196 on 2613 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 40988 for 2613 obs., Lambda: 0.001, Delta: 0.00505\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 40988 on 2613 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 40200 for 2613 obs., Lambda: 0.001, Delta: 0.0192\n", "initial chi^2 40200 on 2613 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 40122 for 2613 obs., Lambda: 0.001, Delta: 0.00194\n", "initial chi^2 40122 on 2613 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 40094 for 2613 obs., Lambda: 0.001, Delta: 0.000695\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 40094 on 2613 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 30674 for 2613 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 30674 on 2613 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 28028 for 2613 obs., Lambda: 0.001, Delta: 0.0863\n", "initial chi^2 28028 on 2613 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 27283 for 2613 obs., Lambda: 0.001, Delta: 0.0266\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 27283 on 2613 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 26698 for 2613 obs., Lambda: 0.001, Delta: 0.0214\n", "initial chi^2 26698 on 2613 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 26393 for 2613 obs., Lambda: 0.001, Delta: 0.0114\n", "initial chi^2 26393 on 2613 obs.\n", "new chi^2 26781 on 2613 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 26780 on 2613 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 26776 on 2613 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 26740 on 2613 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.31s, Chi**2: 26609 for 2613 obs., Lambda: 0.01, Delta: -0.00819\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 4.8922e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 4.1278e+05 for 4001 obs., Lambda: 0.001, Delta: 0.156\n", "initial chi^2 4.1277e+05 on 4001 obs.\n", "new chi^2 4.9987e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4.7777e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.31s, Chi**2: 3.7584e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0895\n", "initial chi^2 3.7585e+05 on 4001 obs.\n", "new chi^2 4.7722e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.22s, Chi**2: 3.4941e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0703\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_0.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:25,916] Finished trial#0 resulted in value: 1000000000.0. Current best value is 1000000000.0 with parameters: {'Limits lower bound': 57.452238762366605, 'Limits upper bound': 135.8192970113004, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 2, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.1101e+05 on 1761 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 66006 for 1761 obs., Lambda: 0.001, Delta: 0.919\n", "initial chi^2 66006 on 1761 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 66004 for 1761 obs., Lambda: 0.001, Delta: 2.45e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 66550 on 1761 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 66547 for 1761 obs., Lambda: 0.001, Delta: 4.12e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 66547 on 1761 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 51748 for 1761 obs., Lambda: 0.001, Delta: 0.222\n", "initial chi^2 51769 on 1761 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 28112 for 1761 obs., Lambda: 0.001, Delta: 0.457\n", "initial chi^2 28146 on 1761 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 19764 for 1761 obs., Lambda: 0.001, Delta: 0.298\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 19771 on 1761 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 17682 for 1761 obs., Lambda: 0.001, Delta: 0.106\n", "initial chi^2 17683 on 1761 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 17446 for 1761 obs., Lambda: 0.001, Delta: 0.0134\n", "initial chi^2 17446 on 1761 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 17404 for 1761 obs., Lambda: 0.001, Delta: 0.00241\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 17404 on 1761 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 16924 for 1761 obs., Lambda: 0.001, Delta: 0.0276\n", "initial chi^2 16924 on 1761 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 16907 for 1761 obs., Lambda: 0.001, Delta: 0.000973\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 16907 on 1761 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 12779 for 1761 obs., Lambda: 0.001, Delta: 0.244\n", "initial chi^2 12779 on 1761 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 12497 for 1761 obs., Lambda: 0.001, Delta: 0.0221\n", "initial chi^2 12497 on 1761 obs.\n", "new chi^2 12563 on 1761 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 12563 on 1761 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 12562 on 1761 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.16s, Chi**2: 12558 for 1761 obs., Lambda: 0.001, Delta: -0.0049\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 12558 on 1761 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 12413 for 1761 obs., Lambda: 0.001, Delta: 0.0116\n", "initial chi^2 12413 on 1761 obs.\n", "new chi^2 12426 on 1761 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.14s, Chi**2: 12426 for 1761 obs., Lambda: 0.001, Delta: -0.00109\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 3.4057e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 1.7499e+05 for 4001 obs., Lambda: 0.001, Delta: 0.486\n", "initial chi^2 1.7497e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 1.2852e+05 for 4001 obs., Lambda: 0.001, Delta: 0.265\n", "initial chi^2 1.2852e+05 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 1.2817e+05 for 4001 obs., Lambda: 0.001, Delta: 0.00271\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_1.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:29,441] Finished trial#1 resulted in value: 23.49499023081628. Current best value is 23.49499023081628 with parameters: {'Limits lower bound': 60.70009609262659, 'Limits upper bound': 113.51243573355376, 'limits refine': False, 'Background type': 'inv interpolate', 'Number of coefficietns': 1, 'Background refine': False, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 4.0874e+05 on 897 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 27840 for 897 obs., Lambda: 0.001, Delta: 0.932\n", "initial chi^2 27840 on 897 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 27835 for 897 obs., Lambda: 0.001, Delta: 0.000181\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 1.4422e+05 on 897 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 28179 for 897 obs., Lambda: 0.001, Delta: 0.805\n", "initial chi^2 28179 on 897 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 28179 for 897 obs., Lambda: 0.001, Delta: 4.3e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 28179 on 897 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 20861 for 897 obs., Lambda: 0.001, Delta: 0.26\n", "initial chi^2 20870 on 897 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 6903.1 for 897 obs., Lambda: 0.001, Delta: 0.669\n", "initial chi^2 6922.1 on 897 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 4687.9 for 897 obs., Lambda: 0.001, Delta: 0.323\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 5278.8 on 897 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 5083.8 for 897 obs., Lambda: 0.001, Delta: 0.0369\n", "initial chi^2 5083.7 on 897 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 5060.9 for 897 obs., Lambda: 0.001, Delta: 0.00448\n", "initial chi^2 5060.9 on 897 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 5058 for 897 obs., Lambda: 0.001, Delta: 0.00057\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 5058 on 897 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 4528.3 for 897 obs., Lambda: 0.001, Delta: 0.105\n", "initial chi^2 4528.3 on 897 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 4524.5 for 897 obs., Lambda: 0.001, Delta: 0.000836\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 4524.5 on 897 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 4356.6 for 897 obs., Lambda: 0.001, Delta: 0.0371\n", "initial chi^2 4357.3 on 897 obs.\n", "new chi^2 4678 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4690.9 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4754.7 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4467.2 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.14s, Chi**2: 3886.6 for 897 obs., Lambda: 0.1, Delta: 0.108\n", "initial chi^2 3886.5 on 897 obs.\n", "new chi^2 4435.8 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.09s, Chi**2: 3705.4 for 897 obs., Lambda: 0.1, Delta: 0.0466\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 3705.3 on 897 obs.\n", "new chi^2 4426.8 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4464.3 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4083.1 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.13s, Chi**2: 3411 for 897 obs., Lambda: 0.1, Delta: 0.0794\n", "initial chi^2 3411 on 897 obs.\n", "new chi^2 4117.8 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.08s, Chi**2: 3349.6 for 897 obs., Lambda: 0.1, Delta: 0.018\n", "initial chi^2 3349.5 on 897 obs.\n", "new chi^2 4122.8 on 897 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.08s, Chi**2: 3340 for 897 obs., Lambda: 0.1, Delta: 0.00284\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.7531e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 1.7002e+05 for 4001 obs., Lambda: 0.001, Delta: 0.382\n", "initial chi^2 1.7001e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.26s, Chi**2: 1.5761e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0729\n", "initial chi^2 1.5762e+05 on 4001 obs.\n", " Cycle: 2, Time: 0.25s, Chi**2: 1.4291e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0933\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_2.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:32,883] Finished trial#2 resulted in value: 24.809242745855954. Current best value is 23.49499023081628 with parameters: {'Limits lower bound': 60.70009609262659, 'Limits upper bound': 113.51243573355376, 'limits refine': False, 'Background type': 'inv interpolate', 'Number of coefficietns': 1, 'Background refine': False, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 4.0365e+05 on 917 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 20415 for 917 obs., Lambda: 0.001, Delta: 0.949\n", "initial chi^2 20415 on 917 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 20414 for 917 obs., Lambda: 0.001, Delta: 4.69e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_3.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:34,324] Finished trial#3 resulted in value: 22.387756506117316. Current best value is 22.387756506117316 with parameters: {'Limits lower bound': 72.9587929595284, 'Limits upper bound': 100.4338844651336, 'limits refine': False, 'Background type': 'inv interpolate', 'Number of coefficietns': 14, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 5.322e+05 on 818 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.2222e+05 for 818 obs., Lambda: 0.001, Delta: 0.77\n", "initial chi^2 1.2222e+05 on 818 obs.\n", " Cycle: 1, Time: 0.03s, Chi**2: 1.2222e+05 for 818 obs., Lambda: 0.001, Delta: 8.83e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 2 variables:\n", "initial chi^2 1.2435e+05 on 818 obs.\n", " Cycle: 0, Time: 0.03s, Chi**2: 1.2368e+05 for 818 obs., Lambda: 0.001, Delta: 0.00543\n", "initial chi^2 1.2368e+05 on 818 obs.\n", " Cycle: 1, Time: 0.03s, Chi**2: 1.2368e+05 for 818 obs., Lambda: 0.001, Delta: 1.1e-08\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2368e+05 on 818 obs.\n", " Cycle: 0, Time: 0.03s, Chi**2: 1.1108e+05 for 818 obs., Lambda: 0.001, Delta: 0.102\n", "initial chi^2 1.1108e+05 on 818 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 91276 for 818 obs., Lambda: 0.001, Delta: 0.178\n", "initial chi^2 91287 on 818 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 70793 for 818 obs., Lambda: 0.001, Delta: 0.225\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 70803 on 818 obs.\n", " Cycle: 0, Time: 0.03s, Chi**2: 51783 for 818 obs., Lambda: 0.001, Delta: 0.269\n", "initial chi^2 51791 on 818 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 39605 for 818 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 39609 on 818 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 32580 for 818 obs., Lambda: 0.001, Delta: 0.177\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 32582 on 818 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 28601 for 818 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 28602 on 818 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 27156 for 818 obs., Lambda: 0.001, Delta: 0.0506\n", "initial chi^2 27156 on 818 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 26526 for 818 obs., Lambda: 0.001, Delta: 0.0232\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 26526 on 818 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 5691.2 for 818 obs., Lambda: 0.001, Delta: 0.785\n", "initial chi^2 5691.3 on 818 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 4955.4 for 818 obs., Lambda: 0.001, Delta: 0.129\n", "initial chi^2 4955.4 on 818 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 4746.1 for 818 obs., Lambda: 0.001, Delta: 0.0422\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 4746.1 on 818 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 4692.7 for 818 obs., Lambda: 0.001, Delta: 0.0112\n", "initial chi^2 4692.7 on 818 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 4692.4 for 818 obs., Lambda: 0.001, Delta: 4.97e-05\n", "converged\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.925e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.25s, Chi**2: 1.6922e+05 for 4001 obs., Lambda: 0.001, Delta: 0.421\n", "initial chi^2 1.6923e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.24s, Chi**2: 1.5467e+05 for 4001 obs., Lambda: 0.001, Delta: 0.086\n", "initial chi^2 1.5467e+05 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 1.4901e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0366\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_4.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:37,082] Finished trial#4 resulted in value: 25.33325419003514. Current best value is 22.387756506117316 with parameters: {'Limits lower bound': 72.9587929595284, 'Limits upper bound': 100.4338844651336, 'limits refine': False, 'Background type': 'inv interpolate', 'Number of coefficietns': 14, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 3.4856e+05 on 783 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 18855 for 783 obs., Lambda: 0.001, Delta: 0.946\n", "initial chi^2 18855 on 783 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 18853 for 783 obs., Lambda: 0.001, Delta: 7.46e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 20005 on 783 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 18543 for 783 obs., Lambda: 0.001, Delta: 0.0731\n", "initial chi^2 18543 on 783 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 18538 for 783 obs., Lambda: 0.001, Delta: 0.000239\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 18538 on 783 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 13689 for 783 obs., Lambda: 0.001, Delta: 0.262\n", "initial chi^2 13694 on 783 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 4038.8 for 783 obs., Lambda: 0.001, Delta: 0.705\n", "initial chi^2 4050.2 on 783 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2170.1 for 783 obs., Lambda: 0.001, Delta: 0.464\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 2170.9 on 783 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2169.8 for 783 obs., Lambda: 0.001, Delta: 0.000508\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2169.7 on 783 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1991 for 783 obs., Lambda: 0.001, Delta: 0.0824\n", "initial chi^2 1991 on 783 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1989.8 for 783 obs., Lambda: 0.001, Delta: 0.000632\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 1989.8 on 783 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1511.8 for 783 obs., Lambda: 0.001, Delta: 0.24\n", "initial chi^2 1511.8 on 783 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1490 for 783 obs., Lambda: 0.001, Delta: 0.0144\n", "initial chi^2 1490 on 783 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1489.7 for 783 obs., Lambda: 0.001, Delta: 0.00024\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1489.7 on 783 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1425.3 for 783 obs., Lambda: 0.001, Delta: 0.0432\n", "initial chi^2 1425.3 on 783 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1337.9 for 783 obs., Lambda: 0.001, Delta: 0.0613\n", "initial chi^2 1337.9 on 783 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1267 for 783 obs., Lambda: 0.001, Delta: 0.053\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1.2657e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 1.8202e+05 for 4001 obs., Lambda: 0.001, Delta: 0.856\n", "initial chi^2 1.8204e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 1.3492e+05 for 4001 obs., Lambda: 0.001, Delta: 0.259\n", "initial chi^2 1.3493e+05 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 1.2105e+05 for 4001 obs., Lambda: 0.001, Delta: 0.103\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_5.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:40,425] Finished trial#5 resulted in value: 22.833791307661706. Current best value is 22.387756506117316 with parameters: {'Limits lower bound': 72.9587929595284, 'Limits upper bound': 100.4338844651336, 'limits refine': False, 'Background type': 'inv interpolate', 'Number of coefficietns': 14, 'Background refine': True, 'Instrument_parameters refine Zero': False, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': False, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 5.446e+05 on 1059 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 69741 for 1059 obs., Lambda: 0.001, Delta: 0.872\n", "initial chi^2 69741 on 1059 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 69697 for 1059 obs., Lambda: 0.001, Delta: 0.000631\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 69886 on 1059 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 68277 for 1059 obs., Lambda: 0.001, Delta: 0.023\n", "initial chi^2 68277 on 1059 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 68128 for 1059 obs., Lambda: 0.001, Delta: 0.00218\n", "initial chi^2 68128 on 1059 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 67995 for 1059 obs., Lambda: 0.001, Delta: 0.00195\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 67995 on 1059 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 56845 for 1059 obs., Lambda: 0.001, Delta: 0.164\n", "initial chi^2 56851 on 1059 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 34183 for 1059 obs., Lambda: 0.001, Delta: 0.399\n", "initial chi^2 34196 on 1059 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 16881 for 1059 obs., Lambda: 0.001, Delta: 0.506\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 14350 on 1059 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 9768.1 for 1059 obs., Lambda: 0.001, Delta: 0.319\n", "initial chi^2 9769.8 on 1059 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 8435.9 for 1059 obs., Lambda: 0.001, Delta: 0.137\n", "initial chi^2 8436.3 on 1059 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 7799.1 for 1059 obs., Lambda: 0.001, Delta: 0.0755\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 7798.9 on 1059 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 6747.1 for 1059 obs., Lambda: 0.001, Delta: 0.135\n", "initial chi^2 6747 on 1059 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 6554.3 for 1059 obs., Lambda: 0.001, Delta: 0.0286\n", "initial chi^2 6554.2 on 1059 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 6444.5 for 1059 obs., Lambda: 0.001, Delta: 0.0167\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 6444.5 on 1059 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2161.9 for 1059 obs., Lambda: 0.001, Delta: 0.665\n", "initial chi^2 2161.9 on 1059 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1932 for 1059 obs., Lambda: 0.001, Delta: 0.106\n", "initial chi^2 1932 on 1059 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1903.3 for 1059 obs., Lambda: 0.001, Delta: 0.0148\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 1903.3 on 1059 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1691.9 for 1059 obs., Lambda: 0.001, Delta: 0.111\n", "initial chi^2 1691.8 on 1059 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1606.9 for 1059 obs., Lambda: 0.001, Delta: 0.0502\n", "initial chi^2 1606.9 on 1059 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1607.4 for 1059 obs., Lambda: 0.001, Delta: -0.000306\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 1.7936e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 35214 for 4001 obs., Lambda: 0.001, Delta: 0.98\n", "initial chi^2 35223 on 4001 obs.\n", " Cycle: 1, Time: 0.21s, Chi**2: 33788 for 4001 obs., Lambda: 0.001, Delta: 0.0407\n", "initial chi^2 33787 on 4001 obs.\n", "new chi^2 33824 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.24s, Chi**2: 33825 for 4001 obs., Lambda: 0.001, Delta: -0.00112\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_6.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:44,214] Finished trial#6 resulted in value: 12.070192334890336. Current best value is 12.070192334890336 with parameters: {'Limits lower bound': 54.04462149969841, 'Limits upper bound': 85.8067320759842, 'limits refine': True, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': False}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.3185e+05 on 1746 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 78305 for 1746 obs., Lambda: 0.001, Delta: 0.906\n", "initial chi^2 78305 on 1746 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 78304 for 1746 obs., Lambda: 0.001, Delta: 2.3e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 7.3083e+05 on 1746 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 81965 for 1746 obs., Lambda: 0.001, Delta: 0.888\n", "initial chi^2 81965 on 1746 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 77715 for 1746 obs., Lambda: 0.001, Delta: 0.0518\n", "initial chi^2 77715 on 1746 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 76598 for 1746 obs., Lambda: 0.001, Delta: 0.0144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 76598 on 1746 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 61705 for 1746 obs., Lambda: 0.001, Delta: 0.194\n", "initial chi^2 61717 on 1746 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 34855 for 1746 obs., Lambda: 0.001, Delta: 0.435\n", "initial chi^2 34869 on 1746 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 18465 for 1746 obs., Lambda: 0.001, Delta: 0.47\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 18466 on 1746 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 12434 for 1746 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 12435 on 1746 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 10098 for 1746 obs., Lambda: 0.001, Delta: 0.188\n", "initial chi^2 10099 on 1746 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 8986.6 for 1746 obs., Lambda: 0.001, Delta: 0.11\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 8986.3 on 1746 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 7681 for 1746 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 7680.9 on 1746 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 7432.1 for 1746 obs., Lambda: 0.001, Delta: 0.0324\n", "initial chi^2 7431.9 on 1746 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 7320.4 for 1746 obs., Lambda: 0.001, Delta: 0.015\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 7320.3 on 1746 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3100.6 for 1746 obs., Lambda: 0.001, Delta: 0.576\n", "initial chi^2 3100.6 on 1746 obs.\n", "new chi^2 7091.9 on 1746 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7119.2 on 1746 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 3408.6 on 1746 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.19s, Chi**2: 2953.2 for 1746 obs., Lambda: 0.01, Delta: 0.0475\n", "initial chi^2 2953.3 on 1746 obs.\n", "new chi^2 4095.9 on 1746 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.11s, Chi**2: 2932.1 for 1746 obs., Lambda: 0.01, Delta: 0.00718\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 2932.1 on 1746 obs.\n", "new chi^2 7123.6 on 1746 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6281.5 on 1746 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.13s, Chi**2: 2774.1 for 1746 obs., Lambda: 0.01, Delta: 0.0539\n", "initial chi^2 2774.1 on 1746 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2643.8 for 1746 obs., Lambda: 0.01, Delta: 0.047\n", "initial chi^2 2643.8 on 1746 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2625.4 for 1746 obs., Lambda: 0.01, Delta: 0.00694\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 99639 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 31310 for 4001 obs., Lambda: 0.001, Delta: 0.686\n", "initial chi^2 31311 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 23349 for 4001 obs., Lambda: 0.001, Delta: 0.254\n", "initial chi^2 23347 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 20714 for 4001 obs., Lambda: 0.001, Delta: 0.113\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_7.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:48,349] Finished trial#7 resulted in value: 9.445699436110713. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 4.6372e+05 on 1056 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 22928 for 1056 obs., Lambda: 0.001, Delta: 0.951\n", "initial chi^2 22928 on 1056 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 22927 for 1056 obs., Lambda: 0.001, Delta: 4.3e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 4.0626e+05 on 1056 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 3.7228e+05 for 1056 obs., Lambda: 0.001, Delta: 0.0836\n", "initial chi^2 3.7228e+05 on 1056 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 3.7228e+05 for 1056 obs., Lambda: 0.001, Delta: 4.59e-07\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 3.7228e+05 on 1056 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 3.6542e+05 for 1056 obs., Lambda: 0.001, Delta: 0.0184\n", "initial chi^2 3.6542e+05 on 1056 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 3.5565e+05 for 1056 obs., Lambda: 0.001, Delta: 0.0267\n", "initial chi^2 3.5565e+05 on 1056 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 3.4475e+05 for 1056 obs., Lambda: 0.001, Delta: 0.0307\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 3.4475e+05 on 1056 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 3.3683e+05 for 1056 obs., Lambda: 0.001, Delta: 0.023\n", "initial chi^2 3.3684e+05 on 1056 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 3.3257e+05 for 1056 obs., Lambda: 0.001, Delta: 0.0127\n", "initial chi^2 3.3257e+05 on 1056 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 3.2987e+05 for 1056 obs., Lambda: 0.001, Delta: 0.00811\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 3.2987e+05 on 1056 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 3.2766e+05 for 1056 obs., Lambda: 0.001, Delta: 0.0067\n", "initial chi^2 3.2766e+05 on 1056 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 3.2554e+05 for 1056 obs., Lambda: 0.001, Delta: 0.00646\n", "initial chi^2 3.2554e+05 on 1056 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 3.2371e+05 for 1056 obs., Lambda: 0.001, Delta: 0.00563\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 3.2371e+05 on 1056 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.5196e+05 for 1056 obs., Lambda: 0.001, Delta: 0.222\n", "initial chi^2 2.5196e+05 on 1056 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.7007e+05 for 1056 obs., Lambda: 0.001, Delta: 0.325\n", "initial chi^2 1.7002e+05 on 1056 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 98100 for 1056 obs., Lambda: 0.001, Delta: 0.423\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 98210 on 1056 obs.\n", "new chi^2 1.0028e+06 on 1056 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.517e+05 on 1056 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.12s, Chi**2: 86808 for 1056 obs., Lambda: 0.01, Delta: 0.116\n", "initial chi^2 93829 on 1056 obs.\n", "new chi^2 1.1459e+05 on 1056 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.10s, Chi**2: 36992 for 1056 obs., Lambda: 0.01, Delta: 0.606\n", "initial chi^2 36690 on 1056 obs.\n", "new chi^2 59525 on 1056 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.10s, Chi**2: 35656 for 1056 obs., Lambda: 0.01, Delta: 0.0282\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIImath.py:229: RuntimeWarning: invalid value encountered in true_divide\n", " Amatlam = Amat/Anorm\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "ouch #2 linear algebra error in making v-cov matrix\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_8.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.9043e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.35s, Chi**2: 2.3021e+06 for 4001 obs., Lambda: 0.001, Delta: 0.741\n", "initial chi^2 2.3022e+06 on 4001 obs.\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:811: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT)*len(TwinLaw),axis=1).T\n", "/opt/conda/GSASII/GSASIIstrMath.py:2505: RuntimeWarning: invalid value encountered in sqrt\n", " A = 1.0/np.sqrt((MD*cosP)**2+sinP**2/MD)\n", "/opt/conda/GSASII/GSASIIstrMath.py:36: RuntimeWarning: invalid value encountered in arcsin\n", " asind = lambda x: 180.*np.arcsin(x)/np.pi\n", "/opt/conda/GSASII/GSASIImath.py:215: UserWarning: Warning: converting a masked element to nan.\n", " icycle,time.time()-time0,chisq1,Nobs,lamMax,deltaChi2))\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ " Cycle: 1, Time: 0.58s, Chi**2: nan for 4001 obs., Lambda: 0.001, Delta: nan\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:923: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT),axis=1).T\n", "/opt/conda/GSASII/GSASIIstrMath.py:2521: RuntimeWarning: invalid value encountered in sqrt\n", " A = 1.0/np.sqrt((MD*cosP)**2+sinP**2/MD)\n", "/opt/conda/GSASII/GSASIImpsubs.py:144: RuntimeWarning: invalid value encountered in greater\n", " refl8im = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[11+im]*(1.+kRatio)),0.0))\n", "/opt/conda/GSASII/GSASIImath.py:175: RuntimeWarning: invalid value encountered in less\n", " psing = np.where(np.abs(Adiag) < 1.e-14,True,False)\n", "/opt/conda/GSASII/GSASIImath.py:182: UserWarning: Warning: converting a masked element to nan.\n", " G2fil.G2Print('initial chi^2 %.5g on %d obs.'%(chisq0,Nobs))\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "initial chi^2 nan on 4001 obs.\n", "ouch #1 bad SVD inversion; change parameterization for []\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMain.py:127: UserWarning: Warning: converting a masked element to nan.\n", " printFile.write(' wR = %7.2f%%, chi**2 = %12.6g, GOF = %6.2f\\n'%(Rvals['Rwp'],Rvals['chisq'],Rvals['GOF']))\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:53,070] Finished trial#8 resulted in value: 45.81304145635423. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2794e+06 on 2778 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 95630 for 2778 obs., Lambda: 0.001, Delta: 0.925\n", "initial chi^2 95630 on 2778 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 95627 for 2778 obs., Lambda: 0.001, Delta: 2.57e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 96035 on 2778 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 92141 for 2778 obs., Lambda: 0.001, Delta: 0.0406\n", "initial chi^2 92141 on 2778 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 92110 for 2778 obs., Lambda: 0.001, Delta: 0.000338\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 92110 on 2778 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 71397 for 2778 obs., Lambda: 0.001, Delta: 0.225\n", "initial chi^2 71425 on 2778 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 43190 for 2778 obs., Lambda: 0.001, Delta: 0.395\n", "initial chi^2 43178 on 2778 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 23895 for 2778 obs., Lambda: 0.001, Delta: 0.447\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 23890 on 2778 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 15099 for 2778 obs., Lambda: 0.001, Delta: 0.368\n", "initial chi^2 15097 on 2778 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 12341 for 2778 obs., Lambda: 0.001, Delta: 0.183\n", "initial chi^2 12340 on 2778 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 11482 for 2778 obs., Lambda: 0.001, Delta: 0.0695\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 11482 on 2778 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 10567 for 2778 obs., Lambda: 0.001, Delta: 0.0797\n", "initial chi^2 10566 on 2778 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 10506 for 2778 obs., Lambda: 0.001, Delta: 0.00575\n", "initial chi^2 10505 on 2778 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 10492 for 2778 obs., Lambda: 0.001, Delta: 0.00132\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 10492 on 2778 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 9425.6 for 2778 obs., Lambda: 0.001, Delta: 0.102\n", "initial chi^2 9425.8 on 2778 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 5236.8 for 2778 obs., Lambda: 0.001, Delta: 0.444\n", "initial chi^2 5236.7 on 2778 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 4872.4 for 2778 obs., Lambda: 0.001, Delta: 0.0696\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 29 variables:\n", "initial chi^2 4872.3 on 2778 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 4192.1 for 2778 obs., Lambda: 0.001, Delta: 0.14\n", "initial chi^2 4192.2 on 2778 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 4080.7 for 2778 obs., Lambda: 0.001, Delta: 0.0266\n", "initial chi^2 4080.6 on 2778 obs.\n", "new chi^2 4088 on 2778 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 4090.2 on 2778 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.24s, Chi**2: 4089.9 for 2778 obs., Lambda: 0.001, Delta: -0.00227\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 29 variables:\n", "initial chi^2 3.0403e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 29678 for 4001 obs., Lambda: 0.001, Delta: 0.99\n", "initial chi^2 29681 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 24597 for 4001 obs., Lambda: 0.001, Delta: 0.171\n", "initial chi^2 24595 on 4001 obs.\n", " Cycle: 2, Time: 0.22s, Chi**2: 21034 for 4001 obs., Lambda: 0.001, Delta: 0.145\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_9.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:34:58,424] Finished trial#9 resulted in value: 9.518079398823147. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 3.8776e+05 on 855 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 21915 for 855 obs., Lambda: 0.001, Delta: 0.943\n", "initial chi^2 21915 on 855 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 21914 for 855 obs., Lambda: 0.001, Delta: 4.93e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 2.9268e+05 on 855 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.7764e+05 for 855 obs., Lambda: 0.001, Delta: 0.393\n", "initial chi^2 1.7764e+05 on 855 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.2935e+05 for 855 obs., Lambda: 0.001, Delta: 0.272\n", "initial chi^2 1.2935e+05 on 855 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.2555e+05 for 855 obs., Lambda: 0.001, Delta: 0.0294\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.2555e+05 on 855 obs.\n", "new chi^2 1.288e+05 on 855 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.288e+05 on 855 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.2798e+05 on 855 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.2292e+05 for 855 obs., Lambda: 0.1, Delta: 0.0209\n", "initial chi^2 1.2292e+05 on 855 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.2058e+05 for 855 obs., Lambda: 0.1, Delta: 0.019\n", "initial chi^2 1.2059e+05 on 855 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.157e+05 for 855 obs., Lambda: 0.1, Delta: 0.0405\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.157e+05 on 855 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 1.0278e+05 for 855 obs., Lambda: 0.001, Delta: 0.112\n", "initial chi^2 1.0278e+05 on 855 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 85982 for 855 obs., Lambda: 0.001, Delta: 0.163\n", "initial chi^2 85983 on 855 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 70477 for 855 obs., Lambda: 0.001, Delta: 0.18\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 70477 on 855 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 58385 for 855 obs., Lambda: 0.001, Delta: 0.172\n", "initial chi^2 58385 on 855 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 49474 for 855 obs., Lambda: 0.001, Delta: 0.153\n", "initial chi^2 49474 on 855 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 42775 for 855 obs., Lambda: 0.001, Delta: 0.135\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 42775 on 855 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 37094 for 855 obs., Lambda: 0.001, Delta: 0.133\n", "initial chi^2 37094 on 855 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 32833 for 855 obs., Lambda: 0.001, Delta: 0.115\n", "initial chi^2 32833 on 855 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 29667 for 855 obs., Lambda: 0.001, Delta: 0.0964\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 29667 on 855 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 25766 for 855 obs., Lambda: 0.001, Delta: 0.132\n", "initial chi^2 25766 on 855 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 23275 for 855 obs., Lambda: 0.001, Delta: 0.0967\n", "initial chi^2 23276 on 855 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 19253 for 855 obs., Lambda: 0.001, Delta: 0.173\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 5.556e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 1.8027e+05 for 4001 obs., Lambda: 0.001, Delta: 0.676\n", "initial chi^2 1.803e+05 on 4001 obs.\n", "new chi^2 2.0389e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 2.0375e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.0232e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9193e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.37s, Chi**2: 1.6617e+05 for 4001 obs., Lambda: 0.1, Delta: 0.0783\n", "initial chi^2 1.6617e+05 on 4001 obs.\n", "new chi^2 1.8878e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.7269e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 1.6548e+05 for 4001 obs., Lambda: 1, Delta: 0.00416\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_10.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:01,935] Finished trial#10 resulted in value: 26.697110136853254. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.5806e+05 on 1739 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 31346 for 1739 obs., Lambda: 0.001, Delta: 0.959\n", "initial chi^2 31346 on 1739 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31344 for 1739 obs., Lambda: 0.001, Delta: 5.87e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 31371 on 1739 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 31356 for 1739 obs., Lambda: 0.001, Delta: 0.00048\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 31356 on 1739 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 19443 for 1739 obs., Lambda: 0.001, Delta: 0.38\n", "initial chi^2 19465 on 1739 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 8670.4 for 1739 obs., Lambda: 0.001, Delta: 0.555\n", "initial chi^2 8658.3 on 1739 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 4873.3 for 1739 obs., Lambda: 0.001, Delta: 0.437\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 4871.3 on 1739 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4308.6 for 1739 obs., Lambda: 0.001, Delta: 0.116\n", "initial chi^2 4308.6 on 1739 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4276 for 1739 obs., Lambda: 0.001, Delta: 0.00758\n", "initial chi^2 4275.9 on 1739 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 4272.4 for 1739 obs., Lambda: 0.001, Delta: 0.000827\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 4272.4 on 1739 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 4124.6 for 1739 obs., Lambda: 0.001, Delta: 0.0346\n", "initial chi^2 4124.6 on 1739 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 4123.5 for 1739 obs., Lambda: 0.001, Delta: 0.000273\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 4123.5 on 1739 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 3638.5 for 1739 obs., Lambda: 0.001, Delta: 0.118\n", "initial chi^2 3638.5 on 1739 obs.\n", "new chi^2 3644.1 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.12s, Chi**2: 3643.5 for 1739 obs., Lambda: 0.001, Delta: -0.00139\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 3643.5 on 1739 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 3366.4 for 1739 obs., Lambda: 0.001, Delta: 0.0761\n", "initial chi^2 3366.5 on 1739 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 3333.9 for 1739 obs., Lambda: 0.001, Delta: 0.00966\n", "initial chi^2 3334 on 1739 obs.\n", "new chi^2 3360.1 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 3359.9 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 3357.2 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.17s, Chi**2: 3343.6 for 1739 obs., Lambda: 0.001, Delta: -0.0029\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.1966e+05 on 4001 obs.\n", "new chi^2 1.674e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.21s, Chi**2: 1e+05 for 4001 obs., Lambda: 0.001, Delta: 0.164\n", "initial chi^2 99995 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 42926 for 4001 obs., Lambda: 0.001, Delta: 0.571\n", "initial chi^2 42921 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 28372 for 4001 obs., Lambda: 0.001, Delta: 0.339\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_11.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:05,799] Finished trial#11 resulted in value: 11.054266471326548. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.5532e+05 on 1813 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 78786 for 1813 obs., Lambda: 0.001, Delta: 0.908\n", "initial chi^2 78786 on 1813 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 78784 for 1813 obs., Lambda: 0.001, Delta: 2.24e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 6.9084e+05 on 1813 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.0862e+05 for 1813 obs., Lambda: 0.001, Delta: 0.843\n", "initial chi^2 1.0862e+05 on 1813 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 91636 for 1813 obs., Lambda: 0.001, Delta: 0.156\n", "initial chi^2 91636 on 1813 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85836 for 1813 obs., Lambda: 0.001, Delta: 0.0633\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 85836 on 1813 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 69142 for 1813 obs., Lambda: 0.001, Delta: 0.194\n", "initial chi^2 69152 on 1813 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 40743 for 1813 obs., Lambda: 0.001, Delta: 0.411\n", "initial chi^2 40758 on 1813 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 21824 for 1813 obs., Lambda: 0.001, Delta: 0.465\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 21824 on 1813 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 14665 for 1813 obs., Lambda: 0.001, Delta: 0.328\n", "initial chi^2 14667 on 1813 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 11891 for 1813 obs., Lambda: 0.001, Delta: 0.189\n", "initial chi^2 11891 on 1813 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 10558 for 1813 obs., Lambda: 0.001, Delta: 0.112\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 10558 on 1813 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 8883.7 for 1813 obs., Lambda: 0.001, Delta: 0.159\n", "initial chi^2 8883.4 on 1813 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 8515.4 for 1813 obs., Lambda: 0.001, Delta: 0.0414\n", "initial chi^2 8515.2 on 1813 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 8349.2 for 1813 obs., Lambda: 0.001, Delta: 0.0195\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8349 on 1813 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4537.1 for 1813 obs., Lambda: 0.001, Delta: 0.457\n", "initial chi^2 4537 on 1813 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4142.6 for 1813 obs., Lambda: 0.001, Delta: 0.0869\n", "initial chi^2 4142.5 on 1813 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 4098.3 for 1813 obs., Lambda: 0.001, Delta: 0.0107\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 4098.3 on 1813 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 3591.3 for 1813 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 3591.3 on 1813 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 3508 for 1813 obs., Lambda: 0.001, Delta: 0.0232\n", "initial chi^2 3508 on 1813 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 3493.5 for 1813 obs., Lambda: 0.001, Delta: 0.00414\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.3095e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 85129 for 4001 obs., Lambda: 0.001, Delta: 0.35\n", "initial chi^2 85128 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 78985 for 4001 obs., Lambda: 0.001, Delta: 0.0722\n", "initial chi^2 78985 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 76648 for 4001 obs., Lambda: 0.001, Delta: 0.0296\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_12.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:09,637] Finished trial#12 resulted in value: 18.16959680852385. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1427e+06 on 2029 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9617e+05 for 2029 obs., Lambda: 0.001, Delta: 0.828\n", "initial chi^2 1.9617e+05 on 2029 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9616e+05 for 2029 obs., Lambda: 0.001, Delta: 9.94e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9781e+05 on 2029 obs.\n", "new chi^2 1.9867e+05 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.9874e+05 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.15s, Chi**2: 1.9833e+05 for 2029 obs., Lambda: 0.01, Delta: -0.0026\n", "converged\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 1.9833e+05 on 2029 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7355e+05 for 2029 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.7357e+05 on 2029 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.3292e+05 for 2029 obs., Lambda: 0.001, Delta: 0.234\n", "initial chi^2 1.3297e+05 on 2029 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 97544 for 2029 obs., Lambda: 0.001, Delta: 0.266\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 97577 on 2029 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 80321 for 2029 obs., Lambda: 0.001, Delta: 0.177\n", "initial chi^2 80329 on 2029 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 75439 for 2029 obs., Lambda: 0.001, Delta: 0.0609\n", "initial chi^2 75442 on 2029 obs.\n", "new chi^2 75735 on 2029 obs., 9 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.10s, Chi**2: 75399 for 2029 obs., Lambda: 0.001, Delta: 0.000561\n", "converged\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 75399 on 2029 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 72673 for 2029 obs., Lambda: 0.001, Delta: 0.0362\n", "initial chi^2 72673 on 2029 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 71391 for 2029 obs., Lambda: 0.001, Delta: 0.0176\n", "initial chi^2 71390 on 2029 obs.\n", "new chi^2 72192 on 2029 obs., 9 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 72248 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 73114 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 72320 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 71859 for 2029 obs., Lambda: 0.01, Delta: -0.00658\n", "converged\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 71859 on 2029 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 48387 for 2029 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 48386 on 2029 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 40028 for 2029 obs., Lambda: 0.001, Delta: 0.173\n", "initial chi^2 40026 on 2029 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 38513 for 2029 obs., Lambda: 0.001, Delta: 0.0378\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 38511 on 2029 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 37272 for 2029 obs., Lambda: 0.001, Delta: 0.0322\n", "initial chi^2 37272 on 2029 obs.\n", "new chi^2 37879 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 37812 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 37537 on 2029 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.24s, Chi**2: 37403 for 2029 obs., Lambda: 0.01, Delta: -0.00351\n", "converged\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 3.3469e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 1.9431e+05 for 4001 obs., Lambda: 0.001, Delta: 0.419\n", "initial chi^2 1.943e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 1.81e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0684\n", "initial chi^2 1.8099e+05 on 4001 obs.\n", "new chi^2 1.8941e+05 on 4001 obs., 8 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.8679e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.8406e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.39s, Chi**2: 1.8242e+05 for 4001 obs., Lambda: 0.001, Delta: -0.00789\n", "converged\n", "Found 9 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_13.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:14,129] Finished trial#13 resulted in value: 28.03036906747319. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.084e+06 on 2305 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 90625 for 2305 obs., Lambda: 0.001, Delta: 0.916\n", "initial chi^2 90625 on 2305 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 90623 for 2305 obs., Lambda: 0.001, Delta: 2.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 91224 on 2305 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 91209 for 2305 obs., Lambda: 0.001, Delta: 0.000163\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 91209 on 2305 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 71918 for 2305 obs., Lambda: 0.001, Delta: 0.212\n", "initial chi^2 71940 on 2305 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43891 for 2305 obs., Lambda: 0.001, Delta: 0.39\n", "initial chi^2 43892 on 2305 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 25517 for 2305 obs., Lambda: 0.001, Delta: 0.419\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 25513 on 2305 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 16325 for 2305 obs., Lambda: 0.001, Delta: 0.36\n", "initial chi^2 16325 on 2305 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 12920 for 2305 obs., Lambda: 0.001, Delta: 0.209\n", "initial chi^2 12919 on 2305 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 11698 for 2305 obs., Lambda: 0.001, Delta: 0.0945\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 11698 on 2305 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 10530 for 2305 obs., Lambda: 0.001, Delta: 0.0998\n", "initial chi^2 10530 on 2305 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 10412 for 2305 obs., Lambda: 0.001, Delta: 0.0112\n", "initial chi^2 10412 on 2305 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 10380 for 2305 obs., Lambda: 0.001, Delta: 0.00309\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 10380 on 2305 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 10373 for 2305 obs., Lambda: 0.001, Delta: 0.000662\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 10373 on 2305 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 9469.6 for 2305 obs., Lambda: 0.001, Delta: 0.0871\n", "initial chi^2 9469.6 on 2305 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 9394.2 for 2305 obs., Lambda: 0.001, Delta: 0.00796\n", "initial chi^2 9394.2 on 2305 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 9388 for 2305 obs., Lambda: 0.001, Delta: 0.000653\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.5332e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.4527e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0525\n", "initial chi^2 1.4527e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 1.4354e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0119\n", "initial chi^2 1.4354e+05 on 4001 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 1.4293e+05 for 4001 obs., Lambda: 0.001, Delta: 0.00425\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_14.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:18,070] Finished trial#14 resulted in value: 24.812121618090387. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.163e+06 on 2072 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9623e+05 for 2072 obs., Lambda: 0.001, Delta: 0.831\n", "initial chi^2 1.9623e+05 on 2072 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9623e+05 for 2072 obs., Lambda: 0.001, Delta: 1.02e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 1.9623e+05 on 2072 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9623e+05 for 2072 obs., Lambda: 0.001, Delta: 6.86e-09\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 1.9623e+05 on 2072 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7134e+05 for 2072 obs., Lambda: 0.001, Delta: 0.127\n", "initial chi^2 1.7135e+05 on 2072 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2893e+05 for 2072 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2897e+05 on 2072 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 92929 for 2072 obs., Lambda: 0.001, Delta: 0.279\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 92956 on 2072 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 78534 for 2072 obs., Lambda: 0.001, Delta: 0.155\n", "initial chi^2 78544 on 2072 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 75791 for 2072 obs., Lambda: 0.001, Delta: 0.0351\n", "initial chi^2 75793 on 2072 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 75531 for 2072 obs., Lambda: 0.001, Delta: 0.00345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 75531 on 2072 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 71565 for 2072 obs., Lambda: 0.001, Delta: 0.0525\n", "initial chi^2 71565 on 2072 obs.\n", "new chi^2 72124 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 72121 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 72104 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.20s, Chi**2: 71986 for 2072 obs., Lambda: 0.01, Delta: -0.00588\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 71986 on 2072 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 47108 for 2072 obs., Lambda: 0.001, Delta: 0.346\n", "initial chi^2 47116 on 2072 obs.\n", "new chi^2 95799 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 93495 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 82787 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 51278 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.23s, Chi**2: 41658 for 2072 obs., Lambda: 0.1, Delta: 0.116\n", "initial chi^2 41655 on 2072 obs.\n", "new chi^2 52770 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.14s, Chi**2: 39626 for 2072 obs., Lambda: 0.1, Delta: 0.0487\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 39622 on 2072 obs.\n", "new chi^2 1.1226e+05 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 97056 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 53283 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.21s, Chi**2: 38728 for 2072 obs., Lambda: 0.1, Delta: 0.0226\n", "initial chi^2 38724 on 2072 obs.\n", "new chi^2 52926 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.12s, Chi**2: 38263 for 2072 obs., Lambda: 0.1, Delta: 0.0119\n", "initial chi^2 38259 on 2072 obs.\n", "new chi^2 52480 on 2072 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.12s, Chi**2: 37964 for 2072 obs., Lambda: 0.1, Delta: 0.00771\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.7882e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 1.6232e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0923\n", "initial chi^2 1.6235e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 1.438e+05 for 4001 obs., Lambda: 0.001, Delta: 0.114\n", "initial chi^2 1.4379e+05 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 1.3679e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0487\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_15.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:22,350] Finished trial#15 resulted in value: 24.27334057935506. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.4869e+05 on 1674 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 34265 for 1674 obs., Lambda: 0.001, Delta: 0.954\n", "initial chi^2 34265 on 1674 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 34263 for 1674 obs., Lambda: 0.001, Delta: 4.94e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 4.3248e+05 on 1674 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3.9808e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0796\n", "initial chi^2 3.9808e+05 on 1674 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 3.9808e+05 for 1674 obs., Lambda: 0.001, Delta: -1.2e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 3.9808e+05 on 1674 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 3.8325e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0372\n", "initial chi^2 3.8327e+05 on 1674 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 3.6556e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0462\n", "initial chi^2 3.6558e+05 on 1674 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 3.5382e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0322\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 3.5383e+05 on 1674 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3.4885e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0141\n", "initial chi^2 3.4885e+05 on 1674 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 3.4678e+05 for 1674 obs., Lambda: 0.001, Delta: 0.00595\n", "initial chi^2 3.4678e+05 on 1674 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 3.4574e+05 for 1674 obs., Lambda: 0.001, Delta: 0.00299\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 3.4574e+05 on 1674 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 3.4384e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0055\n", "initial chi^2 3.4384e+05 on 1674 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.4336e+05 for 1674 obs., Lambda: 0.001, Delta: 0.00141\n", "initial chi^2 3.4336e+05 on 1674 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 3.4312e+05 for 1674 obs., Lambda: 0.001, Delta: 0.000711\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 3.4312e+05 on 1674 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.9008e+05 for 1674 obs., Lambda: 0.001, Delta: 0.155\n", "initial chi^2 2.9008e+05 on 1674 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.6916e+05 for 1674 obs., Lambda: 0.001, Delta: 0.0721\n", "initial chi^2 2.6917e+05 on 1674 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 2.4951e+05 for 1674 obs., Lambda: 0.001, Delta: 0.073\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 2.4951e+05 on 1674 obs.\n", "new chi^2 4.4136e+06 on 1674 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.0795e+05 on 1674 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.21s, Chi**2: 2.0198e+05 for 1674 obs., Lambda: 0.01, Delta: 0.191\n", "initial chi^2 2.0198e+05 on 1674 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 1.836e+05 for 1674 obs., Lambda: 0.01, Delta: 0.091\n", "initial chi^2 1.836e+05 on 1674 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 1.3981e+05 for 1674 obs., Lambda: 0.01, Delta: 0.239\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0964e+06 on 4001 obs.\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:811: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT)*len(TwinLaw),axis=1).T\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "new chi^2 1.2569e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.1394e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.48s, Chi**2: 9.6417e+05 for 4001 obs., Lambda: 0.01, Delta: 0.121\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:923: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT),axis=1).T\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "initial chi^2 9.6416e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.34s, Chi**2: 7.9541e+05 for 4001 obs., Lambda: 0.01, Delta: 0.175\n", "initial chi^2 7.9545e+05 on 4001 obs.\n", "new chi^2 7.9838e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.9867e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.48s, Chi**2: 7.6333e+05 for 4001 obs., Lambda: 0.01, Delta: 0.0404\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_16.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:27,727] Finished trial#16 resulted in value: 1000000000.0. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 4.1578e+05 on 815 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 50307 for 815 obs., Lambda: 0.001, Delta: 0.879\n", "initial chi^2 50307 on 815 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 50305 for 815 obs., Lambda: 0.001, Delta: 3.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 3.4861e+05 on 815 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 3.3596e+05 for 815 obs., Lambda: 0.001, Delta: 0.0363\n", "initial chi^2 3.3596e+05 on 815 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 3.3596e+05 for 815 obs., Lambda: 0.001, Delta: 3.9e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 3.3596e+05 on 815 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 3.2738e+05 for 815 obs., Lambda: 0.001, Delta: 0.0255\n", "initial chi^2 3.2738e+05 on 815 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 3.1249e+05 for 815 obs., Lambda: 0.001, Delta: 0.0455\n", "initial chi^2 3.1249e+05 on 815 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 2.9282e+05 for 815 obs., Lambda: 0.001, Delta: 0.063\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 2.9281e+05 on 815 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 2.7918e+05 for 815 obs., Lambda: 0.001, Delta: 0.0466\n", "initial chi^2 2.7918e+05 on 815 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 2.7458e+05 for 815 obs., Lambda: 0.001, Delta: 0.0165\n", "initial chi^2 2.7458e+05 on 815 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 2.7278e+05 for 815 obs., Lambda: 0.001, Delta: 0.00657\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 2.7278e+05 on 815 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 2.6565e+05 for 815 obs., Lambda: 0.001, Delta: 0.0261\n", "initial chi^2 2.6565e+05 on 815 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 2.6296e+05 for 815 obs., Lambda: 0.001, Delta: 0.0101\n", "initial chi^2 2.6296e+05 on 815 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.6139e+05 for 815 obs., Lambda: 0.001, Delta: 0.00597\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 2.614e+05 on 815 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.4759e+05 for 815 obs., Lambda: 0.001, Delta: 0.0528\n", "initial chi^2 2.4759e+05 on 815 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.4309e+05 for 815 obs., Lambda: 0.001, Delta: 0.0182\n", "initial chi^2 2.4309e+05 on 815 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 2.42e+05 for 815 obs., Lambda: 0.001, Delta: 0.00448\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 2.42e+05 on 815 obs.\n", "new chi^2 2.0369e+06 on 815 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.3734e+05 for 815 obs., Lambda: 0.001, Delta: 0.0193\n", "initial chi^2 2.3734e+05 on 815 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.3137e+05 for 815 obs., Lambda: 0.001, Delta: 0.0252\n", "initial chi^2 2.3136e+05 on 815 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 2.274e+05 for 815 obs., Lambda: 0.001, Delta: 0.0171\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.5685e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 1.5233e+06 for 4001 obs., Lambda: 0.001, Delta: 0.0288\n", "initial chi^2 1.5234e+06 on 4001 obs.\n", "new chi^2 1.5464e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.5459e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.5449e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.5426e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.38s, Chi**2: 1.5326e+06 for 4001 obs., Lambda: 0.1, Delta: -0.00604\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_17.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:31,014] Finished trial#17 resulted in value: 1000000000.0. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1238e+06 on 2389 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 92596 for 2389 obs., Lambda: 0.001, Delta: 0.918\n", "initial chi^2 92596 on 2389 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 92594 for 2389 obs., Lambda: 0.001, Delta: 2.1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 95703 on 2389 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 90965 for 2389 obs., Lambda: 0.001, Delta: 0.0495\n", "initial chi^2 90965 on 2389 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 90632 for 2389 obs., Lambda: 0.001, Delta: 0.00366\n", "initial chi^2 90632 on 2389 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 90472 for 2389 obs., Lambda: 0.001, Delta: 0.00176\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 90472 on 2389 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 70292 for 2389 obs., Lambda: 0.001, Delta: 0.223\n", "initial chi^2 70317 on 2389 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 41539 for 2389 obs., Lambda: 0.001, Delta: 0.409\n", "initial chi^2 41533 on 2389 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 23311 for 2389 obs., Lambda: 0.001, Delta: 0.439\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 23307 on 2389 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 14767 for 2389 obs., Lambda: 0.001, Delta: 0.366\n", "initial chi^2 14765 on 2389 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 11867 for 2389 obs., Lambda: 0.001, Delta: 0.196\n", "initial chi^2 11866 on 2389 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 10886 for 2389 obs., Lambda: 0.001, Delta: 0.0826\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 10885 on 2389 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 9857.6 for 2389 obs., Lambda: 0.001, Delta: 0.0944\n", "initial chi^2 9857.3 on 2389 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 9774.6 for 2389 obs., Lambda: 0.001, Delta: 0.00839\n", "initial chi^2 9774.4 on 2389 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 9750.5 for 2389 obs., Lambda: 0.001, Delta: 0.00245\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 9750.4 on 2389 obs.\n", "new chi^2 12281 on 2389 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9857.2 on 2389 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.23s, Chi**2: 7619.7 for 2389 obs., Lambda: 0.01, Delta: 0.219\n", "initial chi^2 7619.9 on 2389 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 7135.2 for 2389 obs., Lambda: 0.01, Delta: 0.0636\n", "initial chi^2 7135.1 on 2389 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 7110.3 for 2389 obs., Lambda: 0.01, Delta: 0.00348\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 7110.1 on 2389 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 5566.3 for 2389 obs., Lambda: 0.001, Delta: 0.217\n", "initial chi^2 5566.2 on 2389 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 5261.9 for 2389 obs., Lambda: 0.001, Delta: 0.0547\n", "initial chi^2 5261.9 on 2389 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 5218.6 for 2389 obs., Lambda: 0.001, Delta: 0.00822\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 1.0981e+07 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 41065 for 4001 obs., Lambda: 0.001, Delta: 0.996\n", "initial chi^2 41062 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 21451 for 4001 obs., Lambda: 0.001, Delta: 0.478\n", "initial chi^2 21451 on 4001 obs.\n", " Cycle: 2, Time: 0.22s, Chi**2: 21143 for 4001 obs., Lambda: 0.001, Delta: 0.0144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_18.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:36,516] Finished trial#18 resulted in value: 9.542823947367797. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2036e+06 on 2594 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 93239 for 2594 obs., Lambda: 0.001, Delta: 0.923\n", "initial chi^2 93239 on 2594 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 93236 for 2594 obs., Lambda: 0.001, Delta: 2.39e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 2.8325e+08 on 2594 obs.\n", "new chi^2 4.5319e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.4058e+18 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1161e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2473e+20 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7078e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.70778e+21.4 stuck > chisq0 2.83247e+08.4\n", " Cycle: 0, Time: 0.23s, Chi**2: 1.7078e+21 for 2594 obs., Lambda: 100, Delta: -6.03e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.8325e+08 on 2594 obs.\n", "new chi^2 4.5581e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.4981e+18 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1149e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.249e+20 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7077e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.70766e+21.4 stuck > chisq0 2.83247e+08.4\n", " Cycle: 0, Time: 0.26s, Chi**2: 1.7077e+21 for 2594 obs., Lambda: 100, Delta: -6.03e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.8325e+08 on 2594 obs.\n", "new chi^2 4.5581e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.4981e+18 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1149e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.249e+20 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7077e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.70766e+21.4 stuck > chisq0 2.83247e+08.4\n", " Cycle: 0, Time: 0.26s, Chi**2: 1.7077e+21 for 2594 obs., Lambda: 100, Delta: -6.03e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 2.8325e+08 on 2594 obs.\n", "new chi^2 4.5586e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5014e+18 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1147e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2507e+20 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7077e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.70772e+21.4 stuck > chisq0 2.83247e+08.4\n", " Cycle: 0, Time: 0.26s, Chi**2: 1.7077e+21 for 2594 obs., Lambda: 100, Delta: -6.03e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 2.8325e+08 on 2594 obs.\n", "new chi^2 4.0084e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 3.9909e+17 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1221e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2517e+20 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7077e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.70771e+21.4 stuck > chisq0 2.83247e+08.4\n", " Cycle: 0, Time: 0.59s, Chi**2: 1.7077e+21 for 2594 obs., Lambda: 100, Delta: -6.03e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 2.8325e+08 on 2594 obs.\n", "new chi^2 3.0073e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 3.2537e+18 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1027e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.312e+20 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7015e+21 on 2594 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.70147e+21.4 stuck > chisq0 2.83247e+08.4\n", " Cycle: 0, Time: 0.64s, Chi**2: 1.7015e+21 for 2594 obs., Lambda: 100, Delta: -6.01e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 4.2343e+08 on 4001 obs.\n", "new chi^2 4.0073e+21 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.108e+19 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.0823e+21 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 3.3336e+20 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 2.8117e+21 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 2.81173e+21.4 stuck > chisq0 4.23432e+08.4\n", " Cycle: 0, Time: 0.32s, Chi**2: 2.8117e+21 for 4001 obs., Lambda: 100, Delta: -6.64e+12\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_19.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:41,052] Finished trial#19 resulted in value: 100.0. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 5.7986e+05 on 945 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.2634e+05 for 945 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 1.2634e+05 on 945 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 1.2634e+05 for 945 obs., Lambda: 0.001, Delta: 8.27e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.2688e+05 on 945 obs.\n", "new chi^2 1.344e+05 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.2668e+05 for 945 obs., Lambda: 0.001, Delta: 0.00157\n", "initial chi^2 1.2668e+05 on 945 obs.\n", "new chi^2 1.3404e+05 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2672e+05 for 945 obs., Lambda: 0.001, Delta: -0.00031\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.2672e+05 on 945 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 1.2325e+05 for 945 obs., Lambda: 0.001, Delta: 0.0274\n", "initial chi^2 1.2325e+05 on 945 obs.\n", "new chi^2 1.3429e+05 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.027e+05 for 945 obs., Lambda: 0.001, Delta: 0.167\n", "initial chi^2 1.027e+05 on 945 obs.\n", "new chi^2 1.0374e+05 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.07s, Chi**2: 86916 for 945 obs., Lambda: 0.001, Delta: 0.154\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 86912 on 945 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 76012 for 945 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 76028 on 945 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 69074 for 945 obs., Lambda: 0.001, Delta: 0.0915\n", "initial chi^2 69083 on 945 obs.\n", "new chi^2 75516 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.06s, Chi**2: 68692 for 945 obs., Lambda: 0.001, Delta: 0.00565\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 68692 on 945 obs.\n", "new chi^2 73597 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 74368 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.08s, Chi**2: 62450 for 945 obs., Lambda: 0.01, Delta: 0.0909\n", "initial chi^2 62453 on 945 obs.\n", "new chi^2 63924 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.07s, Chi**2: 53926 for 945 obs., Lambda: 0.01, Delta: 0.137\n", "initial chi^2 53928 on 945 obs.\n", "new chi^2 61674 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.08s, Chi**2: 51106 for 945 obs., Lambda: 0.01, Delta: 0.0523\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 51106 on 945 obs.\n", "new chi^2 1.5908e+05 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.5684e+05 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 76392 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.41s, Chi**2: 32169 for 945 obs., Lambda: 0.1, Delta: 0.371\n", "initial chi^2 32169 on 945 obs.\n", "new chi^2 38699 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.07s, Chi**2: 25345 for 945 obs., Lambda: 0.1, Delta: 0.212\n", "initial chi^2 25345 on 945 obs.\n", "new chi^2 26690 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.06s, Chi**2: 22669 for 945 obs., Lambda: 0.1, Delta: 0.106\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 22670 on 945 obs.\n", "new chi^2 90978 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 57752 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.10s, Chi**2: 21060 for 945 obs., Lambda: 0.01, Delta: 0.071\n", "initial chi^2 21059 on 945 obs.\n", "new chi^2 35839 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21211 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.09s, Chi**2: 18469 for 945 obs., Lambda: 0.1, Delta: 0.123\n", "initial chi^2 18471 on 945 obs.\n", "new chi^2 20409 on 945 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.06s, Chi**2: 17413 for 945 obs., Lambda: 0.1, Delta: 0.0573\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1.4932e+07 on 4001 obs.\n", " Cycle: 0, Time: 0.24s, Chi**2: 1.4511e+07 for 4001 obs., Lambda: 0.001, Delta: 0.0282\n", "initial chi^2 1.4511e+07 on 4001 obs.\n", " Cycle: 1, Time: 0.24s, Chi**2: 1.415e+07 for 4001 obs., Lambda: 0.001, Delta: 0.0249\n", "initial chi^2 1.415e+07 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 1.4006e+07 for 4001 obs., Lambda: 0.001, Delta: 0.0102\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_20.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:44,783] Finished trial#20 resulted in value: 100.0. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 5.672e+05 on 1122 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 70083 for 1122 obs., Lambda: 0.001, Delta: 0.876\n", "initial chi^2 70083 on 1122 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 70082 for 1122 obs., Lambda: 0.001, Delta: 1.7e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 70408 on 1122 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 69080 for 1122 obs., Lambda: 0.001, Delta: 0.0189\n", "initial chi^2 69080 on 1122 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 69011 for 1122 obs., Lambda: 0.001, Delta: 0.00101\n", "initial chi^2 69011 on 1122 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 69002 for 1122 obs., Lambda: 0.001, Delta: 0.000119\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 69002 on 1122 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 61472 for 1122 obs., Lambda: 0.001, Delta: 0.109\n", "initial chi^2 61471 on 1122 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 45913 for 1122 obs., Lambda: 0.001, Delta: 0.253\n", "initial chi^2 45913 on 1122 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 23528 for 1122 obs., Lambda: 0.001, Delta: 0.488\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 23531 on 1122 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 11763 for 1122 obs., Lambda: 0.001, Delta: 0.5\n", "initial chi^2 11766 on 1122 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 9633 for 1122 obs., Lambda: 0.001, Delta: 0.181\n", "initial chi^2 9635.1 on 1122 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 9237.2 for 1122 obs., Lambda: 0.001, Delta: 0.0413\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 9238.2 on 1122 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 8443.1 for 1122 obs., Lambda: 0.001, Delta: 0.0861\n", "initial chi^2 8443.2 on 1122 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 8371.7 for 1122 obs., Lambda: 0.001, Delta: 0.00847\n", "initial chi^2 8371.8 on 1122 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 8296.2 for 1122 obs., Lambda: 0.001, Delta: 0.00903\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 8296.3 on 1122 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 6280 for 1122 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 6280.5 on 1122 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 3350.3 for 1122 obs., Lambda: 0.001, Delta: 0.467\n", "initial chi^2 3350.5 on 1122 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 3086.2 for 1122 obs., Lambda: 0.001, Delta: 0.0789\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 3086.4 on 1122 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2879.9 for 1122 obs., Lambda: 0.001, Delta: 0.0669\n", "initial chi^2 2879.8 on 1122 obs.\n", "new chi^2 2904.6 on 1122 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 2896.1 on 1122 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.12s, Chi**2: 2836.7 for 1122 obs., Lambda: 0.001, Delta: 0.015\n", "initial chi^2 2836.7 on 1122 obs.\n", "new chi^2 2930.9 on 1122 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2874.1 on 1122 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.12s, Chi**2: 2811.3 for 1122 obs., Lambda: 0.01, Delta: 0.00897\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1.0107e+08 on 4001 obs.\n", " Cycle: 0, Time: 0.25s, Chi**2: 25837 for 4001 obs., Lambda: 0.001, Delta: 1\n", "initial chi^2 25834 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 23767 for 4001 obs., Lambda: 0.001, Delta: 0.08\n", "initial chi^2 23765 on 4001 obs.\n", "new chi^2 24262 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 24261 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 24257 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 24197 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.38s, Chi**2: 23845 for 4001 obs., Lambda: 0.01, Delta: -0.00336\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_21.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:48,666] Finished trial#21 resulted in value: 10.134255871025562. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2417e+06 on 2449 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.6286e+05 for 2449 obs., Lambda: 0.001, Delta: 0.869\n", "initial chi^2 1.6286e+05 on 2449 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.6286e+05 for 2449 obs., Lambda: 0.001, Delta: 1.61e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.684e+05 on 2449 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.6132e+05 for 2449 obs., Lambda: 0.001, Delta: 0.042\n", "initial chi^2 1.6132e+05 on 2449 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 1.6084e+05 for 2449 obs., Lambda: 0.001, Delta: 0.003\n", "initial chi^2 1.6084e+05 on 2449 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 1.6075e+05 for 2449 obs., Lambda: 0.001, Delta: 0.000568\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.6075e+05 on 2449 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.3768e+05 for 2449 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 1.377e+05 on 2449 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 98430 for 2449 obs., Lambda: 0.001, Delta: 0.285\n", "initial chi^2 98449 on 2449 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 62138 for 2449 obs., Lambda: 0.001, Delta: 0.369\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 62128 on 2449 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 43092 for 2449 obs., Lambda: 0.001, Delta: 0.306\n", "initial chi^2 43089 on 2449 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 31997 for 2449 obs., Lambda: 0.001, Delta: 0.257\n", "initial chi^2 31993 on 2449 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 27535 for 2449 obs., Lambda: 0.001, Delta: 0.139\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 27533 on 2449 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 24935 for 2449 obs., Lambda: 0.001, Delta: 0.0944\n", "initial chi^2 24934 on 2449 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 24157 for 2449 obs., Lambda: 0.001, Delta: 0.0312\n", "initial chi^2 24156 on 2449 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 23797 for 2449 obs., Lambda: 0.001, Delta: 0.0149\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 23796 on 2449 obs.\n", "new chi^2 25224 on 2449 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.18s, Chi**2: 16548 for 2449 obs., Lambda: 0.001, Delta: 0.305\n", "initial chi^2 16548 on 2449 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 10552 for 2449 obs., Lambda: 0.001, Delta: 0.362\n", "initial chi^2 10550 on 2449 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 10288 for 2449 obs., Lambda: 0.001, Delta: 0.0249\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 10286 on 2449 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 9937.5 for 2449 obs., Lambda: 0.001, Delta: 0.0339\n", "initial chi^2 9937.7 on 2449 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 9613.3 for 2449 obs., Lambda: 0.001, Delta: 0.0326\n", "initial chi^2 9613.2 on 2449 obs.\n", "new chi^2 9740.1 on 2449 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 9738.1 on 2449 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9738.5 on 2449 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9704.3 on 2449 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.28s, Chi**2: 9605.4 for 2449 obs., Lambda: 0.01, Delta: 0.000814\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 69445 on 4001 obs.\n", " Cycle: 0, Time: 0.22s, Chi**2: 27597 for 4001 obs., Lambda: 0.001, Delta: 0.603\n", "initial chi^2 27595 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 24435 for 4001 obs., Lambda: 0.001, Delta: 0.115\n", "initial chi^2 24431 on 4001 obs.\n", "new chi^2 24820 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 24821 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 24813 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 24743 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.39s, Chi**2: 24345 for 4001 obs., Lambda: 0.01, Delta: 0.0035\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_22.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:35:54,270] Finished trial#22 resulted in value: 10.240055909652748. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.5402e+06 on 3121 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 1.7657e+05 for 3121 obs., Lambda: 0.001, Delta: 0.885\n", "initial chi^2 1.7657e+05 on 3121 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 1.7656e+05 for 3121 obs., Lambda: 0.001, Delta: 3.49e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.8007e+05 on 3121 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 1.7526e+05 for 3121 obs., Lambda: 0.001, Delta: 0.0267\n", "initial chi^2 1.7526e+05 on 3121 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 1.7522e+05 for 3121 obs., Lambda: 0.001, Delta: 0.000251\n", "converged\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.7522e+05 on 3121 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.4762e+05 for 3121 obs., Lambda: 0.001, Delta: 0.157\n", "initial chi^2 1.4766e+05 on 3121 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 1.0893e+05 for 3121 obs., Lambda: 0.001, Delta: 0.262\n", "initial chi^2 1.0893e+05 on 3121 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 72715 for 3121 obs., Lambda: 0.001, Delta: 0.332\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 72702 on 3121 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 49038 for 3121 obs., Lambda: 0.001, Delta: 0.325\n", "initial chi^2 49033 on 3121 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 35437 for 3121 obs., Lambda: 0.001, Delta: 0.277\n", "initial chi^2 35433 on 3121 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 30340 for 3121 obs., Lambda: 0.001, Delta: 0.144\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 30338 on 3121 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 27696 for 3121 obs., Lambda: 0.001, Delta: 0.0871\n", "initial chi^2 27695 on 3121 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 26941 for 3121 obs., Lambda: 0.001, Delta: 0.0272\n", "initial chi^2 26940 on 3121 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 26588 for 3121 obs., Lambda: 0.001, Delta: 0.0131\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 26588 on 3121 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 23555 for 3121 obs., Lambda: 0.001, Delta: 0.114\n", "initial chi^2 23555 on 3121 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 18010 for 3121 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 18007 on 3121 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 16003 for 3121 obs., Lambda: 0.001, Delta: 0.111\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 16002 on 3121 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 15423 for 3121 obs., Lambda: 0.001, Delta: 0.0362\n", "initial chi^2 15423 on 3121 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 14526 for 3121 obs., Lambda: 0.001, Delta: 0.0582\n", "initial chi^2 14527 on 3121 obs.\n", "new chi^2 15307 on 3121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 15299 on 3121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 15263 on 3121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 14963 on 3121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.32s, Chi**2: 13850 for 3121 obs., Lambda: 0.01, Delta: 0.0466\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4.1517e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 29795 for 4001 obs., Lambda: 0.001, Delta: 0.993\n", "initial chi^2 29797 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 25194 for 4001 obs., Lambda: 0.001, Delta: 0.154\n", "initial chi^2 25190 on 4001 obs.\n", "new chi^2 25484 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 25485 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 25478 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 25409 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.37s, Chi**2: 25012 for 4001 obs., Lambda: 0.01, Delta: 0.00706\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_23.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:00,049] Finished trial#23 resulted in value: 10.379288671498072. Current best value is 9.445699436110713 with parameters: {'Limits lower bound': 50.729110045542264, 'Limits upper bound': 103.0837299139051, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 13, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': False, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': True, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': False, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.6464e+06 on 3168 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 2.1196e+05 for 3168 obs., Lambda: 0.001, Delta: 0.871\n", "initial chi^2 2.1196e+05 on 3168 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.1196e+05 for 3168 obs., Lambda: 0.001, Delta: 4e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.352e+05 on 3168 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 2.0866e+05 for 3168 obs., Lambda: 0.001, Delta: 0.113\n", "initial chi^2 2.0866e+05 on 3168 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 2.0857e+05 for 3168 obs., Lambda: 0.001, Delta: 0.000449\n", "converged\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 2.0857e+05 on 3168 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.7856e+05 for 3168 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 1.7858e+05 on 3168 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 1.3329e+05 for 3168 obs., Lambda: 0.001, Delta: 0.254\n", "initial chi^2 1.333e+05 on 3168 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 91850 for 3168 obs., Lambda: 0.001, Delta: 0.311\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 91835 on 3168 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 64538 for 3168 obs., Lambda: 0.001, Delta: 0.297\n", "initial chi^2 64531 on 3168 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 48492 for 3168 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 48487 on 3168 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 41454 for 3168 obs., Lambda: 0.001, Delta: 0.145\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 41451 on 3168 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 35175 for 3168 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 35174 on 3168 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 34041 for 3168 obs., Lambda: 0.001, Delta: 0.0322\n", "initial chi^2 34041 on 3168 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 33578 for 3168 obs., Lambda: 0.001, Delta: 0.0136\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 33578 on 3168 obs.\n", "new chi^2 61347 on 3168 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 35503 on 3168 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.25s, Chi**2: 12347 for 3168 obs., Lambda: 0.01, Delta: 0.632\n", "initial chi^2 12348 on 3168 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 7828.1 for 3168 obs., Lambda: 0.01, Delta: 0.366\n", "initial chi^2 7828 on 3168 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 7832.9 for 3168 obs., Lambda: 0.01, Delta: -0.000625\n", "converged\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 29 variables:\n", "initial chi^2 7833.9 on 3168 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 7176.2 for 3168 obs., Lambda: 0.001, Delta: 0.0839\n", "initial chi^2 7176.7 on 3168 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 6851.3 for 3168 obs., Lambda: 0.001, Delta: 0.0453\n", "initial chi^2 6851.3 on 3168 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 6821.2 for 3168 obs., Lambda: 0.001, Delta: 0.0044\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 29 variables:\n", "initial chi^2 54607 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 30298 for 4001 obs., Lambda: 0.001, Delta: 0.445\n", "initial chi^2 30291 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 21400 for 4001 obs., Lambda: 0.001, Delta: 0.294\n", "initial chi^2 21395 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 19911 for 4001 obs., Lambda: 0.001, Delta: 0.0694\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_24.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:05,483] Finished trial#24 resulted in value: 9.260754960750623. Current best value is 9.260754960750623 with parameters: {'Limits lower bound': 24.782830037205038, 'Limits upper bound': 119.79096124505313, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.62e+06 on 3126 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 2.0982e+05 for 3126 obs., Lambda: 0.001, Delta: 0.87\n", "initial chi^2 2.0982e+05 on 3126 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 2.0982e+05 for 3126 obs., Lambda: 0.001, Delta: 1.33e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.4068e+06 on 3126 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.1372e+05 for 3126 obs., Lambda: 0.001, Delta: 0.848\n", "initial chi^2 2.1372e+05 on 3126 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.0765e+05 for 3126 obs., Lambda: 0.001, Delta: 0.0284\n", "initial chi^2 2.0765e+05 on 3126 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 2.0643e+05 for 3126 obs., Lambda: 0.001, Delta: 0.00587\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 2.0643e+05 on 3126 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.7775e+05 for 3126 obs., Lambda: 0.001, Delta: 0.139\n", "initial chi^2 1.7777e+05 on 3126 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 1.311e+05 for 3126 obs., Lambda: 0.001, Delta: 0.263\n", "initial chi^2 1.3113e+05 on 3126 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 88962 for 3126 obs., Lambda: 0.001, Delta: 0.322\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 88947 on 3126 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 63331 for 3126 obs., Lambda: 0.001, Delta: 0.288\n", "initial chi^2 63322 on 3126 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 48141 for 3126 obs., Lambda: 0.001, Delta: 0.24\n", "initial chi^2 48135 on 3126 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 41166 for 3126 obs., Lambda: 0.001, Delta: 0.145\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 41163 on 3126 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 35049 for 3126 obs., Lambda: 0.001, Delta: 0.149\n", "initial chi^2 35048 on 3126 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 33912 for 3126 obs., Lambda: 0.001, Delta: 0.0324\n", "initial chi^2 33911 on 3126 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 33423 for 3126 obs., Lambda: 0.001, Delta: 0.0144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 33422 on 3126 obs.\n", "new chi^2 64042 on 3126 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34602 on 3126 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.20s, Chi**2: 11918 for 3126 obs., Lambda: 0.01, Delta: 0.643\n", "initial chi^2 11919 on 3126 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7363 for 3126 obs., Lambda: 0.01, Delta: 0.382\n", "initial chi^2 7362.8 on 3126 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 7234.2 for 3126 obs., Lambda: 0.01, Delta: 0.0175\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 7234.7 on 3126 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 6618 for 3126 obs., Lambda: 0.001, Delta: 0.0852\n", "initial chi^2 6618.2 on 3126 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 6517.3 for 3126 obs., Lambda: 0.001, Delta: 0.0153\n", "initial chi^2 6517.3 on 3126 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 6514.9 for 3126 obs., Lambda: 0.001, Delta: 0.000368\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 54958 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 30304 for 4001 obs., Lambda: 0.001, Delta: 0.449\n", "initial chi^2 30297 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21429 for 4001 obs., Lambda: 0.001, Delta: 0.293\n", "initial chi^2 21424 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19941 for 4001 obs., Lambda: 0.001, Delta: 0.0692\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_25.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:10,415] Finished trial#25 resulted in value: 9.267688707037744. Current best value is 9.260754960750623 with parameters: {'Limits lower bound': 24.782830037205038, 'Limits upper bound': 119.79096124505313, 'limits refine': False, 'Background type': 'cosine', 'Number of coefficietns': 16, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 2.0333e+06 on 3404 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 3.9406e+05 for 3404 obs., Lambda: 0.001, Delta: 0.806\n", "initial chi^2 3.9406e+05 on 3404 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 3.9406e+05 for 3404 obs., Lambda: 0.001, Delta: 9.71e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.7271e+06 on 3404 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 3.9251e+05 for 3404 obs., Lambda: 0.001, Delta: 0.773\n", "initial chi^2 3.9251e+05 on 3404 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 3.8582e+05 for 3404 obs., Lambda: 0.001, Delta: 0.017\n", "initial chi^2 3.8582e+05 on 3404 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 3.8454e+05 for 3404 obs., Lambda: 0.001, Delta: 0.00331\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 3.8454e+05 on 3404 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 3.4824e+05 for 3404 obs., Lambda: 0.001, Delta: 0.0944\n", "initial chi^2 3.4824e+05 on 3404 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.8747e+05 for 3404 obs., Lambda: 0.001, Delta: 0.175\n", "initial chi^2 2.8748e+05 on 3404 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 2.2498e+05 for 3404 obs., Lambda: 0.001, Delta: 0.217\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 2.25e+05 on 3404 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.7806e+05 for 3404 obs., Lambda: 0.001, Delta: 0.209\n", "initial chi^2 1.7805e+05 on 3404 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.5119e+05 for 3404 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 1.5119e+05 on 3404 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 1.3456e+05 for 3404 obs., Lambda: 0.001, Delta: 0.11\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 1.3456e+05 on 3404 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.194e+05 for 3404 obs., Lambda: 0.001, Delta: 0.113\n", "initial chi^2 1.194e+05 on 3404 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.1647e+05 for 3404 obs., Lambda: 0.001, Delta: 0.0245\n", "initial chi^2 1.1647e+05 on 3404 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 1.1504e+05 for 3404 obs., Lambda: 0.001, Delta: 0.0123\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 1.1504e+05 on 3404 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 59240 for 3404 obs., Lambda: 0.001, Delta: 0.485\n", "initial chi^2 59250 on 3404 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 28008 for 3404 obs., Lambda: 0.001, Delta: 0.527\n", "initial chi^2 28018 on 3404 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 16330 for 3404 obs., Lambda: 0.001, Delta: 0.417\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 29 variables:\n", "initial chi^2 16329 on 3404 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 15512 for 3404 obs., Lambda: 0.001, Delta: 0.05\n", "initial chi^2 15511 on 3404 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 15330 for 3404 obs., Lambda: 0.001, Delta: 0.0117\n", "initial chi^2 15330 on 3404 obs.\n", "new chi^2 15362 on 3404 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 15361 on 3404 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.23s, Chi**2: 15361 for 3404 obs., Lambda: 0.001, Delta: -0.00201\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 29 variables:\n", "initial chi^2 20583 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 19143 for 4001 obs., Lambda: 0.001, Delta: 0.07\n", "initial chi^2 19143 on 4001 obs.\n", "new chi^2 19285 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 19284 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 19263 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.33s, Chi**2: 19209 for 4001 obs., Lambda: 0.01, Delta: -0.00343\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_26.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:15,719] Finished trial#26 resulted in value: 9.095851493646707. Current best value is 9.095851493646707 with parameters: {'Limits lower bound': 16.085264109234696, 'Limits upper bound': 118.17818685093796, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.046e+05 on 781 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.1728e+05 for 781 obs., Lambda: 0.001, Delta: 0.692\n", "initial chi^2 2.1728e+05 on 781 obs.\n", " Cycle: 1, Time: 0.03s, Chi**2: 2.1728e+05 for 781 obs., Lambda: 0.001, Delta: 4.32e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 5.8308e+05 on 781 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 2.0041e+05 for 781 obs., Lambda: 0.001, Delta: 0.656\n", "initial chi^2 2.0041e+05 on 781 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 1.9965e+05 for 781 obs., Lambda: 0.001, Delta: 0.00381\n", "initial chi^2 1.9965e+05 on 781 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 1.9944e+05 for 781 obs., Lambda: 0.001, Delta: 0.00108\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 1.9944e+05 on 781 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 1.8469e+05 for 781 obs., Lambda: 0.001, Delta: 0.0739\n", "initial chi^2 1.847e+05 on 781 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 1.6012e+05 for 781 obs., Lambda: 0.001, Delta: 0.133\n", "initial chi^2 1.6012e+05 on 781 obs.\n", " Cycle: 2, Time: 0.03s, Chi**2: 1.3417e+05 for 781 obs., Lambda: 0.001, Delta: 0.162\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 1.3417e+05 on 781 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 1.098e+05 for 781 obs., Lambda: 0.001, Delta: 0.182\n", "initial chi^2 1.0981e+05 on 781 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 94510 for 781 obs., Lambda: 0.001, Delta: 0.139\n", "initial chi^2 94510 on 781 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 85352 for 781 obs., Lambda: 0.001, Delta: 0.0969\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 85351 on 781 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 74912 for 781 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 74912 on 781 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 73477 for 781 obs., Lambda: 0.001, Delta: 0.0192\n", "initial chi^2 73477 on 781 obs.\n", " Cycle: 2, Time: 0.04s, Chi**2: 72804 for 781 obs., Lambda: 0.001, Delta: 0.00916\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 72804 on 781 obs.\n", " Cycle: 0, Time: 0.04s, Chi**2: 24607 for 781 obs., Lambda: 0.001, Delta: 0.662\n", "initial chi^2 24607 on 781 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 22530 for 781 obs., Lambda: 0.001, Delta: 0.0844\n", "initial chi^2 22529 on 781 obs.\n", "new chi^2 56812 on 781 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.07s, Chi**2: 21742 for 781 obs., Lambda: 0.001, Delta: 0.0349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 21743 on 781 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 21362 for 781 obs., Lambda: 0.001, Delta: 0.0175\n", "initial chi^2 21362 on 781 obs.\n", "new chi^2 23728 on 781 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 21438 on 781 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.07s, Chi**2: 21210 for 781 obs., Lambda: 0.001, Delta: 0.00709\n", "initial chi^2 21210 on 781 obs.\n", "new chi^2 21357 on 781 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.06s, Chi**2: 21141 for 781 obs., Lambda: 0.001, Delta: 0.00326\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 1.6032e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.39s, Chi**2: 53013 for 4001 obs., Lambda: 0.001, Delta: 0.669\n", "initial chi^2 53030 on 4001 obs.\n", "new chi^2 73724 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 61477 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.35s, Chi**2: 36817 for 4001 obs., Lambda: 0.001, Delta: 0.306\n", "initial chi^2 36820 on 4001 obs.\n", "new chi^2 2.5234e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.0423e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.30s, Chi**2: 34422 for 4001 obs., Lambda: 0.01, Delta: 0.0651\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_27.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:19,076] Finished trial#27 resulted in value: 12.17668762034326. Current best value is 9.095851493646707 with parameters: {'Limits lower bound': 16.085264109234696, 'Limits upper bound': 118.17818685093796, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 2.0305e+06 on 3400 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 3.9399e+05 for 3400 obs., Lambda: 0.001, Delta: 0.806\n", "initial chi^2 3.9399e+05 on 3400 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 3.9398e+05 for 3400 obs., Lambda: 0.001, Delta: 1.55e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.7253e+06 on 3400 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 3.9191e+05 for 3400 obs., Lambda: 0.001, Delta: 0.773\n", "initial chi^2 3.9191e+05 on 3400 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.855e+05 for 3400 obs., Lambda: 0.001, Delta: 0.0163\n", "initial chi^2 3.855e+05 on 3400 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 3.8439e+05 for 3400 obs., Lambda: 0.001, Delta: 0.00289\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 3.8439e+05 on 3400 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 3.4818e+05 for 3400 obs., Lambda: 0.001, Delta: 0.0942\n", "initial chi^2 3.4819e+05 on 3400 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.873e+05 for 3400 obs., Lambda: 0.001, Delta: 0.175\n", "initial chi^2 2.8731e+05 on 3400 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 2.2493e+05 for 3400 obs., Lambda: 0.001, Delta: 0.217\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 2.2494e+05 on 3400 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.7816e+05 for 3400 obs., Lambda: 0.001, Delta: 0.208\n", "initial chi^2 1.7816e+05 on 3400 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.5131e+05 for 3400 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 1.5131e+05 on 3400 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.3468e+05 for 3400 obs., Lambda: 0.001, Delta: 0.11\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 1.3469e+05 on 3400 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.1957e+05 for 3400 obs., Lambda: 0.001, Delta: 0.112\n", "initial chi^2 1.1957e+05 on 3400 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.1663e+05 for 3400 obs., Lambda: 0.001, Delta: 0.0246\n", "initial chi^2 1.1663e+05 on 3400 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 1.1519e+05 for 3400 obs., Lambda: 0.001, Delta: 0.0123\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 1.1519e+05 on 3400 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 51989 for 3400 obs., Lambda: 0.001, Delta: 0.549\n", "initial chi^2 51997 on 3400 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 22785 for 3400 obs., Lambda: 0.001, Delta: 0.562\n", "initial chi^2 22793 on 3400 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 17924 for 3400 obs., Lambda: 0.001, Delta: 0.214\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 17922 on 3400 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 16147 for 3400 obs., Lambda: 0.001, Delta: 0.099\n", "initial chi^2 16146 on 3400 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 15530 for 3400 obs., Lambda: 0.001, Delta: 0.0381\n", "initial chi^2 15531 on 3400 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 15523 for 3400 obs., Lambda: 0.001, Delta: 0.000538\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 20229 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 18571 for 4001 obs., Lambda: 0.001, Delta: 0.082\n", "initial chi^2 18571 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18504 for 4001 obs., Lambda: 0.001, Delta: 0.0036\n", "initial chi^2 18504 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18504 for 4001 obs., Lambda: 0.001, Delta: -3.09e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_28.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:24,120] Finished trial#28 resulted in value: 8.92753713861655. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.8972e+06 on 3118 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 3.884e+05 for 3118 obs., Lambda: 0.001, Delta: 0.795\n", "initial chi^2 3.884e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.884e+05 for 3118 obs., Lambda: 0.001, Delta: 6.77e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 1.4976e+06 on 3118 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4.0417e+05 for 3118 obs., Lambda: 0.001, Delta: 0.73\n", "initial chi^2 4.0417e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 3.8983e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0355\n", "initial chi^2 3.8983e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 3.858e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0103\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 3.858e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 3.5063e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0912\n", "initial chi^2 3.5063e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 2.9216e+05 for 3118 obs., Lambda: 0.001, Delta: 0.167\n", "initial chi^2 2.9217e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.287e+05 for 3118 obs., Lambda: 0.001, Delta: 0.217\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 2.2872e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7898e+05 for 3118 obs., Lambda: 0.001, Delta: 0.217\n", "initial chi^2 1.7898e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.521e+05 for 3118 obs., Lambda: 0.001, Delta: 0.15\n", "initial chi^2 1.521e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.3559e+05 for 3118 obs., Lambda: 0.001, Delta: 0.109\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.3559e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.2033e+05 for 3118 obs., Lambda: 0.001, Delta: 0.113\n", "initial chi^2 1.2033e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.1733e+05 for 3118 obs., Lambda: 0.001, Delta: 0.025\n", "initial chi^2 1.1732e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.1586e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0125\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.1586e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 47411 for 3118 obs., Lambda: 0.001, Delta: 0.591\n", "initial chi^2 47417 on 3118 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 24257 for 3118 obs., Lambda: 0.001, Delta: 0.488\n", "initial chi^2 24261 on 3118 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 15569 for 3118 obs., Lambda: 0.001, Delta: 0.358\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 15569 on 3118 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 13295 for 3118 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 13294 on 3118 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 12692 for 3118 obs., Lambda: 0.001, Delta: 0.0452\n", "initial chi^2 12693 on 3118 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 12566 for 3118 obs., Lambda: 0.001, Delta: 0.00999\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 21152 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 18772 for 4001 obs., Lambda: 0.001, Delta: 0.113\n", "initial chi^2 18773 on 4001 obs.\n", "new chi^2 18802 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.21s, Chi**2: 18800 for 4001 obs., Lambda: 0.001, Delta: -0.00147\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_29.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:28,375] Finished trial#29 resulted in value: 8.998693369171066. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.9074e+06 on 3160 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 3.8869e+05 for 3160 obs., Lambda: 0.001, Delta: 0.796\n", "initial chi^2 3.8869e+05 on 3160 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 3.8868e+05 for 3160 obs., Lambda: 0.001, Delta: 1.1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.5351e+06 on 3160 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4.0005e+05 for 3160 obs., Lambda: 0.001, Delta: 0.739\n", "initial chi^2 4.0005e+05 on 3160 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.8774e+05 for 3160 obs., Lambda: 0.001, Delta: 0.0308\n", "initial chi^2 3.8774e+05 on 3160 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 3.8445e+05 for 3160 obs., Lambda: 0.001, Delta: 0.00849\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 3.8445e+05 on 3160 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 3.4945e+05 for 3160 obs., Lambda: 0.001, Delta: 0.091\n", "initial chi^2 3.4945e+05 on 3160 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.909e+05 for 3160 obs., Lambda: 0.001, Delta: 0.168\n", "initial chi^2 2.9091e+05 on 3160 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 2.2736e+05 for 3160 obs., Lambda: 0.001, Delta: 0.218\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.2753e+05 on 3160 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.78e+05 for 3160 obs., Lambda: 0.001, Delta: 0.218\n", "initial chi^2 1.78e+05 on 3160 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.5121e+05 for 3160 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 1.5121e+05 on 3160 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.3478e+05 for 3160 obs., Lambda: 0.001, Delta: 0.109\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.3478e+05 on 3160 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.1966e+05 for 3160 obs., Lambda: 0.001, Delta: 0.112\n", "initial chi^2 1.1966e+05 on 3160 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.1669e+05 for 3160 obs., Lambda: 0.001, Delta: 0.0248\n", "initial chi^2 1.1669e+05 on 3160 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 1.1524e+05 for 3160 obs., Lambda: 0.001, Delta: 0.0124\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.1524e+05 on 3160 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 47994 for 3160 obs., Lambda: 0.001, Delta: 0.584\n", "initial chi^2 48000 on 3160 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 24640 for 3160 obs., Lambda: 0.001, Delta: 0.487\n", "initial chi^2 24643 on 3160 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 15495 for 3160 obs., Lambda: 0.001, Delta: 0.371\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 15495 on 3160 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 13283 for 3160 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 13282 on 3160 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 12937 for 3160 obs., Lambda: 0.001, Delta: 0.026\n", "initial chi^2 12937 on 3160 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 12762 for 3160 obs., Lambda: 0.001, Delta: 0.0135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 20549 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 18700 for 4001 obs., Lambda: 0.001, Delta: 0.09\n", "initial chi^2 18700 on 4001 obs.\n", "new chi^2 18756 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18754 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.31s, Chi**2: 18747 for 4001 obs., Lambda: 0.001, Delta: -0.00249\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_30.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:33,403] Finished trial#30 resulted in value: 8.985853746022368. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.8588e+06 on 3082 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 3.8287e+05 for 3082 obs., Lambda: 0.001, Delta: 0.794\n", "initial chi^2 3.8287e+05 on 3082 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.8286e+05 for 3082 obs., Lambda: 0.001, Delta: 1.24e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.4992e+06 on 3082 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 3.9437e+05 for 3082 obs., Lambda: 0.001, Delta: 0.737\n", "initial chi^2 3.9437e+05 on 3082 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 3.827e+05 for 3082 obs., Lambda: 0.001, Delta: 0.0296\n", "initial chi^2 3.827e+05 on 3082 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 3.7989e+05 for 3082 obs., Lambda: 0.001, Delta: 0.00732\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 3.7989e+05 on 3082 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 3.4526e+05 for 3082 obs., Lambda: 0.001, Delta: 0.0912\n", "initial chi^2 3.4527e+05 on 3082 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.8682e+05 for 3082 obs., Lambda: 0.001, Delta: 0.169\n", "initial chi^2 2.8683e+05 on 3082 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 2.231e+05 for 3082 obs., Lambda: 0.001, Delta: 0.222\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.2312e+05 on 3082 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.7353e+05 for 3082 obs., Lambda: 0.001, Delta: 0.222\n", "initial chi^2 1.7353e+05 on 3082 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.4667e+05 for 3082 obs., Lambda: 0.001, Delta: 0.155\n", "initial chi^2 1.4667e+05 on 3082 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.3043e+05 for 3082 obs., Lambda: 0.001, Delta: 0.111\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.3043e+05 on 3082 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.1584e+05 for 3082 obs., Lambda: 0.001, Delta: 0.112\n", "initial chi^2 1.1584e+05 on 3082 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 1.1294e+05 for 3082 obs., Lambda: 0.001, Delta: 0.025\n", "initial chi^2 1.1294e+05 on 3082 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 1.1152e+05 for 3082 obs., Lambda: 0.001, Delta: 0.0125\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.1152e+05 on 3082 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 46739 for 3082 obs., Lambda: 0.001, Delta: 0.581\n", "initial chi^2 46745 on 3082 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 23022 for 3082 obs., Lambda: 0.001, Delta: 0.507\n", "initial chi^2 23025 on 3082 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 11209 for 3082 obs., Lambda: 0.001, Delta: 0.513\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 11210 on 3082 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 10617 for 3082 obs., Lambda: 0.001, Delta: 0.0529\n", "initial chi^2 10616 on 3082 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 10427 for 3082 obs., Lambda: 0.001, Delta: 0.0178\n", "initial chi^2 10427 on 3082 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 10438 for 3082 obs., Lambda: 0.001, Delta: -0.000982\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 21039 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 18868 for 4001 obs., Lambda: 0.001, Delta: 0.103\n", "initial chi^2 18869 on 4001 obs.\n", "new chi^2 18995 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18994 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18980 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.32s, Chi**2: 18931 for 4001 obs., Lambda: 0.01, Delta: -0.00327\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_31.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:38,382] Finished trial#31 resulted in value: 9.029883445888753. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.555e+06 on 2964 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.0305e+05 for 2964 obs., Lambda: 0.001, Delta: 0.869\n", "initial chi^2 2.0305e+05 on 2964 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.0305e+05 for 2964 obs., Lambda: 0.001, Delta: 1.34e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 1.2672e+06 on 2964 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.2104e+05 for 2964 obs., Lambda: 0.001, Delta: 0.826\n", "initial chi^2 2.2104e+05 on 2964 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 2.075e+05 for 2964 obs., Lambda: 0.001, Delta: 0.0613\n", "initial chi^2 2.075e+05 on 2964 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.0393e+05 for 2964 obs., Lambda: 0.001, Delta: 0.0172\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 2.0393e+05 on 2964 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7735e+05 for 2964 obs., Lambda: 0.001, Delta: 0.13\n", "initial chi^2 1.7737e+05 on 2964 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3269e+05 for 2964 obs., Lambda: 0.001, Delta: 0.252\n", "initial chi^2 1.3271e+05 on 2964 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 88892 for 2964 obs., Lambda: 0.001, Delta: 0.33\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 88888 on 2964 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 62536 for 2964 obs., Lambda: 0.001, Delta: 0.296\n", "initial chi^2 62531 on 2964 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 48373 for 2964 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 48369 on 2964 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 41421 for 2964 obs., Lambda: 0.001, Delta: 0.144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 41418 on 2964 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 35296 for 2964 obs., Lambda: 0.001, Delta: 0.148\n", "initial chi^2 35295 on 2964 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 34068 for 2964 obs., Lambda: 0.001, Delta: 0.0347\n", "initial chi^2 34068 on 2964 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 33514 for 2964 obs., Lambda: 0.001, Delta: 0.0163\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 33514 on 2964 obs.\n", "new chi^2 67046 on 2964 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 33560 for 2964 obs., Lambda: 0.001, Delta: -0.00138\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 33558 on 2964 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 9893.9 for 2964 obs., Lambda: 0.001, Delta: 0.705\n", "initial chi^2 9894.4 on 2964 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 8381.8 for 2964 obs., Lambda: 0.001, Delta: 0.153\n", "initial chi^2 8382.4 on 2964 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 8186.7 for 2964 obs., Lambda: 0.001, Delta: 0.0233\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 40934 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 20528 for 4001 obs., Lambda: 0.001, Delta: 0.499\n", "initial chi^2 20527 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 18954 for 4001 obs., Lambda: 0.001, Delta: 0.0767\n", "initial chi^2 18951 on 4001 obs.\n", "new chi^2 19073 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 19073 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 19071 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.28s, Chi**2: 19055 for 4001 obs., Lambda: 0.001, Delta: -0.00548\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_32.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:42,540] Finished trial#32 resulted in value: 9.05937394094639. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.5734e+06 on 3022 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.034e+05 for 3022 obs., Lambda: 0.001, Delta: 0.871\n", "initial chi^2 2.034e+05 on 3022 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.034e+05 for 3022 obs., Lambda: 0.001, Delta: 1.8e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.3061e+06 on 3022 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 2.1822e+05 for 3022 obs., Lambda: 0.001, Delta: 0.833\n", "initial chi^2 2.1822e+05 on 3022 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.0652e+05 for 3022 obs., Lambda: 0.001, Delta: 0.0536\n", "initial chi^2 2.0652e+05 on 3022 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 2.0366e+05 for 3022 obs., Lambda: 0.001, Delta: 0.0139\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.0366e+05 on 3022 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.7716e+05 for 3022 obs., Lambda: 0.001, Delta: 0.13\n", "initial chi^2 1.7717e+05 on 3022 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.3227e+05 for 3022 obs., Lambda: 0.001, Delta: 0.253\n", "initial chi^2 1.3229e+05 on 3022 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 88551 for 3022 obs., Lambda: 0.001, Delta: 0.331\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 88833 on 3022 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 62761 for 3022 obs., Lambda: 0.001, Delta: 0.293\n", "initial chi^2 62755 on 3022 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 48598 for 3022 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 48593 on 3022 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 41619 for 3022 obs., Lambda: 0.001, Delta: 0.144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 41616 on 3022 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 35454 for 3022 obs., Lambda: 0.001, Delta: 0.148\n", "initial chi^2 35452 on 3022 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 34230 for 3022 obs., Lambda: 0.001, Delta: 0.0345\n", "initial chi^2 34230 on 3022 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 33680 for 3022 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 33680 on 3022 obs.\n", "new chi^2 67280 on 3022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34139 on 3022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.21s, Chi**2: 10472 for 3022 obs., Lambda: 0.01, Delta: 0.689\n", "initial chi^2 10473 on 3022 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7024.4 for 3022 obs., Lambda: 0.01, Delta: 0.329\n", "initial chi^2 7024.4 on 3022 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 6850.4 for 3022 obs., Lambda: 0.01, Delta: 0.0248\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 6850.8 on 3022 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 6577.5 for 3022 obs., Lambda: 0.001, Delta: 0.0399\n", "initial chi^2 6577.6 on 3022 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6517.8 for 3022 obs., Lambda: 0.001, Delta: 0.0091\n", "initial chi^2 6517.8 on 3022 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 6502.4 for 3022 obs., Lambda: 0.001, Delta: 0.00237\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 51369 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 29582 for 4001 obs., Lambda: 0.001, Delta: 0.424\n", "initial chi^2 29576 on 4001 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 21773 for 4001 obs., Lambda: 0.001, Delta: 0.264\n", "initial chi^2 21769 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 20361 for 4001 obs., Lambda: 0.001, Delta: 0.0647\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_33.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:47,305] Finished trial#33 resulted in value: 9.36481417685525. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.9005e+06 on 3118 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 3.8845e+05 for 3118 obs., Lambda: 0.001, Delta: 0.796\n", "initial chi^2 3.8845e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.8845e+05 for 3118 obs., Lambda: 0.001, Delta: 6.69e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.5333e+06 on 3118 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3.9426e+05 for 3118 obs., Lambda: 0.001, Delta: 0.743\n", "initial chi^2 3.9426e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 3.8371e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0268\n", "initial chi^2 3.8371e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 3.8212e+05 for 3118 obs., Lambda: 0.001, Delta: 0.00414\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 3.8212e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 3.4814e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0889\n", "initial chi^2 3.4815e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.9009e+05 for 3118 obs., Lambda: 0.001, Delta: 0.167\n", "initial chi^2 2.9011e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 2.2676e+05 for 3118 obs., Lambda: 0.001, Delta: 0.218\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.2678e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7734e+05 for 3118 obs., Lambda: 0.001, Delta: 0.218\n", "initial chi^2 1.7734e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5058e+05 for 3118 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 1.5058e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.3423e+05 for 3118 obs., Lambda: 0.001, Delta: 0.109\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.3423e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.1909e+05 for 3118 obs., Lambda: 0.001, Delta: 0.113\n", "initial chi^2 1.1909e+05 on 3118 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.1615e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0247\n", "initial chi^2 1.1615e+05 on 3118 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 1.1471e+05 for 3118 obs., Lambda: 0.001, Delta: 0.0124\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.1471e+05 on 3118 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 47590 for 3118 obs., Lambda: 0.001, Delta: 0.585\n", "initial chi^2 47596 on 3118 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 24364 for 3118 obs., Lambda: 0.001, Delta: 0.488\n", "initial chi^2 24368 on 3118 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 15181 for 3118 obs., Lambda: 0.001, Delta: 0.377\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 15181 on 3118 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 13035 for 3118 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 13034 on 3118 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 12547 for 3118 obs., Lambda: 0.001, Delta: 0.0374\n", "initial chi^2 12547 on 3118 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 12420 for 3118 obs., Lambda: 0.001, Delta: 0.0101\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 21217 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 18509 for 4001 obs., Lambda: 0.001, Delta: 0.128\n", "initial chi^2 18510 on 4001 obs.\n", "new chi^2 18661 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18662 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.25s, Chi**2: 18525 for 4001 obs., Lambda: 0.001, Delta: -0.000803\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_34.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:51,912] Finished trial#34 resulted in value: 8.932604973278918. Current best value is 8.92753713861655 with parameters: {'Limits lower bound': 16.127010003810735, 'Limits upper bound': 118.09605662159565, 'limits refine': True, 'Background type': 'lin interpolate', 'Number of coefficietns': 15, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': False, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': False, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2957e+06 on 2373 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9888e+05 for 2373 obs., Lambda: 0.001, Delta: 0.847\n", "initial chi^2 1.9888e+05 on 2373 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9888e+05 for 2373 obs., Lambda: 0.001, Delta: 1.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.0786e+06 on 2373 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.1638e+05 for 2373 obs., Lambda: 0.001, Delta: 0.799\n", "initial chi^2 2.1638e+05 on 2373 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0964e+05 for 2373 obs., Lambda: 0.001, Delta: 0.0312\n", "initial chi^2 2.0964e+05 on 2373 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.0682e+05 for 2373 obs., Lambda: 0.001, Delta: 0.0134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 2.0682e+05 on 2373 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.813e+05 for 2373 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.813e+05 on 2373 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3723e+05 for 2373 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 1.3725e+05 on 2373 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 90797 for 2373 obs., Lambda: 0.001, Delta: 0.338\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 90799 on 2373 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 62685 for 2373 obs., Lambda: 0.001, Delta: 0.31\n", "initial chi^2 62682 on 2373 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 48267 for 2373 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 48263 on 2373 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 41459 for 2373 obs., Lambda: 0.001, Delta: 0.141\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 41456 on 2373 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 35189 for 2373 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 35188 on 2373 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 33753 for 2373 obs., Lambda: 0.001, Delta: 0.0408\n", "initial chi^2 33752 on 2373 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 33083 for 2373 obs., Lambda: 0.001, Delta: 0.0198\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 33083 on 2373 obs.\n", "new chi^2 59171 on 2373 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 28926 for 2373 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 28925 on 2373 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8196.9 for 2373 obs., Lambda: 0.001, Delta: 0.717\n", "initial chi^2 8196.7 on 2373 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7458.6 for 2373 obs., Lambda: 0.001, Delta: 0.0901\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7459.7 on 2373 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 7124.8 for 2373 obs., Lambda: 0.001, Delta: 0.0449\n", "initial chi^2 7125 on 2373 obs.\n", "new chi^2 7261.9 on 2373 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7262 on 2373 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7345.5 on 2373 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.19s, Chi**2: 7106.3 for 2373 obs., Lambda: 0.01, Delta: 0.00263\n", "initial chi^2 7106.3 on 2373 obs.\n", "new chi^2 7375.2 on 2373 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7266.4 on 2373 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.16s, Chi**2: 7111.3 for 2373 obs., Lambda: 0.1, Delta: -0.000699\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 45238 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 20135 for 4001 obs., Lambda: 0.001, Delta: 0.555\n", "initial chi^2 20132 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 18190 for 4001 obs., Lambda: 0.001, Delta: 0.0965\n", "initial chi^2 18187 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18122 for 4001 obs., Lambda: 0.001, Delta: 0.00356\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_35.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:36:56,416] Finished trial#35 resulted in value: 8.835149046206112. Current best value is 8.835149046206112 with parameters: {'Limits lower bound': 26.759814800461665, 'Limits upper bound': 97.92919451749025, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 8, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.287e+06 on 2359 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9891e+05 for 2359 obs., Lambda: 0.001, Delta: 0.845\n", "initial chi^2 1.9891e+05 on 2359 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9891e+05 for 2359 obs., Lambda: 0.001, Delta: 1.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.0731e+06 on 2359 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.1447e+05 for 2359 obs., Lambda: 0.001, Delta: 0.8\n", "initial chi^2 2.1447e+05 on 2359 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0696e+05 for 2359 obs., Lambda: 0.001, Delta: 0.035\n", "initial chi^2 2.0696e+05 on 2359 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.0402e+05 for 2359 obs., Lambda: 0.001, Delta: 0.0142\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 2.0402e+05 on 2359 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7856e+05 for 2359 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.7857e+05 on 2359 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3488e+05 for 2359 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.349e+05 on 2359 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 89009 for 2359 obs., Lambda: 0.001, Delta: 0.34\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 89011 on 2359 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 61331 for 2359 obs., Lambda: 0.001, Delta: 0.311\n", "initial chi^2 61328 on 2359 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 47257 for 2359 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 47253 on 2359 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 40679 for 2359 obs., Lambda: 0.001, Delta: 0.139\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 40676 on 2359 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 34623 for 2359 obs., Lambda: 0.001, Delta: 0.149\n", "initial chi^2 34622 on 2359 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 33318 for 2359 obs., Lambda: 0.001, Delta: 0.0376\n", "initial chi^2 33318 on 2359 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32715 for 2359 obs., Lambda: 0.001, Delta: 0.0181\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 32714 on 2359 obs.\n", "new chi^2 59750 on 2359 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 28961 for 2359 obs., Lambda: 0.001, Delta: 0.115\n", "initial chi^2 28959 on 2359 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 8229.2 for 2359 obs., Lambda: 0.001, Delta: 0.716\n", "initial chi^2 8229 on 2359 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7530.8 for 2359 obs., Lambda: 0.001, Delta: 0.0848\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7532 on 2359 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 7153.6 for 2359 obs., Lambda: 0.001, Delta: 0.0502\n", "initial chi^2 7153.8 on 2359 obs.\n", "new chi^2 7270.1 on 2359 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7269.1 on 2359 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7347.8 on 2359 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.19s, Chi**2: 7102.5 for 2359 obs., Lambda: 0.01, Delta: 0.00716\n", "initial chi^2 7102.5 on 2359 obs.\n", "new chi^2 7373.1 on 2359 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7262.1 on 2359 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.20s, Chi**2: 7107.3 for 2359 obs., Lambda: 0.1, Delta: -0.000664\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 46118 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 20135 for 4001 obs., Lambda: 0.001, Delta: 0.563\n", "initial chi^2 20132 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 18185 for 4001 obs., Lambda: 0.001, Delta: 0.0967\n", "initial chi^2 18182 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18120 for 4001 obs., Lambda: 0.001, Delta: 0.00341\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_36.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:00,840] Finished trial#36 resulted in value: 8.834640162791096. Current best value is 8.834640162791096 with parameters: {'Limits lower bound': 27.834821990424228, 'Limits upper bound': 98.58727855020966, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 8, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0264e+06 on 1774 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.8358e+05 for 1774 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 1.8358e+05 on 1774 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8358e+05 for 1774 obs., Lambda: 0.001, Delta: 9.71e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.4473e+05 on 1774 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.9279e+05 for 1774 obs., Lambda: 0.001, Delta: 0.772\n", "initial chi^2 1.9279e+05 on 1774 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8495e+05 for 1774 obs., Lambda: 0.001, Delta: 0.0407\n", "initial chi^2 1.8495e+05 on 1774 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.8278e+05 for 1774 obs., Lambda: 0.001, Delta: 0.0118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.8278e+05 on 1774 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6517e+05 for 1774 obs., Lambda: 0.001, Delta: 0.0963\n", "initial chi^2 1.6517e+05 on 1774 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.3816e+05 for 1774 obs., Lambda: 0.001, Delta: 0.164\n", "initial chi^2 1.3816e+05 on 1774 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.0913e+05 for 1774 obs., Lambda: 0.001, Delta: 0.21\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.0913e+05 on 1774 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 85896 for 1774 obs., Lambda: 0.001, Delta: 0.213\n", "initial chi^2 85905 on 1774 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 75057 for 1774 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 75071 on 1774 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 74259 for 1774 obs., Lambda: 0.001, Delta: 0.0108\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 74279 on 1774 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 67750 for 1774 obs., Lambda: 0.001, Delta: 0.0879\n", "initial chi^2 67753 on 1774 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 61574 for 1774 obs., Lambda: 0.001, Delta: 0.0912\n", "initial chi^2 61571 on 1774 obs.\n", "new chi^2 62283 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 62269 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 62112 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.15s, Chi**2: 61003 for 1774 obs., Lambda: 0.001, Delta: 0.00923\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 61002 on 1774 obs.\n", "new chi^2 2.5775e+05 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5274e+05 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8988e+05 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.65s, Chi**2: 39673 for 1774 obs., Lambda: 0.1, Delta: 0.35\n", "initial chi^2 39673 on 1774 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 21070 for 1774 obs., Lambda: 0.1, Delta: 0.469\n", "initial chi^2 21073 on 1774 obs.\n", "new chi^2 27398 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21671 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21628 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.14s, Chi**2: 20757 for 1774 obs., Lambda: 1, Delta: 0.015\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 20757 on 1774 obs.\n", "new chi^2 29332 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 26022 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21394 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21301 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 22113 on 1774 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 22112.9.4 stuck > chisq0 20756.8.4\n", " Cycle: 0, Time: 0.17s, Chi**2: 22113 for 1774 obs., Lambda: 100, Delta: -0.0653\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 3.2699e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 1.0726e+05 for 4001 obs., Lambda: 0.001, Delta: 0.672\n", "initial chi^2 1.0725e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 37547 for 4001 obs., Lambda: 0.001, Delta: 0.65\n", "initial chi^2 37541 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 24751 for 4001 obs., Lambda: 0.001, Delta: 0.341\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_37.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:05,232] Finished trial#37 resulted in value: 10.32474722834451. Current best value is 8.834640162791096 with parameters: {'Limits lower bound': 27.834821990424228, 'Limits upper bound': 98.58727855020966, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 8, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1903e+06 on 2147 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9844e+05 for 2147 obs., Lambda: 0.001, Delta: 0.833\n", "initial chi^2 1.9844e+05 on 2147 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9844e+05 for 2147 obs., Lambda: 0.001, Delta: 1.1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_38.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:07,084] Finished trial#38 resulted in value: 40.54918602966929. Current best value is 8.834640162791096 with parameters: {'Limits lower bound': 27.834821990424228, 'Limits upper bound': 98.58727855020966, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 8, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.3592e+06 on 2509 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9929e+05 for 2509 obs., Lambda: 0.001, Delta: 0.853\n", "initial chi^2 1.9929e+05 on 2509 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9928e+05 for 2509 obs., Lambda: 0.001, Delta: 1.2e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.1562e+06 on 2509 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0692e+05 for 2509 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 2.0692e+05 on 2509 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9966e+05 for 2509 obs., Lambda: 0.001, Delta: 0.0351\n", "initial chi^2 1.9966e+05 on 2509 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.9768e+05 for 2509 obs., Lambda: 0.001, Delta: 0.00989\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9768e+05 on 2509 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7289e+05 for 2509 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.729e+05 on 2509 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2956e+05 for 2509 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.2958e+05 on 2509 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 84603 for 2509 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 84603 on 2509 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58500 for 2509 obs., Lambda: 0.001, Delta: 0.309\n", "initial chi^2 58496 on 2509 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45276 for 2509 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 45272 on 2509 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 39200 for 2509 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 39197 on 2509 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33622 for 2509 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 33621 on 2509 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32540 for 2509 obs., Lambda: 0.001, Delta: 0.0321\n", "initial chi^2 32540 on 2509 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32044 for 2509 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 32043 on 2509 obs.\n", "new chi^2 61375 on 2509 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 30997 for 2509 obs., Lambda: 0.001, Delta: 0.0327\n", "initial chi^2 30995 on 2509 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8691.5 for 2509 obs., Lambda: 0.001, Delta: 0.72\n", "initial chi^2 8691.2 on 2509 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7784.4 for 2509 obs., Lambda: 0.001, Delta: 0.104\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 7785.4 on 2509 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 7316.9 for 2509 obs., Lambda: 0.001, Delta: 0.0602\n", "initial chi^2 7317.2 on 2509 obs.\n", "new chi^2 7585 on 2509 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7582.8 on 2509 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7548.6 on 2509 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7416.9 on 2509 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.22s, Chi**2: 7285.1 for 2509 obs., Lambda: 0.1, Delta: 0.00439\n", "initial chi^2 7285 on 2509 obs.\n", "new chi^2 7413.9 on 2509 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 7278.4 for 2509 obs., Lambda: 0.1, Delta: 0.000908\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 42088 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 19837 for 4001 obs., Lambda: 0.001, Delta: 0.529\n", "initial chi^2 19836 on 4001 obs.\n", " Cycle: 1, Time: 0.21s, Chi**2: 18157 for 4001 obs., Lambda: 0.001, Delta: 0.0846\n", "initial chi^2 18154 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18114 for 4001 obs., Lambda: 0.001, Delta: 0.00223\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_39.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:11,551] Finished trial#39 resulted in value: 8.832986770667185. Current best value is 8.832986770667185 with parameters: {'Limits lower bound': 23.640900181254334, 'Limits upper bound': 98.86940883986598, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.3344e+06 on 2458 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.991e+05 for 2458 obs., Lambda: 0.001, Delta: 0.851\n", "initial chi^2 1.991e+05 on 2458 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.991e+05 for 2458 obs., Lambda: 0.001, Delta: 1.18e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.1341e+06 on 2458 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0675e+05 for 2458 obs., Lambda: 0.001, Delta: 0.818\n", "initial chi^2 2.0675e+05 on 2458 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9962e+05 for 2458 obs., Lambda: 0.001, Delta: 0.0345\n", "initial chi^2 1.9962e+05 on 2458 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9769e+05 for 2458 obs., Lambda: 0.001, Delta: 0.00971\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9769e+05 on 2458 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7291e+05 for 2458 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.7292e+05 on 2458 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2963e+05 for 2458 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.2965e+05 on 2458 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84705 for 2458 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 84706 on 2458 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 58551 for 2458 obs., Lambda: 0.001, Delta: 0.309\n", "initial chi^2 58548 on 2458 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 45304 for 2458 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 45300 on 2458 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39200 for 2458 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 39197 on 2458 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33598 for 2458 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33597 on 2458 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32512 for 2458 obs., Lambda: 0.001, Delta: 0.0323\n", "initial chi^2 32511 on 2458 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 32013 for 2458 obs., Lambda: 0.001, Delta: 0.0153\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 32013 on 2458 obs.\n", "new chi^2 61373 on 2458 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 30978 for 2458 obs., Lambda: 0.001, Delta: 0.0323\n", "initial chi^2 30976 on 2458 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 8626.4 for 2458 obs., Lambda: 0.001, Delta: 0.722\n", "initial chi^2 8626.1 on 2458 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7715.1 for 2458 obs., Lambda: 0.001, Delta: 0.106\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 7716.1 on 2458 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 7247 for 2458 obs., Lambda: 0.001, Delta: 0.0608\n", "initial chi^2 7247.3 on 2458 obs.\n", "new chi^2 7511.4 on 2458 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7510.2 on 2458 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7475.3 on 2458 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7342.9 on 2458 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.22s, Chi**2: 7214.3 for 2458 obs., Lambda: 0.1, Delta: 0.00455\n", "initial chi^2 7214.3 on 2458 obs.\n", "new chi^2 7341.4 on 2458 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 7205.1 for 2458 obs., Lambda: 0.1, Delta: 0.00127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 43436 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 19845 for 4001 obs., Lambda: 0.001, Delta: 0.543\n", "initial chi^2 19843 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 18160 for 4001 obs., Lambda: 0.001, Delta: 0.0848\n", "initial chi^2 18158 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 18122 for 4001 obs., Lambda: 0.001, Delta: 0.00197\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_40.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:16,251] Finished trial#40 resulted in value: 8.83498664910679. Current best value is 8.832986770667185 with parameters: {'Limits lower bound': 23.640900181254334, 'Limits upper bound': 98.86940883986598, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1618e+06 on 2040 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9211e+05 for 2040 obs., Lambda: 0.001, Delta: 0.835\n", "initial chi^2 1.9211e+05 on 2040 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9211e+05 for 2040 obs., Lambda: 0.001, Delta: 1.04e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 9.7066e+05 on 2040 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9354e+05 for 2040 obs., Lambda: 0.001, Delta: 0.801\n", "initial chi^2 1.9354e+05 on 2040 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9095e+05 for 2040 obs., Lambda: 0.001, Delta: 0.0134\n", "initial chi^2 1.9095e+05 on 2040 obs.\n", "new chi^2 1.9211e+05 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.9211e+05 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.9211e+05 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.13s, Chi**2: 1.9208e+05 for 2040 obs., Lambda: 0.001, Delta: -0.0059\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9208e+05 on 2040 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6985e+05 for 2040 obs., Lambda: 0.001, Delta: 0.116\n", "initial chi^2 1.6986e+05 on 2040 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2897e+05 for 2040 obs., Lambda: 0.001, Delta: 0.241\n", "initial chi^2 1.2899e+05 on 2040 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85458 for 2040 obs., Lambda: 0.001, Delta: 0.337\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 85458 on 2040 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 58620 for 2040 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 58619 on 2040 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44887 for 2040 obs., Lambda: 0.001, Delta: 0.234\n", "initial chi^2 44885 on 2040 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 38726 for 2040 obs., Lambda: 0.001, Delta: 0.137\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38724 on 2040 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33281 for 2040 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 33280 on 2040 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 32122 for 2040 obs., Lambda: 0.001, Delta: 0.0348\n", "initial chi^2 32121 on 2040 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 31591 for 2040 obs., Lambda: 0.001, Delta: 0.0165\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31591 on 2040 obs.\n", "new chi^2 55326 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 26138 for 2040 obs., Lambda: 0.001, Delta: 0.173\n", "initial chi^2 26137 on 2040 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 7138.5 for 2040 obs., Lambda: 0.001, Delta: 0.727\n", "initial chi^2 7138.6 on 2040 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 6947 for 2040 obs., Lambda: 0.001, Delta: 0.0268\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 6948.5 on 2040 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 6765.2 for 2040 obs., Lambda: 0.001, Delta: 0.0264\n", "initial chi^2 6765.5 on 2040 obs.\n", "new chi^2 6863.7 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6862.7 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6930.6 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.16s, Chi**2: 6729 for 2040 obs., Lambda: 0.01, Delta: 0.00539\n", "initial chi^2 6729 on 2040 obs.\n", "new chi^2 6990.4 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6823.1 on 2040 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.14s, Chi**2: 6738.7 for 2040 obs., Lambda: 0.1, Delta: -0.00144\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 41942 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 19851 for 4001 obs., Lambda: 0.001, Delta: 0.527\n", "initial chi^2 19850 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 18031 for 4001 obs., Lambda: 0.001, Delta: 0.0917\n", "initial chi^2 18028 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18010 for 4001 obs., Lambda: 0.001, Delta: 0.00101\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_41.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:20,281] Finished trial#41 resulted in value: 8.807593657520748. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1575e+06 on 2033 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9213e+05 for 2033 obs., Lambda: 0.001, Delta: 0.834\n", "initial chi^2 1.9213e+05 on 2033 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9213e+05 for 2033 obs., Lambda: 0.001, Delta: 1.03e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 9.6749e+05 on 2033 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9288e+05 for 2033 obs., Lambda: 0.001, Delta: 0.801\n", "initial chi^2 1.9288e+05 on 2033 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9115e+05 for 2033 obs., Lambda: 0.001, Delta: 0.00894\n", "initial chi^2 1.9115e+05 on 2033 obs.\n", "new chi^2 1.9269e+05 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.9269e+05 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.9268e+05 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.14s, Chi**2: 1.9264e+05 for 2033 obs., Lambda: 0.001, Delta: -0.00781\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9264e+05 on 2033 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7046e+05 for 2033 obs., Lambda: 0.001, Delta: 0.115\n", "initial chi^2 1.7047e+05 on 2033 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2942e+05 for 2033 obs., Lambda: 0.001, Delta: 0.241\n", "initial chi^2 1.2944e+05 on 2033 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85467 for 2033 obs., Lambda: 0.001, Delta: 0.34\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 85467 on 2033 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58416 for 2033 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 58414 on 2033 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44662 for 2033 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 44660 on 2033 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38536 for 2033 obs., Lambda: 0.001, Delta: 0.137\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38534 on 2033 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33138 for 2033 obs., Lambda: 0.001, Delta: 0.14\n", "initial chi^2 33136 on 2033 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32007 for 2033 obs., Lambda: 0.001, Delta: 0.0341\n", "initial chi^2 32006 on 2033 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 31492 for 2033 obs., Lambda: 0.001, Delta: 0.0161\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31491 on 2033 obs.\n", "new chi^2 55773 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 26409 for 2033 obs., Lambda: 0.001, Delta: 0.161\n", "initial chi^2 26408 on 2033 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 7174.8 for 2033 obs., Lambda: 0.001, Delta: 0.728\n", "initial chi^2 7174.9 on 2033 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 6972.8 for 2033 obs., Lambda: 0.001, Delta: 0.0282\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 6974.3 on 2033 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 6771.3 for 2033 obs., Lambda: 0.001, Delta: 0.0291\n", "initial chi^2 6771.6 on 2033 obs.\n", "new chi^2 6866.4 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6866.6 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6940.8 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.17s, Chi**2: 6731.4 for 2033 obs., Lambda: 0.01, Delta: 0.00593\n", "initial chi^2 6731.4 on 2033 obs.\n", "new chi^2 6992.4 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6825.1 on 2033 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.17s, Chi**2: 6740.6 for 2033 obs., Lambda: 0.1, Delta: -0.00136\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 42348 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 19851 for 4001 obs., Lambda: 0.001, Delta: 0.531\n", "initial chi^2 19850 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 18063 for 4001 obs., Lambda: 0.001, Delta: 0.09\n", "initial chi^2 18060 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 18019 for 4001 obs., Lambda: 0.001, Delta: 0.00231\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_42.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:24,562] Finished trial#42 resulted in value: 8.809815911733782. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.015e+06 on 1728 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7825e+05 for 1728 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.7825e+05 on 1728 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 1.7825e+05 for 1728 obs., Lambda: 0.001, Delta: 9.59e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.5609e+05 on 1728 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.8333e+05 for 1728 obs., Lambda: 0.001, Delta: 0.786\n", "initial chi^2 1.8333e+05 on 1728 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7934e+05 for 1728 obs., Lambda: 0.001, Delta: 0.0218\n", "initial chi^2 1.7934e+05 on 1728 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.7806e+05 for 1728 obs., Lambda: 0.001, Delta: 0.00716\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.7806e+05 on 1728 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.6196e+05 for 1728 obs., Lambda: 0.001, Delta: 0.0904\n", "initial chi^2 1.6196e+05 on 1728 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.3732e+05 for 1728 obs., Lambda: 0.001, Delta: 0.152\n", "initial chi^2 1.3732e+05 on 1728 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.1369e+05 for 1728 obs., Lambda: 0.001, Delta: 0.172\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.137e+05 on 1728 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 93268 for 1728 obs., Lambda: 0.001, Delta: 0.18\n", "initial chi^2 93280 on 1728 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 83367 for 1728 obs., Lambda: 0.001, Delta: 0.106\n", "initial chi^2 83385 on 1728 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 80166 for 1728 obs., Lambda: 0.001, Delta: 0.0386\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 80184 on 1728 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 73344 for 1728 obs., Lambda: 0.001, Delta: 0.0853\n", "initial chi^2 73344 on 1728 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 60214 for 1728 obs., Lambda: 0.001, Delta: 0.179\n", "initial chi^2 60210 on 1728 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 59288 for 1728 obs., Lambda: 0.001, Delta: 0.0153\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 59289 on 1728 obs.\n", "new chi^2 2.5062e+05 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.4796e+05 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8888e+05 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.75s, Chi**2: 37755 for 1728 obs., Lambda: 0.1, Delta: 0.363\n", "initial chi^2 37755 on 1728 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 20758 for 1728 obs., Lambda: 0.1, Delta: 0.45\n", "initial chi^2 20762 on 1728 obs.\n", "new chi^2 31031 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 22014 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.12s, Chi**2: 20290 for 1728 obs., Lambda: 0.1, Delta: 0.0227\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 20290 on 1728 obs.\n", "new chi^2 29629 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 27382 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 20967 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.15s, Chi**2: 19934 for 1728 obs., Lambda: 0.1, Delta: 0.0175\n", "initial chi^2 19934 on 1728 obs.\n", "new chi^2 21103 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.09s, Chi**2: 19819 for 1728 obs., Lambda: 0.1, Delta: 0.00578\n", "initial chi^2 19818 on 1728 obs.\n", "new chi^2 21201 on 1728 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.11s, Chi**2: 19788 for 1728 obs., Lambda: 0.1, Delta: 0.00154\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 2.7215e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 69916 for 4001 obs., Lambda: 0.001, Delta: 0.743\n", "initial chi^2 70013 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 32241 for 4001 obs., Lambda: 0.001, Delta: 0.54\n", "initial chi^2 32231 on 4001 obs.\n", " Cycle: 2, Time: 0.21s, Chi**2: 24060 for 4001 obs., Lambda: 0.001, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_43.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:29,070] Finished trial#43 resulted in value: 10.179138880609342. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1031e+06 on 1909 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9491e+05 for 1909 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.9491e+05 on 1909 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9491e+05 for 1909 obs., Lambda: 0.001, Delta: 9.75e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 9.1085e+05 on 1909 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.082e+05 for 1909 obs., Lambda: 0.001, Delta: 0.771\n", "initial chi^2 2.082e+05 on 1909 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0347e+05 for 1909 obs., Lambda: 0.001, Delta: 0.0227\n", "initial chi^2 2.0347e+05 on 1909 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.0132e+05 for 1909 obs., Lambda: 0.001, Delta: 0.0106\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.0132e+05 on 1909 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7777e+05 for 1909 obs., Lambda: 0.001, Delta: 0.117\n", "initial chi^2 1.7778e+05 on 1909 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3696e+05 for 1909 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 1.3698e+05 on 1909 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 90133 for 1909 obs., Lambda: 0.001, Delta: 0.342\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 90139 on 1909 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 59477 for 1909 obs., Lambda: 0.001, Delta: 0.34\n", "initial chi^2 59477 on 1909 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44809 for 1909 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 44806 on 1909 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38824 for 1909 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38821 on 1909 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33219 for 1909 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 33217 on 1909 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32262 for 1909 obs., Lambda: 0.001, Delta: 0.0288\n", "initial chi^2 32262 on 1909 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31820 for 1909 obs., Lambda: 0.001, Delta: 0.0137\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31819 on 1909 obs.\n", "new chi^2 69309 on 1909 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 35457 on 1909 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.13s, Chi**2: 8814.5 for 1909 obs., Lambda: 0.01, Delta: 0.723\n", "initial chi^2 8815.4 on 1909 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5414.4 for 1909 obs., Lambda: 0.01, Delta: 0.386\n", "initial chi^2 5414.4 on 1909 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 5176.8 for 1909 obs., Lambda: 0.01, Delta: 0.0439\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 5177 on 1909 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4862.9 for 1909 obs., Lambda: 0.001, Delta: 0.0607\n", "initial chi^2 4863.1 on 1909 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 4777.5 for 1909 obs., Lambda: 0.001, Delta: 0.0176\n", "initial chi^2 4777.6 on 1909 obs.\n", "new chi^2 6115.1 on 1909 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6115.3 on 1909 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6107.6 on 1909 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5977.8 on 1909 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4738.9 for 1909 obs., Lambda: 0.01, Delta: 0.00811\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 58291 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 27856 for 4001 obs., Lambda: 0.001, Delta: 0.522\n", "initial chi^2 27854 on 4001 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 21351 for 4001 obs., Lambda: 0.001, Delta: 0.233\n", "initial chi^2 21349 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 20037 for 4001 obs., Lambda: 0.001, Delta: 0.0614\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_44.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:33,213] Finished trial#44 resulted in value: 9.28994797688452. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.053e+06 on 1801 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9494e+05 for 1801 obs., Lambda: 0.001, Delta: 0.815\n", "initial chi^2 1.9494e+05 on 1801 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9494e+05 for 1801 obs., Lambda: 0.001, Delta: 8.89e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9494e+05 on 1801 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9365e+05 for 1801 obs., Lambda: 0.001, Delta: 0.0066\n", "initial chi^2 1.9365e+05 on 1801 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9338e+05 for 1801 obs., Lambda: 0.001, Delta: 0.00139\n", "initial chi^2 1.9338e+05 on 1801 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9231e+05 for 1801 obs., Lambda: 0.001, Delta: 0.00553\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9231e+05 on 1801 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6875e+05 for 1801 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6876e+05 on 1801 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2663e+05 for 1801 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.2665e+05 on 1801 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 81645 for 1801 obs., Lambda: 0.001, Delta: 0.355\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 81647 on 1801 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 55533 for 1801 obs., Lambda: 0.001, Delta: 0.32\n", "initial chi^2 55530 on 1801 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 42740 for 1801 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 42737 on 1801 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 37144 for 1801 obs., Lambda: 0.001, Delta: 0.131\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 37141 on 1801 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 31787 for 1801 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 31786 on 1801 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 30791 for 1801 obs., Lambda: 0.001, Delta: 0.0313\n", "initial chi^2 30790 on 1801 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 30328 for 1801 obs., Lambda: 0.001, Delta: 0.015\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 30327 on 1801 obs.\n", "new chi^2 70556 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32528 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 9015.1 for 1801 obs., Lambda: 0.01, Delta: 0.703\n", "initial chi^2 9016 on 1801 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5779.8 for 1801 obs., Lambda: 0.01, Delta: 0.359\n", "initial chi^2 5779.8 on 1801 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 5481.3 for 1801 obs., Lambda: 0.01, Delta: 0.0516\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 5481.5 on 1801 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 5333.3 for 1801 obs., Lambda: 0.001, Delta: 0.027\n", "initial chi^2 5333.4 on 1801 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 5223 for 1801 obs., Lambda: 0.001, Delta: 0.0207\n", "initial chi^2 5223 on 1801 obs.\n", "new chi^2 6493.5 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6743 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6791.4 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6735.2 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6388.6 on 1801 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.30s, Chi**2: 5203.5 for 1801 obs., Lambda: 0.1, Delta: 0.00375\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 63564 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 28754 for 4001 obs., Lambda: 0.001, Delta: 0.548\n", "initial chi^2 28751 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 22035 for 4001 obs., Lambda: 0.001, Delta: 0.234\n", "initial chi^2 22032 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 20128 for 4001 obs., Lambda: 0.001, Delta: 0.0864\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_45.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:37,848] Finished trial#45 resulted in value: 9.311164685354054. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1042e+06 on 1923 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.8382e+05 for 1923 obs., Lambda: 0.001, Delta: 0.834\n", "initial chi^2 1.8382e+05 on 1923 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8381e+05 for 1923 obs., Lambda: 0.001, Delta: 1.05e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.4962e+05 on 1923 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.9964e+05 for 1923 obs., Lambda: 0.001, Delta: 0.79\n", "initial chi^2 1.9964e+05 on 1923 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.909e+05 for 1923 obs., Lambda: 0.001, Delta: 0.0438\n", "initial chi^2 1.909e+05 on 1923 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.8793e+05 for 1923 obs., Lambda: 0.001, Delta: 0.0155\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.8793e+05 on 1923 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6957e+05 for 1923 obs., Lambda: 0.001, Delta: 0.0977\n", "initial chi^2 1.6957e+05 on 1923 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.4193e+05 for 1923 obs., Lambda: 0.001, Delta: 0.163\n", "initial chi^2 1.4192e+05 on 1923 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.1274e+05 for 1923 obs., Lambda: 0.001, Delta: 0.206\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.1274e+05 on 1923 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 89158 for 1923 obs., Lambda: 0.001, Delta: 0.209\n", "initial chi^2 89167 on 1923 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 77991 for 1923 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 78006 on 1923 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 76604 for 1923 obs., Lambda: 0.001, Delta: 0.018\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 76624 on 1923 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 69583 for 1923 obs., Lambda: 0.001, Delta: 0.0919\n", "initial chi^2 69585 on 1923 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 62567 for 1923 obs., Lambda: 0.001, Delta: 0.101\n", "initial chi^2 62564 on 1923 obs.\n", "new chi^2 63003 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 62990 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 62838 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.12s, Chi**2: 61762 for 1923 obs., Lambda: 0.001, Delta: 0.0128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 61761 on 1923 obs.\n", "new chi^2 2.5648e+05 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5296e+05 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9122e+05 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.73s, Chi**2: 40124 for 1923 obs., Lambda: 0.1, Delta: 0.35\n", "initial chi^2 40125 on 1923 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 21260 for 1923 obs., Lambda: 0.1, Delta: 0.47\n", "initial chi^2 21263 on 1923 obs.\n", "new chi^2 27526 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21792 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21794 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.14s, Chi**2: 20941 for 1923 obs., Lambda: 1, Delta: 0.0151\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 20941 on 1923 obs.\n", "new chi^2 29290 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 26009 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21469 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21463 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 22298 on 1923 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 22298.4 stuck > chisq0 20940.7.4\n", " Cycle: 0, Time: 0.21s, Chi**2: 22298 for 1923 obs., Lambda: 100, Delta: -0.0648\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 3.2336e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.24s, Chi**2: 1.0653e+05 for 4001 obs., Lambda: 0.001, Delta: 0.671\n", "initial chi^2 1.0653e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 36963 for 4001 obs., Lambda: 0.001, Delta: 0.653\n", "initial chi^2 36957 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 24730 for 4001 obs., Lambda: 0.001, Delta: 0.331\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_46.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:42,375] Finished trial#46 resulted in value: 10.320362299588474. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1905e+06 on 2139 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9853e+05 for 2139 obs., Lambda: 0.001, Delta: 0.833\n", "initial chi^2 1.9853e+05 on 2139 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9852e+05 for 2139 obs., Lambda: 0.001, Delta: 1.03e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.0044e+05 on 2139 obs.\n", "new chi^2 2.0147e+05 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.0121e+05 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.16s, Chi**2: 2.0093e+05 for 2139 obs., Lambda: 0.01, Delta: -0.00248\n", "converged\n", "Found 6 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 2.0093e+05 on 2139 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.772e+05 for 2139 obs., Lambda: 0.001, Delta: 0.118\n", "initial chi^2 1.7721e+05 on 2139 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.3689e+05 for 2139 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 1.3691e+05 on 2139 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 91195 for 2139 obs., Lambda: 0.001, Delta: 0.334\n", "Found 6 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 91197 on 2139 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 62328 for 2139 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 62326 on 2139 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 46507 for 2139 obs., Lambda: 0.001, Delta: 0.254\n", "initial chi^2 46503 on 2139 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 40429 for 2139 obs., Lambda: 0.001, Delta: 0.131\n", "Found 6 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 40426 on 2139 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 38193 for 2139 obs., Lambda: 0.001, Delta: 0.0552\n", "initial chi^2 38192 on 2139 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 34063 for 2139 obs., Lambda: 0.001, Delta: 0.108\n", "initial chi^2 34063 on 2139 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32928 for 2139 obs., Lambda: 0.001, Delta: 0.0333\n", "Found 6 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 32928 on 2139 obs.\n", "new chi^2 70205 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 35213 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.16s, Chi**2: 10569 for 2139 obs., Lambda: 0.01, Delta: 0.679\n", "initial chi^2 10569 on 2139 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 9053.5 for 2139 obs., Lambda: 0.01, Delta: 0.143\n", "initial chi^2 9054.9 on 2139 obs.\n", "new chi^2 9515.4 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.13s, Chi**2: 8028.9 for 2139 obs., Lambda: 0.01, Delta: 0.113\n", "Found 6 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 8028.5 on 2139 obs.\n", "new chi^2 8319.1 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 7251.6 for 2139 obs., Lambda: 0.001, Delta: 0.0968\n", "initial chi^2 7251.3 on 2139 obs.\n", "new chi^2 7810.2 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.13s, Chi**2: 7023.4 for 2139 obs., Lambda: 0.001, Delta: 0.0314\n", "initial chi^2 7023.2 on 2139 obs.\n", "new chi^2 7654.6 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7066.5 on 2139 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.16s, Chi**2: 6762.5 for 2139 obs., Lambda: 0.01, Delta: 0.0371\n", "Found 6 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 1.2848e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.0408e+05 for 4001 obs., Lambda: 0.001, Delta: 0.19\n", "initial chi^2 1.0408e+05 on 4001 obs.\n", "new chi^2 1.0468e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.22s, Chi**2: 93026 for 4001 obs., Lambda: 0.001, Delta: 0.106\n", "initial chi^2 93026 on 4001 obs.\n", "new chi^2 1.0044e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.22s, Chi**2: 88490 for 4001 obs., Lambda: 0.001, Delta: 0.0488\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_47.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:46,902] Finished trial#47 resulted in value: 19.52290455465935. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.4887e+05 on 1367 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7722e+05 for 1367 obs., Lambda: 0.001, Delta: 0.791\n", "initial chi^2 1.7722e+05 on 1367 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7722e+05 for 1367 obs., Lambda: 0.001, Delta: 8.22e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.3875e+07 on 1367 obs.\n", "new chi^2 2.5626e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5.5585e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1379e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4.9898e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.5241e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.52411e+15.4 stuck > chisq0 2.38747e+07.4\n", " Cycle: 0, Time: 0.14s, Chi**2: 4.5241e+15 for 1367 obs., Lambda: 100, Delta: -1.89e+08\n", "converged\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.3875e+07 on 1367 obs.\n", "new chi^2 2.6529e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5.5431e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1323e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4.9932e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.5232e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.52317e+15.4 stuck > chisq0 2.38747e+07.4\n", " Cycle: 0, Time: 0.13s, Chi**2: 4.5232e+15 for 1367 obs., Lambda: 100, Delta: -1.89e+08\n", "converged\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.3875e+07 on 1367 obs.\n", "new chi^2 2.6529e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5.5431e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1323e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4.9932e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.5232e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.52317e+15.4 stuck > chisq0 2.38747e+07.4\n", " Cycle: 0, Time: 0.14s, Chi**2: 4.5232e+15 for 1367 obs., Lambda: 100, Delta: -1.89e+08\n", "converged\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 2.3875e+07 on 1367 obs.\n", "new chi^2 2.6663e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5.567e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.1139e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.011e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.5232e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.52321e+15.4 stuck > chisq0 2.38747e+07.4\n", " Cycle: 0, Time: 0.15s, Chi**2: 4.5232e+15 for 1367 obs., Lambda: 100, Delta: -1.89e+08\n", "converged\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 2.3875e+07 on 1367 obs.\n", "new chi^2 2.2164e+12 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6.5924e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.0868e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.0169e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.5234e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.52342e+15.4 stuck > chisq0 2.38747e+07.4\n", " Cycle: 0, Time: 0.17s, Chi**2: 4.5234e+15 for 1367 obs., Lambda: 100, Delta: -1.89e+08\n", "converged\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 2.3875e+07 on 1367 obs.\n", "new chi^2 5.2911e+12 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6.837e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.0812e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.0076e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.506e+15 on 1367 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.50596e+15.4 stuck > chisq0 2.38747e+07.4\n", " Cycle: 0, Time: 0.15s, Chi**2: 4.506e+15 for 1367 obs., Lambda: 100, Delta: -1.89e+08\n", "converged\n", "Found 5 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 3.2055e+09 on 4001 obs.\n", "new chi^2 1.0419e+16 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.0075e+18 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.7277e+17 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 8.8099e+17 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6.7611e+17 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6.7611e+17.4 stuck > chisq0 3.20554e+09.4\n", " Cycle: 0, Time: 0.48s, Chi**2: 6.7611e+17 for 4001 obs., Lambda: 100, Delta: -2.11e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_48.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:49,965] Finished trial#48 resulted in value: 100.0. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.4253e+06 on 2678 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.0174e+05 for 2678 obs., Lambda: 0.001, Delta: 0.858\n", "initial chi^2 2.0174e+05 on 2678 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0174e+05 for 2678 obs., Lambda: 0.001, Delta: 1.26e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 1.3112e+06 on 2678 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.2919e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0147\n", "initial chi^2 1.2919e+06 on 2678 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2919e+06 for 2678 obs., Lambda: 0.001, Delta: 6e-08\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2919e+06 on 2678 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.2685e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0181\n", "initial chi^2 1.2685e+06 on 2678 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2345e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0268\n", "initial chi^2 1.2345e+06 on 2678 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.1942e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0327\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1942e+06 on 2678 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.1499e+06 for 2678 obs., Lambda: 0.001, Delta: 0.037\n", "initial chi^2 1.1499e+06 on 2678 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.1121e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0329\n", "initial chi^2 1.1121e+06 on 2678 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.0858e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0237\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 1.0858e+06 on 2678 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.0575e+06 for 2678 obs., Lambda: 0.001, Delta: 0.0261\n", "initial chi^2 1.0575e+06 on 2678 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.0476e+06 for 2678 obs., Lambda: 0.001, Delta: 0.00931\n", "initial chi^2 1.0476e+06 on 2678 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 1.0439e+06 for 2678 obs., Lambda: 0.001, Delta: 0.00353\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0439e+06 on 2678 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 9.119e+05 for 2678 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 9.119e+05 on 2678 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 8.2323e+05 for 2678 obs., Lambda: 0.001, Delta: 0.0972\n", "initial chi^2 8.2321e+05 on 2678 obs.\n", " Cycle: 2, Time: 0.15s, Chi**2: 8.1238e+05 for 2678 obs., Lambda: 0.001, Delta: 0.0132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 8.1229e+05 on 2678 obs.\n", "new chi^2 1.5458e+06 on 2678 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.0685e+06 on 2678 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.27s, Chi**2: 5.833e+05 for 2678 obs., Lambda: 0.01, Delta: 0.282\n", "initial chi^2 5.8326e+05 on 2678 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 4.8591e+05 for 2678 obs., Lambda: 0.01, Delta: 0.167\n", "initial chi^2 4.8591e+05 on 2678 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 4.0884e+05 for 2678 obs., Lambda: 0.01, Delta: 0.159\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 5.0128e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.34s, Chi**2: 1.7205e+06 for 4001 obs., Lambda: 0.001, Delta: 0.657\n", "initial chi^2 1.7205e+06 on 4001 obs.\n", "new chi^2 5.1812e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4.7624e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4.1628e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9792e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.63s, Chi**2: 1.7135e+06 for 4001 obs., Lambda: 0.1, Delta: 0.00407\n", "initial chi^2 1.7141e+06 on 4001 obs.\n", "new chi^2 2.1864e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.9155e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7275e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.72753e+06.4 stuck > chisq0 1.71407e+06.4\n", " Cycle: 2, Time: 0.48s, Chi**2: 1.7275e+06 for 4001 obs., Lambda: 100, Delta: -0.00786\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_49.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:55,878] Finished trial#49 resulted in value: 1000000000.0. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.0326e+05 on 1340 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.3735e+05 for 1340 obs., Lambda: 0.001, Delta: 0.829\n", "initial chi^2 1.3735e+05 on 1340 obs.\n", " Cycle: 1, Time: 0.04s, Chi**2: 1.3735e+05 for 1340 obs., Lambda: 0.001, Delta: 1.17e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 6.6981e+05 on 1340 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 1.449e+05 for 1340 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 1.449e+05 on 1340 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 1.3846e+05 for 1340 obs., Lambda: 0.001, Delta: 0.0445\n", "initial chi^2 1.3846e+05 on 1340 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 1.3627e+05 for 1340 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.3627e+05 on 1340 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 1.2174e+05 for 1340 obs., Lambda: 0.001, Delta: 0.107\n", "initial chi^2 1.2175e+05 on 1340 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 99810 for 1340 obs., Lambda: 0.001, Delta: 0.18\n", "initial chi^2 99823 on 1340 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 76361 for 1340 obs., Lambda: 0.001, Delta: 0.235\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 76374 on 1340 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 54535 for 1340 obs., Lambda: 0.001, Delta: 0.286\n", "initial chi^2 54546 on 1340 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 41365 for 1340 obs., Lambda: 0.001, Delta: 0.242\n", "initial chi^2 41371 on 1340 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 34299 for 1340 obs., Lambda: 0.001, Delta: 0.171\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 34301 on 1340 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 30737 for 1340 obs., Lambda: 0.001, Delta: 0.104\n", "initial chi^2 30738 on 1340 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 29753 for 1340 obs., Lambda: 0.001, Delta: 0.0321\n", "initial chi^2 29753 on 1340 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 29403 for 1340 obs., Lambda: 0.001, Delta: 0.0118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 29403 on 1340 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 11839 for 1340 obs., Lambda: 0.001, Delta: 0.597\n", "initial chi^2 11842 on 1340 obs.\n", "new chi^2 26012 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 25078 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18662 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.10s, Chi**2: 9297.7 for 1340 obs., Lambda: 0.01, Delta: 0.215\n", "initial chi^2 9295.9 on 1340 obs.\n", "new chi^2 23422 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.07s, Chi**2: 9162.6 for 1340 obs., Lambda: 0.01, Delta: 0.0143\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 9160 on 1340 obs.\n", "new chi^2 38478 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 25375 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.09s, Chi**2: 9122.5 for 1340 obs., Lambda: 0.01, Delta: 0.0041\n", "initial chi^2 9119.7 on 1340 obs.\n", "new chi^2 26099 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 9291.5 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.10s, Chi**2: 7163.6 for 1340 obs., Lambda: 0.1, Delta: 0.214\n", "initial chi^2 7163.4 on 1340 obs.\n", "new chi^2 8735.3 on 1340 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.07s, Chi**2: 6428.2 for 1340 obs., Lambda: 0.1, Delta: 0.103\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 2.0105e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 1.393e+05 for 4001 obs., Lambda: 0.001, Delta: 0.307\n", "initial chi^2 1.393e+05 on 4001 obs.\n", "new chi^2 1.8171e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.8041e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.701e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.458e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.38s, Chi**2: 1.3225e+05 for 4001 obs., Lambda: 0.1, Delta: 0.0506\n", "initial chi^2 1.3224e+05 on 4001 obs.\n", "new chi^2 1.4254e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.24s, Chi**2: 1.2938e+05 for 4001 obs., Lambda: 0.1, Delta: 0.0216\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_50.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:37:59,497] Finished trial#50 resulted in value: 23.606411446988062. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.278e+06 on 2327 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9877e+05 for 2327 obs., Lambda: 0.001, Delta: 0.844\n", "initial chi^2 1.9877e+05 on 2327 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9876e+05 for 2327 obs., Lambda: 0.001, Delta: 1.13e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.0596e+06 on 2327 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.1392e+05 for 2327 obs., Lambda: 0.001, Delta: 0.798\n", "initial chi^2 2.1392e+05 on 2327 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0751e+05 for 2327 obs., Lambda: 0.001, Delta: 0.03\n", "initial chi^2 2.0751e+05 on 2327 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.05e+05 for 2327 obs., Lambda: 0.001, Delta: 0.0121\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 2.05e+05 on 2327 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7961e+05 for 2327 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 1.7962e+05 on 2327 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.356e+05 for 2327 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.3562e+05 on 2327 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 89509 for 2327 obs., Lambda: 0.001, Delta: 0.34\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 89510 on 2327 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 61979 for 2327 obs., Lambda: 0.001, Delta: 0.308\n", "initial chi^2 61975 on 2327 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 47877 for 2327 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 47873 on 2327 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 41250 for 2327 obs., Lambda: 0.001, Delta: 0.138\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 41246 on 2327 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 34986 for 2327 obs., Lambda: 0.001, Delta: 0.152\n", "initial chi^2 34984 on 2327 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 33529 for 2327 obs., Lambda: 0.001, Delta: 0.0416\n", "initial chi^2 33529 on 2327 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 32860 for 2327 obs., Lambda: 0.001, Delta: 0.0199\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 32860 on 2327 obs.\n", "new chi^2 57934 on 2327 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28182 for 2327 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 28180 on 2327 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 8034.4 for 2327 obs., Lambda: 0.001, Delta: 0.715\n", "initial chi^2 8034.2 on 2327 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 7402.3 for 2327 obs., Lambda: 0.001, Delta: 0.0787\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7403.4 on 2327 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 7081.8 for 2327 obs., Lambda: 0.001, Delta: 0.0434\n", "initial chi^2 7082.1 on 2327 obs.\n", "new chi^2 7229.1 on 2327 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7227.9 on 2327 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7310.2 on 2327 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.19s, Chi**2: 7072 for 2327 obs., Lambda: 0.01, Delta: 0.00142\n", "initial chi^2 7072 on 2327 obs.\n", "new chi^2 7340.4 on 2327 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7231.9 on 2327 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.16s, Chi**2: 7077.5 for 2327 obs., Lambda: 0.1, Delta: -0.000775\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 45309 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 20142 for 4001 obs., Lambda: 0.001, Delta: 0.555\n", "initial chi^2 20139 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 18182 for 4001 obs., Lambda: 0.001, Delta: 0.0972\n", "initial chi^2 18179 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18118 for 4001 obs., Lambda: 0.001, Delta: 0.00338\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_51.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:04,114] Finished trial#51 resulted in value: 8.834021939626027. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2566e+06 on 2257 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9644e+05 for 2257 obs., Lambda: 0.001, Delta: 0.844\n", "initial chi^2 1.9644e+05 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9643e+05 for 2257 obs., Lambda: 0.001, Delta: 1.08e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0498e+06 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0174e+05 for 2257 obs., Lambda: 0.001, Delta: 0.808\n", "initial chi^2 2.0174e+05 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9605e+05 for 2257 obs., Lambda: 0.001, Delta: 0.0282\n", "initial chi^2 1.9605e+05 on 2257 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.947e+05 for 2257 obs., Lambda: 0.001, Delta: 0.00687\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.947e+05 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7074e+05 for 2257 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7075e+05 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2853e+05 for 2257 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2855e+05 on 2257 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83754 for 2257 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83756 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57436 for 2257 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 57434 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44453 for 2257 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 44450 on 2257 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38625 for 2257 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38623 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33170 for 2257 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 33168 on 2257 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32133 for 2257 obs., Lambda: 0.001, Delta: 0.0312\n", "initial chi^2 32133 on 2257 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31657 for 2257 obs., Lambda: 0.001, Delta: 0.0148\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31657 on 2257 obs.\n", "new chi^2 67830 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 33519 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.19s, Chi**2: 8959 for 2257 obs., Lambda: 0.01, Delta: 0.717\n", "initial chi^2 8959.9 on 2257 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5707.9 for 2257 obs., Lambda: 0.01, Delta: 0.363\n", "initial chi^2 5707.9 on 2257 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 5502.1 for 2257 obs., Lambda: 0.01, Delta: 0.0361\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5502.5 on 2257 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 5282.3 for 2257 obs., Lambda: 0.001, Delta: 0.04\n", "initial chi^2 5282.4 on 2257 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5253.5 for 2257 obs., Lambda: 0.001, Delta: 0.00547\n", "initial chi^2 5253.6 on 2257 obs.\n", "new chi^2 6825.8 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6824.7 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6816.8 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6515.5 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 5232.7 for 2257 obs., Lambda: 0.01, Delta: 0.00398\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 54158 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 28348 for 4001 obs., Lambda: 0.001, Delta: 0.477\n", "initial chi^2 28344 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21385 for 4001 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 21382 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 20055 for 4001 obs., Lambda: 0.001, Delta: 0.0621\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_52.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:08,639] Finished trial#52 resulted in value: 9.29413681535549. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1026e+06 on 1918 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.919e+05 for 1918 obs., Lambda: 0.001, Delta: 0.826\n", "initial chi^2 1.919e+05 on 1918 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.919e+05 for 1918 obs., Lambda: 0.001, Delta: 9.99e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 9.2402e+05 on 1918 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.9551e+05 for 1918 obs., Lambda: 0.001, Delta: 0.788\n", "initial chi^2 1.9551e+05 on 1918 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.911e+05 for 1918 obs., Lambda: 0.001, Delta: 0.0225\n", "initial chi^2 1.911e+05 on 1918 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.9008e+05 for 1918 obs., Lambda: 0.001, Delta: 0.00536\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9008e+05 on 1918 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6763e+05 for 1918 obs., Lambda: 0.001, Delta: 0.118\n", "initial chi^2 1.6764e+05 on 1918 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.2805e+05 for 1918 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 1.2807e+05 on 1918 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 84013 for 1918 obs., Lambda: 0.001, Delta: 0.344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 84017 on 1918 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 56283 for 1918 obs., Lambda: 0.001, Delta: 0.33\n", "initial chi^2 56283 on 1918 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 42846 for 1918 obs., Lambda: 0.001, Delta: 0.239\n", "initial chi^2 42844 on 1918 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 37387 for 1918 obs., Lambda: 0.001, Delta: 0.127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 37385 on 1918 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32288 for 1918 obs., Lambda: 0.001, Delta: 0.136\n", "initial chi^2 32287 on 1918 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31353 for 1918 obs., Lambda: 0.001, Delta: 0.0289\n", "initial chi^2 31352 on 1918 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30925 for 1918 obs., Lambda: 0.001, Delta: 0.0136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 30925 on 1918 obs.\n", "new chi^2 57921 on 1918 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 27885 for 1918 obs., Lambda: 0.001, Delta: 0.0983\n", "initial chi^2 27883 on 1918 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 7333 for 1918 obs., Lambda: 0.001, Delta: 0.737\n", "initial chi^2 7332.8 on 1918 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 7017.4 for 1918 obs., Lambda: 0.001, Delta: 0.043\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 7018.9 on 1918 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 6586.2 for 1918 obs., Lambda: 0.001, Delta: 0.0616\n", "initial chi^2 6586.5 on 1918 obs.\n", "new chi^2 6875.3 on 1918 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6866.1 on 1918 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6788.5 on 1918 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.18s, Chi**2: 6584.8 for 1918 obs., Lambda: 0.01, Delta: 0.000254\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 45388 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 20390 for 4001 obs., Lambda: 0.001, Delta: 0.551\n", "initial chi^2 20390 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18682 for 4001 obs., Lambda: 0.001, Delta: 0.0837\n", "initial chi^2 18680 on 4001 obs.\n", "new chi^2 18985 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 18986 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18984 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18965 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.35s, Chi**2: 18747 for 4001 obs., Lambda: 0.01, Delta: -0.00359\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_53.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:12,664] Finished trial#53 resulted in value: 8.985791112300634. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2158e+06 on 2186 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9854e+05 for 2186 obs., Lambda: 0.001, Delta: 0.837\n", "initial chi^2 1.9854e+05 on 2186 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9854e+05 for 2186 obs., Lambda: 0.001, Delta: 1.13e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.0201e+06 on 2186 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0805e+05 for 2186 obs., Lambda: 0.001, Delta: 0.796\n", "initial chi^2 2.0805e+05 on 2186 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.023e+05 for 2186 obs., Lambda: 0.001, Delta: 0.0277\n", "initial chi^2 2.023e+05 on 2186 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.0014e+05 for 2186 obs., Lambda: 0.001, Delta: 0.0107\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.0014e+05 on 2186 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7505e+05 for 2186 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.7505e+05 on 2186 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3143e+05 for 2186 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.3144e+05 on 2186 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85632 for 2186 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 85633 on 2186 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58820 for 2186 obs., Lambda: 0.001, Delta: 0.313\n", "initial chi^2 58817 on 2186 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45333 for 2186 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 45329 on 2186 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39228 for 2186 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 39225 on 2186 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33511 for 2186 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 33509 on 2186 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32371 for 2186 obs., Lambda: 0.001, Delta: 0.034\n", "initial chi^2 32370 on 2186 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31848 for 2186 obs., Lambda: 0.001, Delta: 0.0161\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31848 on 2186 obs.\n", "new chi^2 62179 on 2186 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 31465 for 2186 obs., Lambda: 0.001, Delta: 0.012\n", "initial chi^2 31463 on 2186 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 8471 for 2186 obs., Lambda: 0.001, Delta: 0.731\n", "initial chi^2 8470.7 on 2186 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 7558.1 for 2186 obs., Lambda: 0.001, Delta: 0.108\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 7559.2 on 2186 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 6974.8 for 2186 obs., Lambda: 0.001, Delta: 0.0773\n", "initial chi^2 6975.1 on 2186 obs.\n", "new chi^2 7173 on 2186 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7217.2 on 2186 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7182.5 on 2186 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7054.6 on 2186 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.25s, Chi**2: 6932.8 for 2186 obs., Lambda: 0.1, Delta: 0.00607\n", "initial chi^2 6932.8 on 2186 obs.\n", "new chi^2 7050.7 on 2186 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 6922.2 for 2186 obs., Lambda: 0.1, Delta: 0.00153\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 48054 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 19928 for 4001 obs., Lambda: 0.001, Delta: 0.585\n", "initial chi^2 19926 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 18195 for 4001 obs., Lambda: 0.001, Delta: 0.0869\n", "initial chi^2 18192 on 4001 obs.\n", "new chi^2 18263 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 18264 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.25s, Chi**2: 18264 for 4001 obs., Lambda: 0.001, Delta: -0.00394\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_54.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:17,339] Finished trial#54 resulted in value: 8.869310069450464. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2088e+06 on 2182 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 2.0041e+05 for 2182 obs., Lambda: 0.001, Delta: 0.834\n", "initial chi^2 2.0041e+05 on 2182 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0041e+05 for 2182 obs., Lambda: 0.001, Delta: 1.3e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.8976e+05 on 2182 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 2.0683e+05 for 2182 obs., Lambda: 0.001, Delta: 0.791\n", "initial chi^2 2.0683e+05 on 2182 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9928e+05 for 2182 obs., Lambda: 0.001, Delta: 0.0365\n", "initial chi^2 1.9928e+05 on 2182 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.9807e+05 for 2182 obs., Lambda: 0.001, Delta: 0.00611\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9807e+05 on 2182 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7226e+05 for 2182 obs., Lambda: 0.001, Delta: 0.13\n", "initial chi^2 1.7227e+05 on 2182 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2744e+05 for 2182 obs., Lambda: 0.001, Delta: 0.26\n", "initial chi^2 1.2746e+05 on 2182 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 83930 for 2182 obs., Lambda: 0.001, Delta: 0.342\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83923 on 2182 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58901 for 2182 obs., Lambda: 0.001, Delta: 0.298\n", "initial chi^2 58896 on 2182 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45292 for 2182 obs., Lambda: 0.001, Delta: 0.231\n", "initial chi^2 45287 on 2182 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38935 for 2182 obs., Lambda: 0.001, Delta: 0.14\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38932 on 2182 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 33137 for 2182 obs., Lambda: 0.001, Delta: 0.149\n", "initial chi^2 33136 on 2182 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31988 for 2182 obs., Lambda: 0.001, Delta: 0.0346\n", "initial chi^2 31988 on 2182 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 31475 for 2182 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31475 on 2182 obs.\n", "new chi^2 67594 on 2182 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34472 on 2182 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.19s, Chi**2: 9210.6 for 2182 obs., Lambda: 0.01, Delta: 0.707\n", "initial chi^2 9211.6 on 2182 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 5662 for 2182 obs., Lambda: 0.01, Delta: 0.385\n", "initial chi^2 5662 on 2182 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 5441.3 for 2182 obs., Lambda: 0.01, Delta: 0.039\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 5441.7 on 2182 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 5178 for 2182 obs., Lambda: 0.001, Delta: 0.0485\n", "initial chi^2 5178.1 on 2182 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 5139 for 2182 obs., Lambda: 0.001, Delta: 0.00755\n", "initial chi^2 5139.1 on 2182 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 5123.1 for 2182 obs., Lambda: 0.001, Delta: 0.00311\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 63774 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 29481 for 4001 obs., Lambda: 0.001, Delta: 0.538\n", "initial chi^2 29475 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 21589 for 4001 obs., Lambda: 0.001, Delta: 0.268\n", "initial chi^2 21585 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 20290 for 4001 obs., Lambda: 0.001, Delta: 0.06\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_55.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:21,922] Finished trial#55 resulted in value: 9.348551753157421. Current best value is 8.807593657520748 with parameters: {'Limits lower bound': 23.94324324554709, 'Limits upper bound': 85.1057515404043, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 10, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': True, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0523e+06 on 1795 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9459e+05 for 1795 obs., Lambda: 0.001, Delta: 0.815\n", "initial chi^2 1.9459e+05 on 1795 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9459e+05 for 1795 obs., Lambda: 0.001, Delta: 8.97e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.5567e+05 on 1795 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0524e+05 for 1795 obs., Lambda: 0.001, Delta: 0.76\n", "initial chi^2 2.0524e+05 on 1795 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9942e+05 for 1795 obs., Lambda: 0.001, Delta: 0.0284\n", "initial chi^2 1.9942e+05 on 1795 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.971e+05 for 1795 obs., Lambda: 0.001, Delta: 0.0116\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.971e+05 on 1795 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7353e+05 for 1795 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7354e+05 on 1795 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3264e+05 for 1795 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 1.3266e+05 on 1795 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 86514 for 1795 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 86520 on 1795 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 57526 for 1795 obs., Lambda: 0.001, Delta: 0.335\n", "initial chi^2 57526 on 1795 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 43755 for 1795 obs., Lambda: 0.001, Delta: 0.239\n", "initial chi^2 43752 on 1795 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38093 for 1795 obs., Lambda: 0.001, Delta: 0.129\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38091 on 1795 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32627 for 1795 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32626 on 1795 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31665 for 1795 obs., Lambda: 0.001, Delta: 0.0295\n", "initial chi^2 31664 on 1795 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31222 for 1795 obs., Lambda: 0.001, Delta: 0.014\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31222 on 1795 obs.\n", "new chi^2 67385 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 30017 for 1795 obs., Lambda: 0.001, Delta: 0.0386\n", "initial chi^2 30015 on 1795 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 6360.1 for 1795 obs., Lambda: 0.001, Delta: 0.788\n", "initial chi^2 6359.9 on 1795 obs.\n", "new chi^2 8773.8 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8749.8 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7557.9 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4626.9 for 1795 obs., Lambda: 0.01, Delta: 0.272\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4626.8 on 1795 obs.\n", "new chi^2 5978.2 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5885.8 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5620.4 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4835.1 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4533.3 for 1795 obs., Lambda: 1, Delta: 0.0202\n", "initial chi^2 4533.3 on 1795 obs.\n", "new chi^2 4816.7 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4467.5 for 1795 obs., Lambda: 1, Delta: 0.0145\n", "initial chi^2 4467.4 on 1795 obs.\n", "new chi^2 5653.2 on 1795 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4422.6 for 1795 obs., Lambda: 1, Delta: 0.01\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 37666 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16756 for 4001 obs., Lambda: 0.001, Delta: 0.555\n", "initial chi^2 16756 on 4001 obs.\n", "new chi^2 18420 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18418 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18420 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18436 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.36s, Chi**2: 16564 for 4001 obs., Lambda: 0.1, Delta: 0.0114\n", "initial chi^2 16564 on 4001 obs.\n", "new chi^2 18372 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18453 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17290 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17290.1.4 stuck > chisq0 16564.2.4\n", " Cycle: 2, Time: 0.28s, Chi**2: 17290 for 4001 obs., Lambda: 100, Delta: -0.0438\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_56.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:26,675] Finished trial#56 resulted in value: 8.446580187116561. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.89e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.856e+05 for 1687 obs., Lambda: 0.001, Delta: 0.812\n", "initial chi^2 1.856e+05 on 1687 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.856e+05 for 1687 obs., Lambda: 0.001, Delta: 8.69e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 1.856e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.856e+05 for 1687 obs., Lambda: 0.001, Delta: 2.16e-09\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.856e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6819e+05 for 1687 obs., Lambda: 0.001, Delta: 0.0938\n", "initial chi^2 1.6819e+05 on 1687 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.4066e+05 for 1687 obs., Lambda: 0.001, Delta: 0.164\n", "initial chi^2 1.4065e+05 on 1687 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.1095e+05 for 1687 obs., Lambda: 0.001, Delta: 0.211\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1095e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 87160 for 1687 obs., Lambda: 0.001, Delta: 0.214\n", "initial chi^2 87168 on 1687 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 75636 for 1687 obs., Lambda: 0.001, Delta: 0.132\n", "initial chi^2 75647 on 1687 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 73904 for 1687 obs., Lambda: 0.001, Delta: 0.023\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 73921 on 1687 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 66804 for 1687 obs., Lambda: 0.001, Delta: 0.0963\n", "initial chi^2 66808 on 1687 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 61134 for 1687 obs., Lambda: 0.001, Delta: 0.0849\n", "initial chi^2 61132 on 1687 obs.\n", "new chi^2 61948 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 61933 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 61780 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.15s, Chi**2: 60671 for 1687 obs., Lambda: 0.001, Delta: 0.00755\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 60670 on 1687 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 38098 for 1687 obs., Lambda: 0.001, Delta: 0.372\n", "initial chi^2 38102 on 1687 obs.\n", "new chi^2 44222 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 43906 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 41661 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.16s, Chi**2: 37971 for 1687 obs., Lambda: 0.01, Delta: 0.00345\n", "initial chi^2 37965 on 1687 obs.\n", "new chi^2 44613 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 39426 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 38105 for 1687 obs., Lambda: 0.1, Delta: -0.00371\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 38103 on 1687 obs.\n", "new chi^2 41930 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 39915 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 36997 for 1687 obs., Lambda: 0.01, Delta: 0.029\n", "initial chi^2 36994 on 1687 obs.\n", "new chi^2 40258 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 37602 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.15s, Chi**2: 37127 for 1687 obs., Lambda: 0.1, Delta: -0.00359\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 8.2307e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 2.434e+05 for 4001 obs., Lambda: 0.001, Delta: 0.704\n", "initial chi^2 2.4342e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 79630 for 4001 obs., Lambda: 0.001, Delta: 0.673\n", "initial chi^2 79687 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 57417 for 4001 obs., Lambda: 0.001, Delta: 0.279\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_57.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:30,699] Finished trial#57 resulted in value: 15.725323691026642. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.6542e+05 on 1699 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.6736e+05 for 1699 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.6736e+05 on 1699 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.6736e+05 for 1699 obs., Lambda: 0.001, Delta: 9.49e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 7.6958e+05 on 1699 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.8453e+05 for 1699 obs., Lambda: 0.001, Delta: 0.76\n", "initial chi^2 1.8453e+05 on 1699 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.7084e+05 for 1699 obs., Lambda: 0.001, Delta: 0.0742\n", "initial chi^2 1.7084e+05 on 1699 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.6738e+05 for 1699 obs., Lambda: 0.001, Delta: 0.0203\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.6738e+05 on 1699 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.4633e+05 for 1699 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.4634e+05 on 1699 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.0939e+05 for 1699 obs., Lambda: 0.001, Delta: 0.252\n", "initial chi^2 1.0941e+05 on 1699 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 69227 for 1699 obs., Lambda: 0.001, Delta: 0.367\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 69230 on 1699 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 46088 for 1699 obs., Lambda: 0.001, Delta: 0.334\n", "initial chi^2 46088 on 1699 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 35125 for 1699 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 35122 on 1699 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30484 for 1699 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 30483 on 1699 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 26571 for 1699 obs., Lambda: 0.001, Delta: 0.128\n", "initial chi^2 26570 on 1699 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 25611 for 1699 obs., Lambda: 0.001, Delta: 0.0361\n", "initial chi^2 25610 on 1699 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 25156 for 1699 obs., Lambda: 0.001, Delta: 0.0177\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 25156 on 1699 obs.\n", "new chi^2 25319 on 1699 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 13301 for 1699 obs., Lambda: 0.001, Delta: 0.471\n", "initial chi^2 13300 on 1699 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6654 for 1699 obs., Lambda: 0.001, Delta: 0.5\n", "initial chi^2 6654.9 on 1699 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 4658.2 for 1699 obs., Lambda: 0.001, Delta: 0.3\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 4658.6 on 1699 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4375.2 for 1699 obs., Lambda: 0.001, Delta: 0.0608\n", "initial chi^2 4375.2 on 1699 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4358.1 for 1699 obs., Lambda: 0.001, Delta: 0.0039\n", "initial chi^2 4358.1 on 1699 obs.\n", "new chi^2 4468.9 on 1699 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 4468.7 on 1699 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4467.6 on 1699 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.18s, Chi**2: 4344.1 for 1699 obs., Lambda: 0.001, Delta: 0.00321\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 69926 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 26097 for 4001 obs., Lambda: 0.001, Delta: 0.627\n", "initial chi^2 26092 on 4001 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 21303 for 4001 obs., Lambda: 0.001, Delta: 0.184\n", "initial chi^2 21300 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19905 for 4001 obs., Lambda: 0.001, Delta: 0.0655\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_58.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:34,856] Finished trial#58 resulted in value: 9.25926395752876. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0961e+06 on 1900 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.791e+05 for 1900 obs., Lambda: 0.001, Delta: 0.837\n", "initial chi^2 1.791e+05 on 1900 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.791e+05 for 1900 obs., Lambda: 0.001, Delta: 1.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 9.3769e+05 on 1900 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.8429e+05 for 1900 obs., Lambda: 0.001, Delta: 0.803\n", "initial chi^2 1.8429e+05 on 1900 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7995e+05 for 1900 obs., Lambda: 0.001, Delta: 0.0235\n", "initial chi^2 1.7995e+05 on 1900 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.7843e+05 for 1900 obs., Lambda: 0.001, Delta: 0.00845\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.7843e+05 on 1900 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.5653e+05 for 1900 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.5655e+05 on 1900 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.1961e+05 for 1900 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 1.1964e+05 on 1900 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 83759 for 1900 obs., Lambda: 0.001, Delta: 0.3\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 83784 on 1900 obs.\n", " Cycle: 0, Time: 0.05s, Chi**2: 66375 for 1900 obs., Lambda: 0.001, Delta: 0.208\n", "initial chi^2 66384 on 1900 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 61288 for 1900 obs., Lambda: 0.001, Delta: 0.0768\n", "initial chi^2 61291 on 1900 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 60790 for 1900 obs., Lambda: 0.001, Delta: 0.00817\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 60790 on 1900 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 56861 for 1900 obs., Lambda: 0.001, Delta: 0.0646\n", "initial chi^2 56861 on 1900 obs.\n", "new chi^2 57282 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 57281 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 57263 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.12s, Chi**2: 57133 for 1900 obs., Lambda: 0.01, Delta: -0.00477\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 57133 on 1900 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 34804 for 1900 obs., Lambda: 0.001, Delta: 0.391\n", "initial chi^2 34813 on 1900 obs.\n", "new chi^2 40939 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 40337 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 35901 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.13s, Chi**2: 26333 for 1900 obs., Lambda: 0.01, Delta: 0.244\n", "initial chi^2 26329 on 1900 obs.\n", "new chi^2 70781 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 27769 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.10s, Chi**2: 22715 for 1900 obs., Lambda: 0.1, Delta: 0.137\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 22713 on 1900 obs.\n", "new chi^2 1.269e+05 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 88951 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 28332 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.11s, Chi**2: 21910 for 1900 obs., Lambda: 0.1, Delta: 0.0353\n", "initial chi^2 21907 on 1900 obs.\n", "new chi^2 28179 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.08s, Chi**2: 21794 for 1900 obs., Lambda: 0.1, Delta: 0.00518\n", "initial chi^2 21791 on 1900 obs.\n", "new chi^2 27866 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21839 on 1900 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.10s, Chi**2: 21760 for 1900 obs., Lambda: 1, Delta: 0.00143\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1.7135e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 1.4901e+05 for 4001 obs., Lambda: 0.001, Delta: 0.13\n", "initial chi^2 1.4902e+05 on 4001 obs.\n", "new chi^2 1.5839e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.582e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.5632e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.37s, Chi**2: 1.4513e+05 for 4001 obs., Lambda: 0.01, Delta: 0.0261\n", "initial chi^2 1.4513e+05 on 4001 obs.\n", "new chi^2 1.5396e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.4609e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.25s, Chi**2: 1.3603e+05 for 4001 obs., Lambda: 0.1, Delta: 0.0627\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_59.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:38,781] Finished trial#59 resulted in value: 24.20533216415309. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1537e+06 on 2052 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.962e+05 for 2052 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.962e+05 on 2052 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.962e+05 for 2052 obs., Lambda: 0.001, Delta: 1.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.9776e+05 on 2052 obs.\n", "new chi^2 1.987e+05 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.9892e+05 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9822e+05 for 2052 obs., Lambda: 0.01, Delta: -0.00232\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9822e+05 on 2052 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.751e+05 for 2052 obs., Lambda: 0.001, Delta: 0.117\n", "initial chi^2 1.7511e+05 on 2052 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3372e+05 for 2052 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 1.3374e+05 on 2052 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 94895 for 2052 obs., Lambda: 0.001, Delta: 0.29\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 94899 on 2052 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 59419 for 2052 obs., Lambda: 0.001, Delta: 0.374\n", "initial chi^2 59418 on 2052 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45746 for 2052 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 45743 on 2052 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 40326 for 2052 obs., Lambda: 0.001, Delta: 0.118\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 40321 on 2052 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 34678 for 2052 obs., Lambda: 0.001, Delta: 0.14\n", "initial chi^2 34677 on 2052 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 33789 for 2052 obs., Lambda: 0.001, Delta: 0.0256\n", "initial chi^2 33789 on 2052 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 33478 for 2052 obs., Lambda: 0.001, Delta: 0.0092\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 33477 on 2052 obs.\n", "new chi^2 69333 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29898 for 2052 obs., Lambda: 0.001, Delta: 0.107\n", "initial chi^2 29896 on 2052 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8362.6 for 2052 obs., Lambda: 0.001, Delta: 0.72\n", "initial chi^2 8365.8 on 2052 obs.\n", "new chi^2 9769.2 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9864.8 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8548.8 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 6125.9 for 2052 obs., Lambda: 0.01, Delta: 0.268\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 6125.8 on 2052 obs.\n", "new chi^2 8183.5 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7720.6 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7366.9 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6401 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 6030.8 for 2052 obs., Lambda: 1, Delta: 0.0155\n", "initial chi^2 6030.7 on 2052 obs.\n", "new chi^2 7223 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 5967.8 for 2052 obs., Lambda: 1, Delta: 0.0104\n", "initial chi^2 5967.7 on 2052 obs.\n", "new chi^2 7191.1 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 5919.8 for 2052 obs., Lambda: 1, Delta: 0.00804\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 40784 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 30236 for 4001 obs., Lambda: 0.001, Delta: 0.259\n", "initial chi^2 30237 on 4001 obs.\n", "new chi^2 36225 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 33448 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32495 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 30627 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.38s, Chi**2: 29685 for 4001 obs., Lambda: 0.1, Delta: 0.0183\n", "initial chi^2 29685 on 4001 obs.\n", "new chi^2 30599 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 30079 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.27s, Chi**2: 29607 for 4001 obs., Lambda: 1, Delta: 0.00263\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_60.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:43,423] Finished trial#60 resulted in value: 11.292702221623. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.3048e+06 on 2388 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.989e+05 for 2388 obs., Lambda: 0.001, Delta: 0.848\n", "initial chi^2 1.989e+05 on 2388 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.989e+05 for 2388 obs., Lambda: 0.001, Delta: 1.16e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.1052e+06 on 2388 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0868e+05 for 2388 obs., Lambda: 0.001, Delta: 0.811\n", "initial chi^2 2.0868e+05 on 2388 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.0178e+05 for 2388 obs., Lambda: 0.001, Delta: 0.0331\n", "initial chi^2 2.0178e+05 on 2388 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9939e+05 for 2388 obs., Lambda: 0.001, Delta: 0.0118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9939e+05 on 2388 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7427e+05 for 2388 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.7428e+05 on 2388 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.308e+05 for 2388 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.3082e+05 on 2388 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85498 for 2388 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 85499 on 2388 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58943 for 2388 obs., Lambda: 0.001, Delta: 0.311\n", "initial chi^2 58940 on 2388 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45540 for 2388 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45536 on 2388 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 39371 for 2388 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 39368 on 2388 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33703 for 2388 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 33701 on 2388 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32588 for 2388 obs., Lambda: 0.001, Delta: 0.033\n", "initial chi^2 32587 on 2388 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32075 for 2388 obs., Lambda: 0.001, Delta: 0.0157\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 32075 on 2388 obs.\n", "new chi^2 59208 on 2388 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 31243 for 2388 obs., Lambda: 0.001, Delta: 0.0259\n", "initial chi^2 31241 on 2388 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8623.6 for 2388 obs., Lambda: 0.001, Delta: 0.724\n", "initial chi^2 8623.8 on 2388 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7837.1 for 2388 obs., Lambda: 0.001, Delta: 0.0912\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 7838.6 on 2388 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 7237.4 for 2388 obs., Lambda: 0.001, Delta: 0.0767\n", "initial chi^2 7237.5 on 2388 obs.\n", "new chi^2 7415.6 on 2388 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7412.2 on 2388 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7377.6 on 2388 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.21s, Chi**2: 7206.6 for 2388 obs., Lambda: 0.01, Delta: 0.00427\n", "initial chi^2 7206.6 on 2388 obs.\n", "new chi^2 7444.6 on 2388 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7360.2 on 2388 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.16s, Chi**2: 7209.4 for 2388 obs., Lambda: 0.1, Delta: -0.000393\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 44731 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 20343 for 4001 obs., Lambda: 0.001, Delta: 0.545\n", "initial chi^2 20340 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18114 for 4001 obs., Lambda: 0.001, Delta: 0.109\n", "initial chi^2 18111 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17796 for 4001 obs., Lambda: 0.001, Delta: 0.0174\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_61.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:47,861] Finished trial#61 resulted in value: 8.75514998521322. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2559e+06 on 2281 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9739e+05 for 2281 obs., Lambda: 0.001, Delta: 0.843\n", "initial chi^2 1.9739e+05 on 2281 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9739e+05 for 2281 obs., Lambda: 0.001, Delta: 1.23e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.0446e+06 on 2281 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0405e+05 for 2281 obs., Lambda: 0.001, Delta: 0.805\n", "initial chi^2 2.0405e+05 on 2281 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9822e+05 for 2281 obs., Lambda: 0.001, Delta: 0.0286\n", "initial chi^2 1.9822e+05 on 2281 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9672e+05 for 2281 obs., Lambda: 0.001, Delta: 0.00754\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9672e+05 on 2281 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7249e+05 for 2281 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.725e+05 on 2281 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2981e+05 for 2281 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2982e+05 on 2281 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84542 for 2281 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 84545 on 2281 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58022 for 2281 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 58019 on 2281 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44867 for 2281 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44863 on 2281 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38932 for 2281 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38930 on 2281 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33439 for 2281 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 33438 on 2281 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32389 for 2281 obs., Lambda: 0.001, Delta: 0.0314\n", "initial chi^2 32388 on 2281 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31902 for 2281 obs., Lambda: 0.001, Delta: 0.015\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31902 on 2281 obs.\n", "new chi^2 65622 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 29065 for 2281 obs., Lambda: 0.001, Delta: 0.0889\n", "initial chi^2 29064 on 2281 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6789 for 2281 obs., Lambda: 0.001, Delta: 0.766\n", "initial chi^2 6789.1 on 2281 obs.\n", "new chi^2 9250.2 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9209.2 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8906.7 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 5168.4 for 2281 obs., Lambda: 0.01, Delta: 0.239\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 5168.3 on 2281 obs.\n", "new chi^2 6624.4 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6488.2 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6746.3 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6267.1 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5612.6 on 2281 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5612.59.4 stuck > chisq0 5168.32.4\n", " Cycle: 0, Time: 0.21s, Chi**2: 5612.6 for 2281 obs., Lambda: 100, Delta: -0.086\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 33336 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16802 for 4001 obs., Lambda: 0.001, Delta: 0.496\n", "initial chi^2 16802 on 4001 obs.\n", "new chi^2 18391 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18390 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18392 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18414 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18605 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.43s, Chi**2: 16749 for 4001 obs., Lambda: 1, Delta: 0.00318\n", "initial chi^2 16749 on 4001 obs.\n", "new chi^2 18594 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16711 for 4001 obs., Lambda: 1, Delta: 0.00224\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_62.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:52,643] Finished trial#62 resulted in value: 8.483987891336888. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1486e+06 on 2007 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9503e+05 for 2007 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.9503e+05 on 2007 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9503e+05 for 2007 obs., Lambda: 0.001, Delta: 1.04e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 9.6055e+05 on 2007 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0727e+05 for 2007 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 2.0727e+05 on 2007 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.0272e+05 for 2007 obs., Lambda: 0.001, Delta: 0.0219\n", "initial chi^2 2.0272e+05 on 2007 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 2.0064e+05 for 2007 obs., Lambda: 0.001, Delta: 0.0103\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 2.0064e+05 on 2007 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7713e+05 for 2007 obs., Lambda: 0.001, Delta: 0.117\n", "initial chi^2 1.7713e+05 on 2007 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3634e+05 for 2007 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 1.3636e+05 on 2007 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 89516 for 2007 obs., Lambda: 0.001, Delta: 0.344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 89522 on 2007 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58998 for 2007 obs., Lambda: 0.001, Delta: 0.341\n", "initial chi^2 58999 on 2007 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44446 for 2007 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 44444 on 2007 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38599 for 2007 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 38596 on 2007 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33071 for 2007 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33069 on 2007 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32142 for 2007 obs., Lambda: 0.001, Delta: 0.028\n", "initial chi^2 32141 on 2007 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31715 for 2007 obs., Lambda: 0.001, Delta: 0.0132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31715 on 2007 obs.\n", "new chi^2 69119 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 31122 for 2007 obs., Lambda: 0.001, Delta: 0.0187\n", "initial chi^2 31120 on 2007 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6768 for 2007 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 6767.9 on 2007 obs.\n", "new chi^2 9112.7 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9097.2 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7908 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4930.2 for 2007 obs., Lambda: 0.01, Delta: 0.272\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 4930.2 on 2007 obs.\n", "new chi^2 6245.6 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6156.6 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5898.4 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5115.2 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4833.8 for 2007 obs., Lambda: 1, Delta: 0.0196\n", "initial chi^2 4833.8 on 2007 obs.\n", "new chi^2 5086.2 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4754.4 for 2007 obs., Lambda: 1, Delta: 0.0164\n", "initial chi^2 4754.4 on 2007 obs.\n", "new chi^2 5069.7 on 2007 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4698.2 for 2007 obs., Lambda: 1, Delta: 0.0118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 32527 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16878 for 4001 obs., Lambda: 0.001, Delta: 0.481\n", "initial chi^2 16878 on 4001 obs.\n", "new chi^2 19128 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 19126 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 19129 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 19143 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.35s, Chi**2: 17101 for 4001 obs., Lambda: 0.1, Delta: -0.0132\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_63.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:38:56,914] Finished trial#63 resulted in value: 8.58256876497595. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2044e+06 on 2121 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9546e+05 for 2121 obs., Lambda: 0.001, Delta: 0.838\n", "initial chi^2 1.9546e+05 on 2121 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9546e+05 for 2121 obs., Lambda: 0.001, Delta: 1.87e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.0154e+06 on 2121 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.0216e+05 for 2121 obs., Lambda: 0.001, Delta: 0.801\n", "initial chi^2 2.0216e+05 on 2121 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9688e+05 for 2121 obs., Lambda: 0.001, Delta: 0.0261\n", "initial chi^2 1.9688e+05 on 2121 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9517e+05 for 2121 obs., Lambda: 0.001, Delta: 0.00869\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.9517e+05 on 2121 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7142e+05 for 2121 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7142e+05 on 2121 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2995e+05 for 2121 obs., Lambda: 0.001, Delta: 0.242\n", "initial chi^2 1.2997e+05 on 2121 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84902 for 2121 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 85197 on 2121 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57645 for 2121 obs., Lambda: 0.001, Delta: 0.323\n", "initial chi^2 57644 on 2121 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44372 for 2121 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 44368 on 2121 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38549 for 2121 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 38546 on 2121 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33232 for 2121 obs., Lambda: 0.001, Delta: 0.138\n", "initial chi^2 33231 on 2121 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32209 for 2121 obs., Lambda: 0.001, Delta: 0.0307\n", "initial chi^2 32209 on 2121 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31739 for 2121 obs., Lambda: 0.001, Delta: 0.0146\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 31739 on 2121 obs.\n", "new chi^2 64242 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 29281 for 2121 obs., Lambda: 0.001, Delta: 0.0774\n", "initial chi^2 29280 on 2121 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6879.4 for 2121 obs., Lambda: 0.001, Delta: 0.765\n", "initial chi^2 6879.4 on 2121 obs.\n", "new chi^2 9588.3 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9539.2 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9163 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 5182.8 for 2121 obs., Lambda: 0.01, Delta: 0.247\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 5182.7 on 2121 obs.\n", "new chi^2 6552.4 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6411.5 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6151.6 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6186.4 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5602.4 on 2121 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5602.42.4 stuck > chisq0 5182.68.4\n", " Cycle: 0, Time: 0.22s, Chi**2: 5602.4 for 2121 obs., Lambda: 100, Delta: -0.081\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 29885 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16755 for 4001 obs., Lambda: 0.001, Delta: 0.439\n", "initial chi^2 16756 on 4001 obs.\n", "new chi^2 18565 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18565 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18567 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18583 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.35s, Chi**2: 16638 for 4001 obs., Lambda: 0.1, Delta: 0.00703\n", "initial chi^2 16638 on 4001 obs.\n", "new chi^2 18585 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18597 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.28s, Chi**2: 16639 for 4001 obs., Lambda: 1, Delta: -6.34e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_64.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:01,242] Finished trial#64 resulted in value: 8.465704136743442. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.161e+06 on 2034 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9508e+05 for 2034 obs., Lambda: 0.001, Delta: 0.832\n", "initial chi^2 1.9508e+05 on 2034 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9508e+05 for 2034 obs., Lambda: 0.001, Delta: 1.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.5072e+08 on 2034 obs.\n", "new chi^2 1.4815e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.7292e+18 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0762e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2771e+19 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.0774e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.07742e+20.4 stuck > chisq0 2.50715e+08.4\n", " Cycle: 0, Time: 0.19s, Chi**2: 1.0774e+20 for 2034 obs., Lambda: 100, Delta: -4.3e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.5072e+08 on 2034 obs.\n", "new chi^2 1.4924e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.7012e+18 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0773e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.276e+19 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.0772e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.07723e+20.4 stuck > chisq0 2.50715e+08.4\n", " Cycle: 0, Time: 0.19s, Chi**2: 1.0772e+20 for 2034 obs., Lambda: 100, Delta: -4.3e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.5072e+08 on 2034 obs.\n", "new chi^2 1.4924e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.7012e+18 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0773e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.276e+19 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.0772e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.07723e+20.4 stuck > chisq0 2.50715e+08.4\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.0772e+20 for 2034 obs., Lambda: 100, Delta: -4.3e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 2.5072e+08 on 2034 obs.\n", "new chi^2 1.4914e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.6772e+18 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0765e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.278e+19 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.0771e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.07714e+20.4 stuck > chisq0 2.50715e+08.4\n", " Cycle: 0, Time: 0.18s, Chi**2: 1.0771e+20 for 2034 obs., Lambda: 100, Delta: -4.3e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 2.5072e+08 on 2034 obs.\n", "new chi^2 1.422e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.0492e+18 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0574e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2778e+19 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.0771e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.07714e+20.4 stuck > chisq0 2.50715e+08.4\n", " Cycle: 0, Time: 0.25s, Chi**2: 1.0771e+20 for 2034 obs., Lambda: 100, Delta: -4.3e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 2.5072e+08 on 2034 obs.\n", "new chi^2 1.3596e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.1744e+18 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0876e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2841e+19 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.072e+20 on 2034 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.07196e+20.4 stuck > chisq0 2.50715e+08.4\n", " Cycle: 0, Time: 0.29s, Chi**2: 1.072e+20 for 2034 obs., Lambda: 100, Delta: -4.28e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 6.4921e+09 on 4001 obs.\n", "new chi^2 4.4738e+21 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6.0542e+20 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.4521e+21 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 8.9418e+20 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 3.2407e+21 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 3.24072e+21.4 stuck > chisq0 6.4921e+09.4\n", " Cycle: 0, Time: 0.70s, Chi**2: 3.2407e+21 for 4001 obs., Lambda: 100, Delta: -4.99e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_65.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:05,198] Finished trial#65 resulted in value: 100.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1482e+06 on 2022 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.8421e+05 for 2022 obs., Lambda: 0.001, Delta: 0.84\n", "initial chi^2 1.8421e+05 on 2022 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.842e+05 for 2022 obs., Lambda: 0.001, Delta: 1.04e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 9.8042e+05 on 2022 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.8743e+05 for 2022 obs., Lambda: 0.001, Delta: 0.809\n", "initial chi^2 1.8743e+05 on 2022 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8218e+05 for 2022 obs., Lambda: 0.001, Delta: 0.028\n", "initial chi^2 1.8218e+05 on 2022 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.8132e+05 for 2022 obs., Lambda: 0.001, Delta: 0.00471\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.8132e+05 on 2022 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.643e+05 for 2022 obs., Lambda: 0.001, Delta: 0.0939\n", "initial chi^2 1.643e+05 on 2022 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3723e+05 for 2022 obs., Lambda: 0.001, Delta: 0.165\n", "initial chi^2 1.3722e+05 on 2022 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.0782e+05 for 2022 obs., Lambda: 0.001, Delta: 0.214\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.0782e+05 on 2022 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 85051 for 2022 obs., Lambda: 0.001, Delta: 0.211\n", "initial chi^2 85060 on 2022 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 74484 for 2022 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 74498 on 2022 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 73977 for 2022 obs., Lambda: 0.001, Delta: 0.00699\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 73997 on 2022 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 67900 for 2022 obs., Lambda: 0.001, Delta: 0.0824\n", "initial chi^2 67904 on 2022 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 61594 for 2022 obs., Lambda: 0.001, Delta: 0.0929\n", "initial chi^2 61591 on 2022 obs.\n", "new chi^2 62409 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 62396 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 62239 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.16s, Chi**2: 61125 for 2022 obs., Lambda: 0.001, Delta: 0.00758\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 61123 on 2022 obs.\n", "new chi^2 2.5454e+05 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5105e+05 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9074e+05 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.90s, Chi**2: 40610 for 2022 obs., Lambda: 0.1, Delta: 0.336\n", "initial chi^2 40611 on 2022 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 21898 for 2022 obs., Lambda: 0.1, Delta: 0.461\n", "initial chi^2 21900 on 2022 obs.\n", "new chi^2 30382 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 22104 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.15s, Chi**2: 20406 for 2022 obs., Lambda: 0.1, Delta: 0.0682\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 20406 on 2022 obs.\n", "new chi^2 30749 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 27537 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21955 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21656 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.17s, Chi**2: 20228 for 2022 obs., Lambda: 1, Delta: 0.00872\n", "initial chi^2 20228 on 2022 obs.\n", "new chi^2 21609 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.10s, Chi**2: 20079 for 2022 obs., Lambda: 1, Delta: 0.0074\n", "initial chi^2 20079 on 2022 obs.\n", "new chi^2 21563 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.10s, Chi**2: 19948 for 2022 obs., Lambda: 1, Delta: 0.00649\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 3.2188e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 98917 for 4001 obs., Lambda: 0.001, Delta: 0.693\n", "initial chi^2 98951 on 4001 obs.\n", " Cycle: 1, Time: 0.24s, Chi**2: 30326 for 4001 obs., Lambda: 0.001, Delta: 0.694\n", "initial chi^2 30315 on 4001 obs.\n", " Cycle: 2, Time: 0.21s, Chi**2: 21921 for 4001 obs., Lambda: 0.001, Delta: 0.277\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_66.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:10,367] Finished trial#66 resulted in value: 9.718154500337853. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.2957e+05 on 1571 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.778e+05 for 1571 obs., Lambda: 0.001, Delta: 0.809\n", "initial chi^2 1.778e+05 on 1571 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7779e+05 for 1571 obs., Lambda: 0.001, Delta: 9.14e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 7.8823e+05 on 1571 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.7945e+05 for 1571 obs., Lambda: 0.001, Delta: 0.772\n", "initial chi^2 1.7945e+05 on 1571 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7564e+05 for 1571 obs., Lambda: 0.001, Delta: 0.0213\n", "initial chi^2 1.7564e+05 on 1571 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 1.7471e+05 for 1571 obs., Lambda: 0.001, Delta: 0.00527\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.7471e+05 on 1571 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.59e+05 for 1571 obs., Lambda: 0.001, Delta: 0.0899\n", "initial chi^2 1.5899e+05 on 1571 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.3471e+05 for 1571 obs., Lambda: 0.001, Delta: 0.153\n", "initial chi^2 1.3471e+05 on 1571 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.1131e+05 for 1571 obs., Lambda: 0.001, Delta: 0.174\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.1132e+05 on 1571 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 91327 for 1571 obs., Lambda: 0.001, Delta: 0.18\n", "initial chi^2 91338 on 1571 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 81241 for 1571 obs., Lambda: 0.001, Delta: 0.111\n", "initial chi^2 81257 on 1571 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 78438 for 1571 obs., Lambda: 0.001, Delta: 0.0347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 78455 on 1571 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 72308 for 1571 obs., Lambda: 0.001, Delta: 0.0783\n", "initial chi^2 72308 on 1571 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 59123 for 1571 obs., Lambda: 0.001, Delta: 0.182\n", "initial chi^2 59119 on 1571 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 58465 for 1571 obs., Lambda: 0.001, Delta: 0.0111\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 58466 on 1571 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32494 for 1571 obs., Lambda: 0.001, Delta: 0.444\n", "initial chi^2 32499 on 1571 obs.\n", "new chi^2 39262 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 38852 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 36162 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.13s, Chi**2: 32352 for 1571 obs., Lambda: 0.01, Delta: 0.00454\n", "initial chi^2 32345 on 1571 obs.\n", "new chi^2 38555 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 33690 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 32527 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 32368 for 1571 obs., Lambda: 1, Delta: -0.000714\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 32368 on 1571 obs.\n", "new chi^2 34620 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32864 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.12s, Chi**2: 30981 for 1571 obs., Lambda: 0.01, Delta: 0.0428\n", "initial chi^2 30979 on 1571 obs.\n", "new chi^2 32312 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 31054 on 1571 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.12s, Chi**2: 31063 for 1571 obs., Lambda: 0.1, Delta: -0.0027\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 9.6165e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.23s, Chi**2: 2.6536e+05 for 4001 obs., Lambda: 0.001, Delta: 0.724\n", "initial chi^2 2.6536e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 73731 for 4001 obs., Lambda: 0.001, Delta: 0.722\n", "initial chi^2 73913 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 47671 for 4001 obs., Lambda: 0.001, Delta: 0.355\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_67.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:14,141] Finished trial#67 resulted in value: 14.329282222364151. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.137e+06 on 2008 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9607e+05 for 2008 obs., Lambda: 0.001, Delta: 0.828\n", "initial chi^2 1.9607e+05 on 2008 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9607e+05 for 2008 obs., Lambda: 0.001, Delta: 9.77e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 9.6222e+05 on 2008 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9886e+05 for 2008 obs., Lambda: 0.001, Delta: 0.793\n", "initial chi^2 1.9886e+05 on 2008 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9535e+05 for 2008 obs., Lambda: 0.001, Delta: 0.0177\n", "initial chi^2 1.9535e+05 on 2008 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9424e+05 for 2008 obs., Lambda: 0.001, Delta: 0.00568\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.9424e+05 on 2008 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7027e+05 for 2008 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7028e+05 on 2008 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2781e+05 for 2008 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.2782e+05 on 2008 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 82656 for 2008 obs., Lambda: 0.001, Delta: 0.353\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 82658 on 2008 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 56605 for 2008 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 56602 on 2008 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 43764 for 2008 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 43760 on 2008 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38114 for 2008 obs., Lambda: 0.001, Delta: 0.129\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 38111 on 2008 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32634 for 2008 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32632 on 2008 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31530 for 2008 obs., Lambda: 0.001, Delta: 0.0338\n", "initial chi^2 31529 on 2008 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31032 for 2008 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 31031 on 2008 obs.\n", "new chi^2 68123 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 30273 for 2008 obs., Lambda: 0.001, Delta: 0.0244\n", "initial chi^2 30271 on 2008 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6644.3 for 2008 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6644.3 on 2008 obs.\n", "new chi^2 7451.8 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7401.3 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7207.1 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4905.6 for 2008 obs., Lambda: 0.01, Delta: 0.262\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 4905.6 on 2008 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 4824.8 for 2008 obs., Lambda: 0.001, Delta: 0.0165\n", "initial chi^2 4824.8 on 2008 obs.\n", "new chi^2 4999.1 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4994.6 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5465.6 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6282.8 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5289.5 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5319.7 on 2008 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5319.7.4 stuck > chisq0 4824.77.4\n", " Cycle: 1, Time: 0.23s, Chi**2: 5319.7 for 2008 obs., Lambda: 100, Delta: -0.103\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 41201 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 17380 for 4001 obs., Lambda: 0.001, Delta: 0.578\n", "initial chi^2 17379 on 4001 obs.\n", "new chi^2 18870 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18865 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18764 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18637 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18852 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 17271 for 4001 obs., Lambda: 1, Delta: 0.00621\n", "initial chi^2 17271 on 4001 obs.\n", "new chi^2 18826 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17924 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17924.4.4 stuck > chisq0 17271.4.4\n", " Cycle: 2, Time: 0.20s, Chi**2: 17924 for 4001 obs., Lambda: 100, Delta: -0.0378\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_68.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:18,843] Finished trial#68 resulted in value: 8.625005965981808. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.0316e+05 on 1627 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.5416e+05 for 1627 obs., Lambda: 0.001, Delta: 0.829\n", "initial chi^2 1.5416e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5416e+05 for 1627 obs., Lambda: 0.001, Delta: 1.13e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 7.6994e+05 on 1627 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 7.5798e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0155\n", "initial chi^2 7.5798e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 7.5798e+05 for 1627 obs., Lambda: 0.001, Delta: 1.39e-07\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.5798e+05 on 1627 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 7.392e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0248\n", "initial chi^2 7.392e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 7.1032e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0391\n", "initial chi^2 7.1032e+05 on 1627 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 6.7693e+05 for 1627 obs., Lambda: 0.001, Delta: 0.047\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 6.7693e+05 on 1627 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 6.4076e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0534\n", "initial chi^2 6.4076e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6.1462e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0408\n", "initial chi^2 6.1462e+05 on 1627 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 5.9503e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0319\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 5.9503e+05 on 1627 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 5.823e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0214\n", "initial chi^2 5.823e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5.763e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0103\n", "initial chi^2 5.763e+05 on 1627 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 5.7372e+05 for 1627 obs., Lambda: 0.001, Delta: 0.00448\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 5.7372e+05 on 1627 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 4.6644e+05 for 1627 obs., Lambda: 0.001, Delta: 0.187\n", "initial chi^2 4.6644e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4.5028e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0346\n", "initial chi^2 4.5027e+05 on 1627 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 4.4422e+05 for 1627 obs., Lambda: 0.001, Delta: 0.0134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 4.4421e+05 on 1627 obs.\n", "new chi^2 5.7031e+05 on 1627 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.18s, Chi**2: 3.7933e+05 for 1627 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 3.7925e+05 on 1627 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 3.1135e+05 for 1627 obs., Lambda: 0.001, Delta: 0.179\n", "initial chi^2 3.1136e+05 on 1627 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 2.802e+05 for 1627 obs., Lambda: 0.001, Delta: 0.1\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 6.4967e+06 on 4001 obs.\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:811: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT)*len(TwinLaw),axis=1).T\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ " Cycle: 0, Time: 0.34s, Chi**2: 1.6966e+06 for 4001 obs., Lambda: 0.001, Delta: 0.739\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:923: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT),axis=1).T\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "initial chi^2 1.6966e+06 on 4001 obs.\n", "new chi^2 4.8198e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.0075e+07 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5.6384e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0527e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.8208e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.7746e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.7746e+06.4 stuck > chisq0 1.69659e+06.4\n", " Cycle: 1, Time: 0.93s, Chi**2: 1.7746e+06 for 4001 obs., Lambda: 100, Delta: -0.046\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_69.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:23,851] Finished trial#69 resulted in value: 1000000000.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.9887e+05 on 1839 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.6342e+05 for 1839 obs., Lambda: 0.001, Delta: 0.836\n", "initial chi^2 1.6342e+05 on 1839 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.6341e+05 for 1839 obs., Lambda: 0.001, Delta: 1.1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_70.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:25,702] Finished trial#70 resulted in value: 40.188336905250225. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0761e+06 on 1850 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9479e+05 for 1850 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.9479e+05 on 1850 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9478e+05 for 1850 obs., Lambda: 0.001, Delta: 9e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 8.9167e+05 on 1850 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.002e+05 for 1850 obs., Lambda: 0.001, Delta: 0.775\n", "initial chi^2 2.002e+05 on 1850 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9496e+05 for 1850 obs., Lambda: 0.001, Delta: 0.0262\n", "initial chi^2 1.9496e+05 on 1850 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9337e+05 for 1850 obs., Lambda: 0.001, Delta: 0.00816\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9337e+05 on 1850 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6977e+05 for 1850 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6978e+05 on 1850 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2825e+05 for 1850 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2827e+05 on 1850 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 82811 for 1850 obs., Lambda: 0.001, Delta: 0.354\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 82815 on 1850 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 55865 for 1850 obs., Lambda: 0.001, Delta: 0.325\n", "initial chi^2 55863 on 1850 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 42974 for 1850 obs., Lambda: 0.001, Delta: 0.231\n", "initial chi^2 42971 on 1850 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37465 for 1850 obs., Lambda: 0.001, Delta: 0.128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 37463 on 1850 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32275 for 1850 obs., Lambda: 0.001, Delta: 0.138\n", "initial chi^2 32273 on 1850 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31263 for 1850 obs., Lambda: 0.001, Delta: 0.0313\n", "initial chi^2 31263 on 1850 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 30801 for 1850 obs., Lambda: 0.001, Delta: 0.0148\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 30801 on 1850 obs.\n", "new chi^2 65663 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29070 for 1850 obs., Lambda: 0.001, Delta: 0.0562\n", "initial chi^2 29068 on 1850 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6285.2 for 1850 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 6285.3 on 1850 obs.\n", "new chi^2 7115.9 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7082.8 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6886.8 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4663.5 for 1850 obs., Lambda: 0.01, Delta: 0.258\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 4663.4 on 1850 obs.\n", "new chi^2 5085.9 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5940.7 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5662.3 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.18s, Chi**2: 4339.6 for 1850 obs., Lambda: 0.1, Delta: 0.0694\n", "initial chi^2 4339.7 on 1850 obs.\n", "new chi^2 5621.9 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5555.3 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4322.4 for 1850 obs., Lambda: 1, Delta: 0.00398\n", "initial chi^2 4322.4 on 1850 obs.\n", "new chi^2 5546.4 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4782.9 on 1850 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4782.92.4 stuck > chisq0 4322.41.4\n", " Cycle: 2, Time: 0.15s, Chi**2: 4782.9 for 1850 obs., Lambda: 100, Delta: -0.107\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 38182 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16896 for 4001 obs., Lambda: 0.001, Delta: 0.557\n", "initial chi^2 16897 on 4001 obs.\n", "new chi^2 18748 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18748 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18745 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18637 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17477 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 16835 for 4001 obs., Lambda: 1, Delta: 0.00366\n", "initial chi^2 16835 on 4001 obs.\n", "new chi^2 17478 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16800 for 4001 obs., Lambda: 1, Delta: 0.00211\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_71.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:30,527] Finished trial#71 resulted in value: 8.506447751917872. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0515e+06 on 1791 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9475e+05 for 1791 obs., Lambda: 0.001, Delta: 0.815\n", "initial chi^2 1.9475e+05 on 1791 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9475e+05 for 1791 obs., Lambda: 0.001, Delta: 8.75e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 8.7965e+05 on 1791 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9245e+05 for 1791 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 1.9245e+05 on 1791 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.8996e+05 for 1791 obs., Lambda: 0.001, Delta: 0.0129\n", "initial chi^2 1.8996e+05 on 1791 obs.\n", "new chi^2 1.9027e+05 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.9027e+05 for 1791 obs., Lambda: 0.001, Delta: -0.00161\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 1.9027e+05 on 1791 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6752e+05 for 1791 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.6753e+05 on 1791 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2547e+05 for 1791 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.2549e+05 on 1791 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 79760 for 1791 obs., Lambda: 0.001, Delta: 0.364\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 79762 on 1791 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 54253 for 1791 obs., Lambda: 0.001, Delta: 0.32\n", "initial chi^2 54251 on 1791 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 41877 for 1791 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 41873 on 1791 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 36756 for 1791 obs., Lambda: 0.001, Delta: 0.122\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 36753 on 1791 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 31827 for 1791 obs., Lambda: 0.001, Delta: 0.134\n", "initial chi^2 31826 on 1791 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 30971 for 1791 obs., Lambda: 0.001, Delta: 0.0268\n", "initial chi^2 30971 on 1791 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 30576 for 1791 obs., Lambda: 0.001, Delta: 0.0127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 30576 on 1791 obs.\n", "new chi^2 80646 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 36891 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.18s, Chi**2: 10243 for 1791 obs., Lambda: 0.01, Delta: 0.665\n", "initial chi^2 10244 on 1791 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5338 for 1791 obs., Lambda: 0.01, Delta: 0.479\n", "initial chi^2 5338.2 on 1791 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 4993.1 for 1791 obs., Lambda: 0.01, Delta: 0.0646\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 4993.6 on 1791 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4812.8 for 1791 obs., Lambda: 0.001, Delta: 0.0362\n", "initial chi^2 4812.9 on 1791 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 4798.9 for 1791 obs., Lambda: 0.001, Delta: 0.00289\n", "initial chi^2 4799 on 1791 obs.\n", "new chi^2 6463.8 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6462.6 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6453.7 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6178 on 1791 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 4778.6 for 1791 obs., Lambda: 0.01, Delta: 0.00425\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 64199 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 28763 for 4001 obs., Lambda: 0.001, Delta: 0.552\n", "initial chi^2 28758 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 21336 for 4001 obs., Lambda: 0.001, Delta: 0.258\n", "initial chi^2 21332 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19887 for 4001 obs., Lambda: 0.001, Delta: 0.0677\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_72.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:35,273] Finished trial#72 resulted in value: 9.255272094962372. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1422e+06 on 2016 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9601e+05 for 2016 obs., Lambda: 0.001, Delta: 0.828\n", "initial chi^2 1.9601e+05 on 2016 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9601e+05 for 2016 obs., Lambda: 0.001, Delta: 9.8e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 9.7043e+05 on 2016 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9884e+05 for 2016 obs., Lambda: 0.001, Delta: 0.795\n", "initial chi^2 1.9884e+05 on 2016 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9567e+05 for 2016 obs., Lambda: 0.001, Delta: 0.016\n", "initial chi^2 1.9567e+05 on 2016 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9465e+05 for 2016 obs., Lambda: 0.001, Delta: 0.00522\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9465e+05 on 2016 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7068e+05 for 2016 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7069e+05 on 2016 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2814e+05 for 2016 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.2815e+05 on 2016 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 82927 for 2016 obs., Lambda: 0.001, Delta: 0.353\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 82929 on 2016 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56846 for 2016 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 56843 on 2016 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43969 for 2016 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 43965 on 2016 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38262 for 2016 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 38259 on 2016 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32750 for 2016 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32749 on 2016 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31646 for 2016 obs., Lambda: 0.001, Delta: 0.0337\n", "initial chi^2 31646 on 2016 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31147 for 2016 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 31147 on 2016 obs.\n", "new chi^2 68835 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 30523 for 2016 obs., Lambda: 0.001, Delta: 0.02\n", "initial chi^2 30521 on 2016 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6677.3 for 2016 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6677.2 on 2016 obs.\n", "new chi^2 9188.7 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9165 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7902.5 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4924.5 for 2016 obs., Lambda: 0.01, Delta: 0.262\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 4924.4 on 2016 obs.\n", "new chi^2 5326.3 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6233 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5957.5 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5085.3 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.24s, Chi**2: 4818.2 for 2016 obs., Lambda: 1, Delta: 0.0216\n", "initial chi^2 4818.2 on 2016 obs.\n", "new chi^2 5065.5 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4748.4 for 2016 obs., Lambda: 1, Delta: 0.0145\n", "initial chi^2 4748.4 on 2016 obs.\n", "new chi^2 5050.5 on 2016 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4700.2 for 2016 obs., Lambda: 1, Delta: 0.0102\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 37002 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16819 for 4001 obs., Lambda: 0.001, Delta: 0.545\n", "initial chi^2 16819 on 4001 obs.\n", "new chi^2 18514 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18512 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18510 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18510 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.35s, Chi**2: 16627 for 4001 obs., Lambda: 0.1, Delta: 0.0114\n", "initial chi^2 16627 on 4001 obs.\n", "new chi^2 18419 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18536 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17355 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17355.4 stuck > chisq0 16627.4.4\n", " Cycle: 2, Time: 0.26s, Chi**2: 17355 for 4001 obs., Lambda: 100, Delta: -0.0438\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_73.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:40,164] Finished trial#73 resulted in value: 8.462684776572281. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.145e+06 on 2024 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9605e+05 for 2024 obs., Lambda: 0.001, Delta: 0.829\n", "initial chi^2 1.9605e+05 on 2024 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9605e+05 for 2024 obs., Lambda: 0.001, Delta: 9.86e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 9.7356e+05 on 2024 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9877e+05 for 2024 obs., Lambda: 0.001, Delta: 0.796\n", "initial chi^2 1.9877e+05 on 2024 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9555e+05 for 2024 obs., Lambda: 0.001, Delta: 0.0162\n", "initial chi^2 1.9555e+05 on 2024 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9452e+05 for 2024 obs., Lambda: 0.001, Delta: 0.00523\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9452e+05 on 2024 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.706e+05 for 2024 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.706e+05 on 2024 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2812e+05 for 2024 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.2813e+05 on 2024 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 82905 for 2024 obs., Lambda: 0.001, Delta: 0.353\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 82907 on 2024 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56797 for 2024 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 56794 on 2024 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43942 for 2024 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 43938 on 2024 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38279 for 2024 obs., Lambda: 0.001, Delta: 0.129\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 38276 on 2024 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32760 for 2024 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32759 on 2024 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31663 for 2024 obs., Lambda: 0.001, Delta: 0.0334\n", "initial chi^2 31663 on 2024 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31166 for 2024 obs., Lambda: 0.001, Delta: 0.0157\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 31166 on 2024 obs.\n", "new chi^2 68900 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 30568 for 2024 obs., Lambda: 0.001, Delta: 0.0192\n", "initial chi^2 30566 on 2024 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6691.3 for 2024 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6691.2 on 2024 obs.\n", "new chi^2 8118.8 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8095.2 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7235.9 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4930.1 for 2024 obs., Lambda: 0.01, Delta: 0.263\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 4930.1 on 2024 obs.\n", "new chi^2 5335.8 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6240.2 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5969.3 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.18s, Chi**2: 4629.3 for 2024 obs., Lambda: 0.1, Delta: 0.061\n", "initial chi^2 4629.4 on 2024 obs.\n", "new chi^2 5982.1 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5897.3 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5091.5 on 2024 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5091.48.4 stuck > chisq0 4629.38.4\n", " Cycle: 1, Time: 0.16s, Chi**2: 5091.5 for 2024 obs., Lambda: 100, Delta: -0.0998\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 37494 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16842 for 4001 obs., Lambda: 0.001, Delta: 0.551\n", "initial chi^2 16841 on 4001 obs.\n", "new chi^2 18525 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18524 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18519 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18424 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18606 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 16786 for 4001 obs., Lambda: 1, Delta: 0.00328\n", "initial chi^2 16786 on 4001 obs.\n", "new chi^2 18593 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16744 for 4001 obs., Lambda: 1, Delta: 0.00252\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_74.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:44,905] Finished trial#74 resulted in value: 8.49237425296357. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1538e+06 on 2044 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9607e+05 for 2044 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.9607e+05 on 2044 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9607e+05 for 2044 obs., Lambda: 0.001, Delta: 9.96e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 9.8193e+05 on 2044 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9914e+05 for 2044 obs., Lambda: 0.001, Delta: 0.797\n", "initial chi^2 1.9914e+05 on 2044 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9584e+05 for 2044 obs., Lambda: 0.001, Delta: 0.0165\n", "initial chi^2 1.9584e+05 on 2044 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9479e+05 for 2044 obs., Lambda: 0.001, Delta: 0.00535\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9479e+05 on 2044 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7086e+05 for 2044 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7087e+05 on 2044 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2842e+05 for 2044 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2844e+05 on 2044 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 83242 for 2044 obs., Lambda: 0.001, Delta: 0.352\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 83244 on 2044 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57064 for 2044 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 57062 on 2044 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44159 for 2044 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 44156 on 2044 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38447 for 2044 obs., Lambda: 0.001, Delta: 0.129\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 38444 on 2044 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32913 for 2044 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32911 on 2044 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31804 for 2044 obs., Lambda: 0.001, Delta: 0.0336\n", "initial chi^2 31804 on 2044 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31301 for 2044 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 31301 on 2044 obs.\n", "new chi^2 69183 on 2044 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 31784 on 2044 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.18s, Chi**2: 9280.3 for 2044 obs., Lambda: 0.01, Delta: 0.704\n", "initial chi^2 9281.2 on 2044 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6724.7 for 2044 obs., Lambda: 0.01, Delta: 0.275\n", "initial chi^2 6724.6 on 2044 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 6711.8 for 2044 obs., Lambda: 0.01, Delta: 0.0019\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 6711.4 on 2044 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6412 for 2044 obs., Lambda: 0.001, Delta: 0.0446\n", "initial chi^2 6412.3 on 2044 obs.\n", "new chi^2 7432.2 on 2044 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7422.2 on 2044 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7268.6 on 2044 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.17s, Chi**2: 6367.8 for 2044 obs., Lambda: 0.01, Delta: 0.00694\n", "initial chi^2 6367.8 on 2044 obs.\n", "new chi^2 7284.1 on 2044 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.12s, Chi**2: 6367.8 for 2044 obs., Lambda: 0.01, Delta: 1.83e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 63089 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 33434 for 4001 obs., Lambda: 0.001, Delta: 0.47\n", "initial chi^2 33429 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 20918 for 4001 obs., Lambda: 0.001, Delta: 0.374\n", "initial chi^2 20911 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 19418 for 4001 obs., Lambda: 0.001, Delta: 0.0714\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_75.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:49,507] Finished trial#75 resulted in value: 9.145604751484607. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0657e+06 on 1831 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.952e+05 for 1831 obs., Lambda: 0.001, Delta: 0.817\n", "initial chi^2 1.952e+05 on 1831 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.952e+05 for 1831 obs., Lambda: 0.001, Delta: 8.75e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 8.971e+05 on 1831 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9444e+05 for 1831 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 1.9444e+05 on 1831 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9171e+05 for 1831 obs., Lambda: 0.001, Delta: 0.014\n", "initial chi^2 1.9171e+05 on 1831 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.9133e+05 for 1831 obs., Lambda: 0.001, Delta: 0.00202\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 1.9133e+05 on 1831 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6792e+05 for 1831 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6793e+05 on 1831 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2584e+05 for 1831 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.2586e+05 on 1831 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 80743 for 1831 obs., Lambda: 0.001, Delta: 0.358\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 80745 on 1831 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 54944 for 1831 obs., Lambda: 0.001, Delta: 0.32\n", "initial chi^2 54942 on 1831 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 42384 for 1831 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 42381 on 1831 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37017 for 1831 obs., Lambda: 0.001, Delta: 0.127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 37014 on 1831 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 31851 for 1831 obs., Lambda: 0.001, Delta: 0.139\n", "initial chi^2 31850 on 1831 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 30885 for 1831 obs., Lambda: 0.001, Delta: 0.0303\n", "initial chi^2 30884 on 1831 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 30450 for 1831 obs., Lambda: 0.001, Delta: 0.014\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 30450 on 1831 obs.\n", "new chi^2 69327 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 31031 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.16s, Chi**2: 9169.3 for 1831 obs., Lambda: 0.01, Delta: 0.699\n", "initial chi^2 9170.2 on 1831 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5187.5 for 1831 obs., Lambda: 0.01, Delta: 0.434\n", "initial chi^2 5187.6 on 1831 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 4924.2 for 1831 obs., Lambda: 0.01, Delta: 0.0508\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 4924.5 on 1831 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 4739.9 for 1831 obs., Lambda: 0.001, Delta: 0.0375\n", "initial chi^2 4740 on 1831 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 4709.1 for 1831 obs., Lambda: 0.001, Delta: 0.0065\n", "initial chi^2 4709.2 on 1831 obs.\n", "new chi^2 6095.4 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6094.3 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6087.3 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5948.6 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4680.9 for 1831 obs., Lambda: 0.01, Delta: 0.00602\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 63456 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 28577 for 4001 obs., Lambda: 0.001, Delta: 0.55\n", "initial chi^2 28573 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21427 for 4001 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 21423 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 19948 for 4001 obs., Lambda: 0.001, Delta: 0.0689\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_76.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:53,839] Finished trial#76 resulted in value: 9.269275560132199. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.1324e+05 on 1545 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7777e+05 for 1545 obs., Lambda: 0.001, Delta: 0.805\n", "initial chi^2 1.7777e+05 on 1545 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7776e+05 for 1545 obs., Lambda: 0.001, Delta: 8.94e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 7.7998e+05 on 1545 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7814e+05 for 1545 obs., Lambda: 0.001, Delta: 0.772\n", "initial chi^2 1.7814e+05 on 1545 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.7521e+05 for 1545 obs., Lambda: 0.001, Delta: 0.0164\n", "initial chi^2 1.7521e+05 on 1545 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.7462e+05 for 1545 obs., Lambda: 0.001, Delta: 0.00339\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.7462e+05 on 1545 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.5915e+05 for 1545 obs., Lambda: 0.001, Delta: 0.0886\n", "initial chi^2 1.5914e+05 on 1545 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3506e+05 for 1545 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 1.3506e+05 on 1545 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.118e+05 for 1545 obs., Lambda: 0.001, Delta: 0.172\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.1181e+05 on 1545 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 91728 for 1545 obs., Lambda: 0.001, Delta: 0.18\n", "initial chi^2 91739 on 1545 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 81662 for 1545 obs., Lambda: 0.001, Delta: 0.11\n", "initial chi^2 81678 on 1545 obs.\n", " Cycle: 2, Time: 0.05s, Chi**2: 78769 for 1545 obs., Lambda: 0.001, Delta: 0.0356\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 78786 on 1545 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 72530 for 1545 obs., Lambda: 0.001, Delta: 0.0794\n", "initial chi^2 72531 on 1545 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 59510 for 1545 obs., Lambda: 0.001, Delta: 0.18\n", "initial chi^2 59506 on 1545 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 58804 for 1545 obs., Lambda: 0.001, Delta: 0.0118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 58805 on 1545 obs.\n", "new chi^2 2.5692e+05 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5106e+05 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8897e+05 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.58s, Chi**2: 37677 for 1545 obs., Lambda: 0.1, Delta: 0.359\n", "initial chi^2 37678 on 1545 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 20527 for 1545 obs., Lambda: 0.1, Delta: 0.455\n", "initial chi^2 20531 on 1545 obs.\n", "new chi^2 31537 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21801 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.11s, Chi**2: 20077 for 1545 obs., Lambda: 0.1, Delta: 0.0221\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 20077 on 1545 obs.\n", "new chi^2 29713 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 27315 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21045 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.13s, Chi**2: 19803 for 1545 obs., Lambda: 0.1, Delta: 0.0136\n", "initial chi^2 19803 on 1545 obs.\n", "new chi^2 21211 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.09s, Chi**2: 19740 for 1545 obs., Lambda: 0.1, Delta: 0.00315\n", "initial chi^2 19740 on 1545 obs.\n", "new chi^2 21328 on 1545 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.09s, Chi**2: 19750 for 1545 obs., Lambda: 0.1, Delta: -0.000544\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 2.8368e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 66800 for 4001 obs., Lambda: 0.001, Delta: 0.765\n", "initial chi^2 66910 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 30470 for 4001 obs., Lambda: 0.001, Delta: 0.545\n", "initial chi^2 30449 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 22567 for 4001 obs., Lambda: 0.001, Delta: 0.259\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_77.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:39:58,200] Finished trial#77 resulted in value: 9.858774418921143. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.3632e+05 on 1466 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.5164e+05 for 1466 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.5164e+05 on 1466 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.5163e+05 for 1466 obs., Lambda: 0.001, Delta: 2.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 7.0207e+05 on 1466 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.5107e+05 for 1466 obs., Lambda: 0.001, Delta: 0.785\n", "initial chi^2 1.5107e+05 on 1466 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.4904e+05 for 1466 obs., Lambda: 0.001, Delta: 0.0134\n", "initial chi^2 1.4904e+05 on 1466 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.4899e+05 for 1466 obs., Lambda: 0.001, Delta: 0.000371\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.4899e+05 on 1466 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.2983e+05 for 1466 obs., Lambda: 0.001, Delta: 0.129\n", "initial chi^2 1.2985e+05 on 1466 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 95617 for 1466 obs., Lambda: 0.001, Delta: 0.264\n", "initial chi^2 95654 on 1466 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 64464 for 1466 obs., Lambda: 0.001, Delta: 0.326\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 64485 on 1466 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 50933 for 1466 obs., Lambda: 0.001, Delta: 0.21\n", "initial chi^2 50943 on 1466 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 48460 for 1466 obs., Lambda: 0.001, Delta: 0.0487\n", "initial chi^2 48463 on 1466 obs.\n", "new chi^2 48892 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 48892 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 48889 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 48871 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.11s, Chi**2: 48736 for 1466 obs., Lambda: 0.01, Delta: -0.00564\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 48736 on 1466 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 45754 for 1466 obs., Lambda: 0.001, Delta: 0.0612\n", "initial chi^2 45755 on 1466 obs.\n", "new chi^2 47346 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 47340 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 47285 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 46917 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.15s, Chi**2: 46097 for 1466 obs., Lambda: 0.1, Delta: -0.00747\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 46097 on 1466 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 39889 for 1466 obs., Lambda: 0.001, Delta: 0.135\n", "initial chi^2 39912 on 1466 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 31273 for 1466 obs., Lambda: 0.001, Delta: 0.216\n", "initial chi^2 31271 on 1466 obs.\n", "new chi^2 58077 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 58049 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 57424 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 52079 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 32341 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.17s, Chi**2: 23751 for 1466 obs., Lambda: 0.1, Delta: 0.24\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 23748 on 1466 obs.\n", "new chi^2 67508 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 59948 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 31932 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.13s, Chi**2: 21695 for 1466 obs., Lambda: 0.1, Delta: 0.0865\n", "initial chi^2 21691 on 1466 obs.\n", "new chi^2 30983 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.09s, Chi**2: 21204 for 1466 obs., Lambda: 0.1, Delta: 0.0225\n", "initial chi^2 21201 on 1466 obs.\n", "new chi^2 30177 on 1466 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.09s, Chi**2: 21093 for 1466 obs., Lambda: 0.1, Delta: 0.0051\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 2.1871e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 1.4778e+05 for 4001 obs., Lambda: 0.001, Delta: 0.324\n", "initial chi^2 1.4778e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 1.4514e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0179\n", "initial chi^2 1.4514e+05 on 4001 obs.\n", "new chi^2 1.5443e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.5442e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.543e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.5312e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.33s, Chi**2: 1.457e+05 for 4001 obs., Lambda: 0.01, Delta: -0.00387\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_78.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:02,386] Finished trial#78 resulted in value: 25.051056689498846. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0939e+06 on 1919 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9569e+05 for 1919 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 1.9569e+05 on 1919 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9568e+05 for 1919 obs., Lambda: 0.001, Delta: 1.87e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9568e+05 on 1919 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9172e+05 for 1919 obs., Lambda: 0.001, Delta: 0.0202\n", "initial chi^2 1.9172e+05 on 1919 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9073e+05 for 1919 obs., Lambda: 0.001, Delta: 0.00518\n", "initial chi^2 1.9073e+05 on 1919 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9032e+05 for 1919 obs., Lambda: 0.001, Delta: 0.00213\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.9032e+05 on 1919 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6619e+05 for 1919 obs., Lambda: 0.001, Delta: 0.127\n", "initial chi^2 1.662e+05 on 1919 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2275e+05 for 1919 obs., Lambda: 0.001, Delta: 0.261\n", "initial chi^2 1.2277e+05 on 1919 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 76704 for 1919 obs., Lambda: 0.001, Delta: 0.375\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 76704 on 1919 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 51978 for 1919 obs., Lambda: 0.001, Delta: 0.322\n", "initial chi^2 51976 on 1919 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 40368 for 1919 obs., Lambda: 0.001, Delta: 0.223\n", "initial chi^2 40364 on 1919 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 35847 for 1919 obs., Lambda: 0.001, Delta: 0.112\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 35844 on 1919 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 30588 for 1919 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 30586 on 1919 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 29729 for 1919 obs., Lambda: 0.001, Delta: 0.028\n", "initial chi^2 29728 on 1919 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 29347 for 1919 obs., Lambda: 0.001, Delta: 0.0128\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 29347 on 1919 obs.\n", "new chi^2 71956 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 31694 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 9791.4 for 1919 obs., Lambda: 0.01, Delta: 0.666\n", "initial chi^2 9792.3 on 1919 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6023.3 for 1919 obs., Lambda: 0.01, Delta: 0.385\n", "initial chi^2 6023.4 on 1919 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 5534.5 for 1919 obs., Lambda: 0.01, Delta: 0.0812\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 5534.8 on 1919 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 5254.4 for 1919 obs., Lambda: 0.001, Delta: 0.0507\n", "initial chi^2 5254.5 on 1919 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 4968.6 for 1919 obs., Lambda: 0.001, Delta: 0.0544\n", "initial chi^2 4968.6 on 1919 obs.\n", "new chi^2 6439.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6490.8 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6516.6 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6273.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.27s, Chi**2: 4940.6 for 1919 obs., Lambda: 0.01, Delta: 0.00564\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 64846 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 28713 for 4001 obs., Lambda: 0.001, Delta: 0.557\n", "initial chi^2 28709 on 4001 obs.\n", " Cycle: 1, Time: 0.21s, Chi**2: 21528 for 4001 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 21524 on 4001 obs.\n", " Cycle: 2, Time: 0.22s, Chi**2: 19893 for 4001 obs., Lambda: 0.001, Delta: 0.0758\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_79.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:07,268] Finished trial#79 resulted in value: 9.256597943600687. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.4209e+05 on 1496 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 83398 for 1496 obs., Lambda: 0.001, Delta: 0.888\n", "initial chi^2 83398 on 1496 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 83397 for 1496 obs., Lambda: 0.001, Delta: 1.82e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 6.4154e+05 on 1496 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 87914 for 1496 obs., Lambda: 0.001, Delta: 0.863\n", "initial chi^2 87914 on 1496 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 84848 for 1496 obs., Lambda: 0.001, Delta: 0.0349\n", "initial chi^2 84848 on 1496 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 83723 for 1496 obs., Lambda: 0.001, Delta: 0.0133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 83723 on 1496 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 69834 for 1496 obs., Lambda: 0.001, Delta: 0.166\n", "initial chi^2 69842 on 1496 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 43159 for 1496 obs., Lambda: 0.001, Delta: 0.382\n", "initial chi^2 43172 on 1496 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 21668 for 1496 obs., Lambda: 0.001, Delta: 0.498\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 21667 on 1496 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 13661 for 1496 obs., Lambda: 0.001, Delta: 0.37\n", "initial chi^2 13663 on 1496 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 11105 for 1496 obs., Lambda: 0.001, Delta: 0.187\n", "initial chi^2 11106 on 1496 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 10011 for 1496 obs., Lambda: 0.001, Delta: 0.0985\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 10011 on 1496 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 8673.5 for 1496 obs., Lambda: 0.001, Delta: 0.134\n", "initial chi^2 8673.4 on 1496 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 8413.1 for 1496 obs., Lambda: 0.001, Delta: 0.03\n", "initial chi^2 8413 on 1496 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 8285.2 for 1496 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 8285.1 on 1496 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2805.1 for 1496 obs., Lambda: 0.001, Delta: 0.661\n", "initial chi^2 2805.1 on 1496 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2505.2 for 1496 obs., Lambda: 0.001, Delta: 0.107\n", "initial chi^2 2505.2 on 1496 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2505.7 for 1496 obs., Lambda: 0.001, Delta: -0.00019\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 2505.7 on 1496 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2264.4 for 1496 obs., Lambda: 0.001, Delta: 0.0963\n", "initial chi^2 2264.4 on 1496 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2258.3 for 1496 obs., Lambda: 0.001, Delta: 0.00269\n", "initial chi^2 2258.3 on 1496 obs.\n", "new chi^2 2267.9 on 1496 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 2267.7 on 1496 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.14s, Chi**2: 2267.1 for 1496 obs., Lambda: 0.001, Delta: -0.00393\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 81584 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 28611 for 4001 obs., Lambda: 0.001, Delta: 0.649\n", "initial chi^2 28615 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 21292 for 4001 obs., Lambda: 0.001, Delta: 0.256\n", "initial chi^2 21289 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 19835 for 4001 obs., Lambda: 0.001, Delta: 0.0683\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_80.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:11,409] Finished trial#80 resulted in value: 9.243132187259535. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1497e+06 on 2021 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9571e+05 for 2021 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.9571e+05 on 2021 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9571e+05 for 2021 obs., Lambda: 0.001, Delta: 9.75e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 9.7407e+05 on 2021 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.9757e+05 for 2021 obs., Lambda: 0.001, Delta: 0.797\n", "initial chi^2 1.9757e+05 on 2021 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9372e+05 for 2021 obs., Lambda: 0.001, Delta: 0.0195\n", "initial chi^2 1.9372e+05 on 2021 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9284e+05 for 2021 obs., Lambda: 0.001, Delta: 0.00456\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9284e+05 on 2021 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6925e+05 for 2021 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6926e+05 on 2021 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2721e+05 for 2021 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2723e+05 on 2021 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 82252 for 2021 obs., Lambda: 0.001, Delta: 0.354\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 82254 on 2021 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56140 for 2021 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 56138 on 2021 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 43360 for 2021 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 43356 on 2021 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37762 for 2021 obs., Lambda: 0.001, Delta: 0.129\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 37759 on 2021 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32490 for 2021 obs., Lambda: 0.001, Delta: 0.14\n", "initial chi^2 32488 on 2021 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31495 for 2021 obs., Lambda: 0.001, Delta: 0.0306\n", "initial chi^2 31494 on 2021 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31039 for 2021 obs., Lambda: 0.001, Delta: 0.0144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 31039 on 2021 obs.\n", "new chi^2 67341 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29789 for 2021 obs., Lambda: 0.001, Delta: 0.0403\n", "initial chi^2 29788 on 2021 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6601.6 for 2021 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6601.6 on 2021 obs.\n", "new chi^2 7468.6 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7442.6 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7212 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4933.3 for 2021 obs., Lambda: 0.01, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 4933.2 on 2021 obs.\n", "new chi^2 5363.6 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6259.3 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5984.2 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.18s, Chi**2: 4642.7 for 2021 obs., Lambda: 0.1, Delta: 0.0589\n", "initial chi^2 4642.7 on 2021 obs.\n", "new chi^2 5973.3 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5908.3 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4613.9 for 2021 obs., Lambda: 1, Delta: 0.00621\n", "initial chi^2 4613.9 on 2021 obs.\n", "new chi^2 5880.5 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5085.7 on 2021 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5085.71.4 stuck > chisq0 4613.91.4\n", " Cycle: 2, Time: 0.13s, Chi**2: 5085.7 for 2021 obs., Lambda: 100, Delta: -0.102\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 35690 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16921 for 4001 obs., Lambda: 0.001, Delta: 0.526\n", "initial chi^2 16921 on 4001 obs.\n", "new chi^2 18566 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18564 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18565 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18490 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18692 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16860 for 4001 obs., Lambda: 1, Delta: 0.00363\n", "initial chi^2 16860 on 4001 obs.\n", "new chi^2 18692 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.23s, Chi**2: 16819 for 4001 obs., Lambda: 1, Delta: 0.00243\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_81.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:16,186] Finished trial#81 resulted in value: 8.511269592738627. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1317e+06 on 1975 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9545e+05 for 1975 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.9545e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9545e+05 for 1975 obs., Lambda: 0.001, Delta: 9.6e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 9.5884e+05 on 1975 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9389e+05 for 1975 obs., Lambda: 0.001, Delta: 0.798\n", "initial chi^2 1.9389e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9182e+05 for 1975 obs., Lambda: 0.001, Delta: 0.0107\n", "initial chi^2 1.9182e+05 on 1975 obs.\n", "new chi^2 1.9244e+05 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.9244e+05 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.13s, Chi**2: 1.9243e+05 for 1975 obs., Lambda: 0.001, Delta: -0.00318\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 1.9243e+05 on 1975 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6977e+05 for 1975 obs., Lambda: 0.001, Delta: 0.118\n", "initial chi^2 1.6978e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2786e+05 for 1975 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2788e+05 on 1975 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 82217 for 1975 obs., Lambda: 0.001, Delta: 0.357\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 82219 on 1975 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56018 for 1975 obs., Lambda: 0.001, Delta: 0.319\n", "initial chi^2 56015 on 1975 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43161 for 1975 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43158 on 1975 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 37684 for 1975 obs., Lambda: 0.001, Delta: 0.127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 37681 on 1975 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32548 for 1975 obs., Lambda: 0.001, Delta: 0.136\n", "initial chi^2 32547 on 1975 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31627 for 1975 obs., Lambda: 0.001, Delta: 0.0283\n", "initial chi^2 31626 on 1975 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31198 for 1975 obs., Lambda: 0.001, Delta: 0.0135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 31198 on 1975 obs.\n", "new chi^2 77643 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34243 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.18s, Chi**2: 10040 for 1975 obs., Lambda: 0.01, Delta: 0.678\n", "initial chi^2 10040 on 1975 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5490.4 for 1975 obs., Lambda: 0.01, Delta: 0.453\n", "initial chi^2 5490.6 on 1975 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 5161.2 for 1975 obs., Lambda: 0.01, Delta: 0.06\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 5161.6 on 1975 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4987.4 for 1975 obs., Lambda: 0.001, Delta: 0.0337\n", "initial chi^2 4987.5 on 1975 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 4971.6 for 1975 obs., Lambda: 0.001, Delta: 0.00318\n", "initial chi^2 4971.7 on 1975 obs.\n", "new chi^2 6588.7 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6588 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6579.7 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6265.8 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4950.8 for 1975 obs., Lambda: 0.01, Delta: 0.0042\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 59135 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 28688 for 4001 obs., Lambda: 0.001, Delta: 0.515\n", "initial chi^2 28683 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 21341 for 4001 obs., Lambda: 0.001, Delta: 0.256\n", "initial chi^2 21337 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 19895 for 4001 obs., Lambda: 0.001, Delta: 0.0676\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_82.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:20,926] Finished trial#82 resulted in value: 9.257106084351275. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.103e+06 on 1921 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9565e+05 for 1921 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.9565e+05 on 1921 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9565e+05 for 1921 obs., Lambda: 0.001, Delta: 9.17e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 9.3027e+05 on 1921 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.939e+05 for 1921 obs., Lambda: 0.001, Delta: 0.792\n", "initial chi^2 1.939e+05 on 1921 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9174e+05 for 1921 obs., Lambda: 0.001, Delta: 0.0111\n", "initial chi^2 1.9174e+05 on 1921 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9185e+05 for 1921 obs., Lambda: 0.001, Delta: -0.000556\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9185e+05 on 1921 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6857e+05 for 1921 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.6858e+05 on 1921 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2624e+05 for 1921 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.2626e+05 on 1921 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 80664 for 1921 obs., Lambda: 0.001, Delta: 0.361\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 80667 on 1921 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 54853 for 1921 obs., Lambda: 0.001, Delta: 0.32\n", "initial chi^2 54851 on 1921 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 42404 for 1921 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 42400 on 1921 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37215 for 1921 obs., Lambda: 0.001, Delta: 0.122\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 37212 on 1921 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 31876 for 1921 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 31874 on 1921 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 30904 for 1921 obs., Lambda: 0.001, Delta: 0.0305\n", "initial chi^2 30903 on 1921 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30467 for 1921 obs., Lambda: 0.001, Delta: 0.0141\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 30467 on 1921 obs.\n", "new chi^2 72119 on 1921 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 33284 on 1921 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.14s, Chi**2: 9384.4 for 1921 obs., Lambda: 0.01, Delta: 0.692\n", "initial chi^2 9385.3 on 1921 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5259.2 for 1921 obs., Lambda: 0.01, Delta: 0.44\n", "initial chi^2 5259.3 on 1921 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 4996.1 for 1921 obs., Lambda: 0.01, Delta: 0.05\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 4996.5 on 1921 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4812.1 for 1921 obs., Lambda: 0.001, Delta: 0.0369\n", "initial chi^2 4812.2 on 1921 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 4781.1 for 1921 obs., Lambda: 0.001, Delta: 0.00648\n", "initial chi^2 4781.1 on 1921 obs.\n", "new chi^2 6178.1 on 1921 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6177.1 on 1921 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6169.8 on 1921 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6031 on 1921 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4753.7 for 1921 obs., Lambda: 0.01, Delta: 0.00574\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 61757 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 28705 for 4001 obs., Lambda: 0.001, Delta: 0.535\n", "initial chi^2 28701 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 21555 for 4001 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 21552 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 20131 for 4001 obs., Lambda: 0.001, Delta: 0.0659\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_83.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:25,348] Finished trial#83 resulted in value: 9.311864228257924. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0302e+06 on 1776 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.869e+05 for 1776 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.869e+05 on 1776 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.8688e+05 for 1776 obs., Lambda: 0.001, Delta: 0.000138\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 8.7385e+05 on 1776 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9009e+05 for 1776 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 1.9009e+05 on 1776 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8851e+05 for 1776 obs., Lambda: 0.001, Delta: 0.00833\n", "initial chi^2 1.8851e+05 on 1776 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.8779e+05 for 1776 obs., Lambda: 0.001, Delta: 0.0038\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 1.8779e+05 on 1776 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6828e+05 for 1776 obs., Lambda: 0.001, Delta: 0.104\n", "initial chi^2 1.6827e+05 on 1776 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3549e+05 for 1776 obs., Lambda: 0.001, Delta: 0.195\n", "initial chi^2 1.3548e+05 on 1776 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 95925 for 1776 obs., Lambda: 0.001, Delta: 0.292\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 99901 on 1776 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 70143 for 1776 obs., Lambda: 0.001, Delta: 0.298\n", "initial chi^2 70144 on 1776 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 55432 for 1776 obs., Lambda: 0.001, Delta: 0.21\n", "initial chi^2 55433 on 1776 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 52475 for 1776 obs., Lambda: 0.001, Delta: 0.0533\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 54130 on 1776 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 39379 for 1776 obs., Lambda: 0.001, Delta: 0.273\n", "initial chi^2 39380 on 1776 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 34513 for 1776 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 34512 on 1776 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 32394 for 1776 obs., Lambda: 0.001, Delta: 0.0614\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 33225 on 1776 obs.\n", "new chi^2 1.2039e+05 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 79992 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.18s, Chi**2: 17030 for 1776 obs., Lambda: 0.01, Delta: 0.487\n", "initial chi^2 17030 on 1776 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 8258.2 for 1776 obs., Lambda: 0.01, Delta: 0.515\n", "initial chi^2 8258 on 1776 obs.\n", "new chi^2 9193.8 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8378.3 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.13s, Chi**2: 7475.8 for 1776 obs., Lambda: 0.01, Delta: 0.0947\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 7475.7 on 1776 obs.\n", "new chi^2 8454.2 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7965.3 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.13s, Chi**2: 7309.4 for 1776 obs., Lambda: 0.01, Delta: 0.0222\n", "initial chi^2 7309.5 on 1776 obs.\n", "new chi^2 8103.6 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7383.3 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.13s, Chi**2: 7274.5 for 1776 obs., Lambda: 0.1, Delta: 0.00479\n", "initial chi^2 7274.5 on 1776 obs.\n", "new chi^2 7379.7 on 1776 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.11s, Chi**2: 7258.6 for 1776 obs., Lambda: 0.1, Delta: 0.00219\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 27 variables:\n", "initial chi^2 40406 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 19120 for 4001 obs., Lambda: 0.001, Delta: 0.527\n", "initial chi^2 19122 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18005 for 4001 obs., Lambda: 0.001, Delta: 0.0584\n", "initial chi^2 18003 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17805 for 4001 obs., Lambda: 0.001, Delta: 0.011\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_84.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:29,573] Finished trial#84 resulted in value: 8.757296674870261. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0361e+06 on 1792 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.8354e+05 for 1792 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.8354e+05 on 1792 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.8354e+05 for 1792 obs., Lambda: 0.001, Delta: 9.84e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 8.7823e+05 on 1792 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.888e+05 for 1792 obs., Lambda: 0.001, Delta: 0.785\n", "initial chi^2 1.888e+05 on 1792 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.8315e+05 for 1792 obs., Lambda: 0.001, Delta: 0.0299\n", "initial chi^2 1.8315e+05 on 1792 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.8131e+05 for 1792 obs., Lambda: 0.001, Delta: 0.0101\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.8131e+05 on 1792 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.636e+05 for 1792 obs., Lambda: 0.001, Delta: 0.0977\n", "initial chi^2 1.6359e+05 on 1792 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.3629e+05 for 1792 obs., Lambda: 0.001, Delta: 0.167\n", "initial chi^2 1.3628e+05 on 1792 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.0696e+05 for 1792 obs., Lambda: 0.001, Delta: 0.215\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.0696e+05 on 1792 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 84502 for 1792 obs., Lambda: 0.001, Delta: 0.21\n", "initial chi^2 84512 on 1792 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 74268 for 1792 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 74282 on 1792 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 74122 for 1792 obs., Lambda: 0.001, Delta: 0.00216\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 74143 on 1792 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 68000 for 1792 obs., Lambda: 0.001, Delta: 0.0828\n", "initial chi^2 68003 on 1792 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 61535 for 1792 obs., Lambda: 0.001, Delta: 0.0951\n", "initial chi^2 61533 on 1792 obs.\n", "new chi^2 62327 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 62310 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 62157 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.16s, Chi**2: 61059 for 1792 obs., Lambda: 0.001, Delta: 0.00769\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 61058 on 1792 obs.\n", "new chi^2 2.5713e+05 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5224e+05 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.921e+05 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.70s, Chi**2: 40671 for 1792 obs., Lambda: 0.1, Delta: 0.334\n", "initial chi^2 40672 on 1792 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 21778 for 1792 obs., Lambda: 0.1, Delta: 0.465\n", "initial chi^2 21780 on 1792 obs.\n", "new chi^2 29280 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 22118 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 20253 for 1792 obs., Lambda: 0.1, Delta: 0.0701\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 20253 on 1792 obs.\n", "new chi^2 30899 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 27488 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21948 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 21559 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 20072 for 1792 obs., Lambda: 1, Delta: 0.00893\n", "initial chi^2 20072 on 1792 obs.\n", "new chi^2 21509 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.10s, Chi**2: 19922 for 1792 obs., Lambda: 1, Delta: 0.00748\n", "initial chi^2 19922 on 1792 obs.\n", "new chi^2 21466 on 1792 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.10s, Chi**2: 19791 for 1792 obs., Lambda: 1, Delta: 0.00661\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 3.3346e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.22s, Chi**2: 99314 for 4001 obs., Lambda: 0.001, Delta: 0.702\n", "initial chi^2 99347 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 31058 for 4001 obs., Lambda: 0.001, Delta: 0.687\n", "initial chi^2 31046 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 21923 for 4001 obs., Lambda: 0.001, Delta: 0.294\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_85.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:34,488] Finished trial#85 resulted in value: 9.71864135563614. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 5.1115e+05 on 948 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 71171 for 948 obs., Lambda: 0.001, Delta: 0.861\n", "initial chi^2 71171 on 948 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 71170 for 948 obs., Lambda: 0.001, Delta: 2.25e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 4.2622e+05 on 948 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 75020 for 948 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 75020 on 948 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 73297 for 948 obs., Lambda: 0.001, Delta: 0.023\n", "initial chi^2 73297 on 948 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 72468 for 948 obs., Lambda: 0.001, Delta: 0.0113\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 72468 on 948 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 59539 for 948 obs., Lambda: 0.001, Delta: 0.178\n", "initial chi^2 59548 on 948 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 32803 for 948 obs., Lambda: 0.001, Delta: 0.449\n", "initial chi^2 32814 on 948 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 14691 for 948 obs., Lambda: 0.001, Delta: 0.552\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 14697 on 948 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 9864.4 for 948 obs., Lambda: 0.001, Delta: 0.329\n", "initial chi^2 9865 on 948 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 8191.2 for 948 obs., Lambda: 0.001, Delta: 0.17\n", "initial chi^2 8191.1 on 948 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 7388.1 for 948 obs., Lambda: 0.001, Delta: 0.098\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 7387.7 on 948 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 6504.8 for 948 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 6504.6 on 948 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6375.1 for 948 obs., Lambda: 0.001, Delta: 0.0199\n", "initial chi^2 6374.9 on 948 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 6307.2 for 948 obs., Lambda: 0.001, Delta: 0.0106\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 6307.1 on 948 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2512.3 for 948 obs., Lambda: 0.001, Delta: 0.602\n", "initial chi^2 2512.2 on 948 obs.\n", "new chi^2 2910.5 on 948 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 2786.2 on 948 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.12s, Chi**2: 2370.8 for 948 obs., Lambda: 0.001, Delta: 0.0563\n", "initial chi^2 2370.8 on 948 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 2308.1 for 948 obs., Lambda: 0.001, Delta: 0.0264\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 2308 on 948 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2155.5 for 948 obs., Lambda: 0.001, Delta: 0.0661\n", "initial chi^2 2155 on 948 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1692.8 for 948 obs., Lambda: 0.001, Delta: 0.214\n", "initial chi^2 1692.7 on 948 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1683.4 for 948 obs., Lambda: 0.001, Delta: 0.00549\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 1.245e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 30295 for 4001 obs., Lambda: 0.001, Delta: 0.757\n", "initial chi^2 30296 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 18509 for 4001 obs., Lambda: 0.001, Delta: 0.389\n", "initial chi^2 18508 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 18178 for 4001 obs., Lambda: 0.001, Delta: 0.0178\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_86.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:38,577] Finished trial#86 resulted in value: 8.848820831943302. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0517e+06 on 1987 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.5836e+05 for 1987 obs., Lambda: 0.001, Delta: 0.849\n", "initial chi^2 1.5836e+05 on 1987 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5835e+05 for 1987 obs., Lambda: 0.001, Delta: 3.99e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 9.0626e+05 on 1987 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6011e+05 for 1987 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.6011e+05 on 1987 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.5675e+05 for 1987 obs., Lambda: 0.001, Delta: 0.021\n", "initial chi^2 1.5675e+05 on 1987 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.5605e+05 for 1987 obs., Lambda: 0.001, Delta: 0.00443\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.5605e+05 on 1987 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.3445e+05 for 1987 obs., Lambda: 0.001, Delta: 0.138\n", "initial chi^2 1.3446e+05 on 1987 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 96013 for 1987 obs., Lambda: 0.001, Delta: 0.286\n", "initial chi^2 96035 on 1987 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 59927 for 1987 obs., Lambda: 0.001, Delta: 0.376\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 59919 on 1987 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 41310 for 1987 obs., Lambda: 0.001, Delta: 0.311\n", "initial chi^2 41309 on 1987 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31054 for 1987 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 31052 on 1987 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 26870 for 1987 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 26869 on 1987 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 24235 for 1987 obs., Lambda: 0.001, Delta: 0.098\n", "initial chi^2 24234 on 1987 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 23473 for 1987 obs., Lambda: 0.001, Delta: 0.0314\n", "initial chi^2 23473 on 1987 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 23098 for 1987 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 23098 on 1987 obs.\n", "new chi^2 34508 on 1987 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 23508 on 1987 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.14s, Chi**2: 7724.6 for 1987 obs., Lambda: 0.01, Delta: 0.666\n", "initial chi^2 7725 on 1987 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 4961.1 for 1987 obs., Lambda: 0.01, Delta: 0.358\n", "initial chi^2 4961.5 on 1987 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 4726.4 for 1987 obs., Lambda: 0.01, Delta: 0.0474\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 4727.1 on 1987 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4337.4 for 1987 obs., Lambda: 0.001, Delta: 0.0824\n", "initial chi^2 4337.4 on 1987 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4331.8 for 1987 obs., Lambda: 0.001, Delta: 0.00131\n", "initial chi^2 4332 on 1987 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 4316.6 for 1987 obs., Lambda: 0.001, Delta: 0.00356\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 73758 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 26272 for 4001 obs., Lambda: 0.001, Delta: 0.644\n", "initial chi^2 26266 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21663 for 4001 obs., Lambda: 0.001, Delta: 0.175\n", "initial chi^2 21660 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 20364 for 4001 obs., Lambda: 0.001, Delta: 0.0598\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_87.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:42,904] Finished trial#87 resulted in value: 9.365611444139466. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1022e+06 on 1931 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9583e+05 for 1931 obs., Lambda: 0.001, Delta: 0.822\n", "initial chi^2 1.9583e+05 on 1931 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9582e+05 for 1931 obs., Lambda: 0.001, Delta: 9.6e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 2.046e+05 on 1931 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9334e+05 for 1931 obs., Lambda: 0.001, Delta: 0.055\n", "initial chi^2 1.9334e+05 on 1931 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9312e+05 for 1931 obs., Lambda: 0.001, Delta: 0.00112\n", "initial chi^2 1.9312e+05 on 1931 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9297e+05 for 1931 obs., Lambda: 0.001, Delta: 0.00079\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9297e+05 on 1931 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.6945e+05 for 1931 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6945e+05 on 1931 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2736e+05 for 1931 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2738e+05 on 1931 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 82362 for 1931 obs., Lambda: 0.001, Delta: 0.353\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 82364 on 1931 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 56188 for 1931 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 56186 on 1931 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 43338 for 1931 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43335 on 1931 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 37660 for 1931 obs., Lambda: 0.001, Delta: 0.131\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 37658 on 1931 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 32284 for 1931 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32282 on 1931 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31276 for 1931 obs., Lambda: 0.001, Delta: 0.0312\n", "initial chi^2 31275 on 1931 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 30789 for 1931 obs., Lambda: 0.001, Delta: 0.0156\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 30788 on 1931 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6821.2 for 1931 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6821.3 on 1931 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5754.4 for 1931 obs., Lambda: 0.001, Delta: 0.156\n", "initial chi^2 5754.5 on 1931 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 5662.7 for 1931 obs., Lambda: 0.001, Delta: 0.0159\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5662.7 on 1931 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 5535 for 1931 obs., Lambda: 0.001, Delta: 0.0226\n", "initial chi^2 5534.9 on 1931 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5514.5 for 1931 obs., Lambda: 0.001, Delta: 0.0037\n", "initial chi^2 5514.5 on 1931 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 5494.5 for 1931 obs., Lambda: 0.001, Delta: 0.00362\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 6.2851e+07 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 36580 for 4001 obs., Lambda: 0.001, Delta: 0.999\n", "initial chi^2 36576 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 33885 for 4001 obs., Lambda: 0.001, Delta: 0.0736\n", "initial chi^2 33884 on 4001 obs.\n", "new chi^2 33960 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 33960 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.26s, Chi**2: 33960 for 4001 obs., Lambda: 0.001, Delta: -0.00226\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_88.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:47,580] Finished trial#88 resulted in value: 12.094362901888482. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2315e+06 on 2223 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9802e+05 for 2223 obs., Lambda: 0.001, Delta: 0.839\n", "initial chi^2 1.9802e+05 on 2223 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9802e+05 for 2223 obs., Lambda: 0.001, Delta: 1.81e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9985e+05 on 2223 obs.\n", "new chi^2 2.0117e+05 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.012e+05 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 2.0012e+05 for 2223 obs., Lambda: 0.01, Delta: -0.00138\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 2.0012e+05 on 2223 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.7671e+05 for 2223 obs., Lambda: 0.001, Delta: 0.117\n", "initial chi^2 1.7672e+05 on 2223 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.3353e+05 for 2223 obs., Lambda: 0.001, Delta: 0.244\n", "initial chi^2 1.3355e+05 on 2223 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 90075 for 2223 obs., Lambda: 0.001, Delta: 0.326\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 90077 on 2223 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 60653 for 2223 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 60649 on 2223 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 46605 for 2223 obs., Lambda: 0.001, Delta: 0.232\n", "initial chi^2 46601 on 2223 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 40860 for 2223 obs., Lambda: 0.001, Delta: 0.123\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 40856 on 2223 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 34022 for 2223 obs., Lambda: 0.001, Delta: 0.167\n", "initial chi^2 34021 on 2223 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 32896 for 2223 obs., Lambda: 0.001, Delta: 0.0331\n", "initial chi^2 32896 on 2223 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 32718 for 2223 obs., Lambda: 0.001, Delta: 0.00539\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 32717 on 2223 obs.\n", "new chi^2 71711 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.18s, Chi**2: 31915 for 2223 obs., Lambda: 0.001, Delta: 0.0245\n", "initial chi^2 31914 on 2223 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 7677 for 2223 obs., Lambda: 0.001, Delta: 0.759\n", "initial chi^2 7678.3 on 2223 obs.\n", "new chi^2 8322.6 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8324.7 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8127.2 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 5722 for 2223 obs., Lambda: 0.01, Delta: 0.255\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 5721.9 on 2223 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 5583.4 for 2223 obs., Lambda: 0.001, Delta: 0.0242\n", "initial chi^2 5583.5 on 2223 obs.\n", "new chi^2 5634.8 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 5639.2 on 2223 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.19s, Chi**2: 5598.3 for 2223 obs., Lambda: 0.001, Delta: -0.00265\n", "converged\n", "Found 8 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 33330 on 4001 obs.\n", " Cycle: 0, Time: 0.23s, Chi**2: 20834 for 4001 obs., Lambda: 0.001, Delta: 0.375\n", "initial chi^2 20831 on 4001 obs.\n", "new chi^2 22074 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 22088 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 21945 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21589 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.42s, Chi**2: 19633 for 4001 obs., Lambda: 0.1, Delta: 0.0575\n", "initial chi^2 19634 on 4001 obs.\n", "new chi^2 21238 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.24s, Chi**2: 19240 for 4001 obs., Lambda: 0.1, Delta: 0.02\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_89.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:52,847] Finished trial#89 resulted in value: 9.103524569987155. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1075e+06 on 1932 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9572e+05 for 1932 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.9572e+05 on 1932 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9572e+05 for 1932 obs., Lambda: 0.001, Delta: 9.26e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 9.3497e+05 on 1932 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9377e+05 for 1932 obs., Lambda: 0.001, Delta: 0.793\n", "initial chi^2 1.9377e+05 on 1932 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9198e+05 for 1932 obs., Lambda: 0.001, Delta: 0.00923\n", "initial chi^2 1.9198e+05 on 1932 obs.\n", "new chi^2 1.9223e+05 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.9223e+05 for 1932 obs., Lambda: 0.001, Delta: -0.00132\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9223e+05 on 1932 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6897e+05 for 1932 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.6897e+05 on 1932 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2665e+05 for 1932 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.2667e+05 on 1932 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 81086 for 1932 obs., Lambda: 0.001, Delta: 0.36\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 81088 on 1932 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 55155 for 1932 obs., Lambda: 0.001, Delta: 0.32\n", "initial chi^2 55153 on 1932 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 42612 for 1932 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 42608 on 1932 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37354 for 1932 obs., Lambda: 0.001, Delta: 0.123\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 37351 on 1932 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 31974 for 1932 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 31973 on 1932 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 30986 for 1932 obs., Lambda: 0.001, Delta: 0.0309\n", "initial chi^2 30986 on 1932 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30542 for 1932 obs., Lambda: 0.001, Delta: 0.0143\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 30542 on 1932 obs.\n", "new chi^2 71674 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32951 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.18s, Chi**2: 9369.5 for 1932 obs., Lambda: 0.01, Delta: 0.693\n", "initial chi^2 9370.4 on 1932 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5272 for 1932 obs., Lambda: 0.01, Delta: 0.437\n", "initial chi^2 5272.1 on 1932 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 5006.1 for 1932 obs., Lambda: 0.01, Delta: 0.0505\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 5006.4 on 1932 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 4824.5 for 1932 obs., Lambda: 0.001, Delta: 0.0363\n", "initial chi^2 4824.6 on 1932 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 4793.3 for 1932 obs., Lambda: 0.001, Delta: 0.00649\n", "initial chi^2 4793.4 on 1932 obs.\n", "new chi^2 6188.8 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6188 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6181.2 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6042.7 on 1932 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4765.8 for 1932 obs., Lambda: 0.01, Delta: 0.00574\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 61589 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 28698 for 4001 obs., Lambda: 0.001, Delta: 0.534\n", "initial chi^2 28694 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 21549 for 4001 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 21545 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 20127 for 4001 obs., Lambda: 0.001, Delta: 0.0658\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_90.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:40:57,247] Finished trial#90 resulted in value: 9.31083032911069. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.3666e+06 on 2535 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 2.0122e+05 for 2535 obs., Lambda: 0.001, Delta: 0.853\n", "initial chi^2 2.0122e+05 on 2535 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0122e+05 for 2535 obs., Lambda: 0.001, Delta: 1.23e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.1674e+06 on 2535 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 2.0521e+05 for 2535 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 2.0521e+05 on 2535 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0027e+05 for 2535 obs., Lambda: 0.001, Delta: 0.0241\n", "initial chi^2 2.0027e+05 on 2535 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.0014e+05 for 2535 obs., Lambda: 0.001, Delta: 0.000625\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 2.0014e+05 on 2535 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7481e+05 for 2535 obs., Lambda: 0.001, Delta: 0.127\n", "initial chi^2 1.7483e+05 on 2535 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3039e+05 for 2535 obs., Lambda: 0.001, Delta: 0.254\n", "initial chi^2 1.3041e+05 on 2535 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 87102 for 2535 obs., Lambda: 0.001, Delta: 0.332\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 87095 on 2535 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 61290 for 2535 obs., Lambda: 0.001, Delta: 0.296\n", "initial chi^2 61285 on 2535 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 47153 for 2535 obs., Lambda: 0.001, Delta: 0.231\n", "initial chi^2 47149 on 2535 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 40250 for 2535 obs., Lambda: 0.001, Delta: 0.146\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 40247 on 2535 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 34238 for 2535 obs., Lambda: 0.001, Delta: 0.149\n", "initial chi^2 34236 on 2535 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32989 for 2535 obs., Lambda: 0.001, Delta: 0.0364\n", "initial chi^2 32988 on 2535 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32424 for 2535 obs., Lambda: 0.001, Delta: 0.0171\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 32423 on 2535 obs.\n", "new chi^2 66648 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29228 for 2535 obs., Lambda: 0.001, Delta: 0.0986\n", "initial chi^2 29226 on 2535 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7250.7 for 2535 obs., Lambda: 0.001, Delta: 0.752\n", "initial chi^2 7250.6 on 2535 obs.\n", "new chi^2 8304.2 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8255.6 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7890.9 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 5601.1 for 2535 obs., Lambda: 0.01, Delta: 0.227\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 5601 on 2535 obs.\n", "new chi^2 6068.1 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6927.3 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6780 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6840.6 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6077.1 on 2535 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6077.13.4 stuck > chisq0 5600.96.4\n", " Cycle: 0, Time: 0.24s, Chi**2: 6077.1 for 2535 obs., Lambda: 100, Delta: -0.085\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 34362 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 17169 for 4001 obs., Lambda: 0.001, Delta: 0.5\n", "initial chi^2 17168 on 4001 obs.\n", "new chi^2 18880 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18881 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18784 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18793 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.34s, Chi**2: 16882 for 4001 obs., Lambda: 0.1, Delta: 0.0167\n", "initial chi^2 16883 on 4001 obs.\n", "new chi^2 18821 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18838 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.24s, Chi**2: 16884 for 4001 obs., Lambda: 1, Delta: -6.44e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_91.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:01,986] Finished trial#91 resulted in value: 8.527711952909273. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.4474e+06 on 2707 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 2.0201e+05 for 2707 obs., Lambda: 0.001, Delta: 0.86\n", "initial chi^2 2.0201e+05 on 2707 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0201e+05 for 2707 obs., Lambda: 0.001, Delta: 1.25e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.2391e+06 on 2707 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.1049e+05 for 2707 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 2.1049e+05 on 2707 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 2.0344e+05 for 2707 obs., Lambda: 0.001, Delta: 0.0335\n", "initial chi^2 2.0344e+05 on 2707 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.013e+05 for 2707 obs., Lambda: 0.001, Delta: 0.0105\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 2.013e+05 on 2707 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7502e+05 for 2707 obs., Lambda: 0.001, Delta: 0.131\n", "initial chi^2 1.7503e+05 on 2707 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3021e+05 for 2707 obs., Lambda: 0.001, Delta: 0.256\n", "initial chi^2 1.3024e+05 on 2707 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 86254 for 2707 obs., Lambda: 0.001, Delta: 0.338\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 86249 on 2707 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 60429 for 2707 obs., Lambda: 0.001, Delta: 0.299\n", "initial chi^2 60424 on 2707 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 46569 for 2707 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 46564 on 2707 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39932 for 2707 obs., Lambda: 0.001, Delta: 0.142\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 39928 on 2707 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 34046 for 2707 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 34045 on 2707 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32885 for 2707 obs., Lambda: 0.001, Delta: 0.0341\n", "initial chi^2 32884 on 2707 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 32361 for 2707 obs., Lambda: 0.001, Delta: 0.0159\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 32361 on 2707 obs.\n", "new chi^2 65961 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28993 for 2707 obs., Lambda: 0.001, Delta: 0.104\n", "initial chi^2 28991 on 2707 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7370.3 for 2707 obs., Lambda: 0.001, Delta: 0.746\n", "initial chi^2 7369.9 on 2707 obs.\n", "new chi^2 8462.3 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8416.9 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8053.6 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 7384.5 for 2707 obs., Lambda: 0.01, Delta: -0.00197\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 7384.1 on 2707 obs.\n", "new chi^2 8244.9 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8077.2 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7591 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 7805.2 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.29s, Chi**2: 7178.4 for 2707 obs., Lambda: 1, Delta: 0.0279\n", "initial chi^2 7178.4 on 2707 obs.\n", "new chi^2 7755.8 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 7040.9 for 2707 obs., Lambda: 1, Delta: 0.0192\n", "initial chi^2 7040.8 on 2707 obs.\n", "new chi^2 7717.2 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 7442.6 on 2707 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 7442.57.4 stuck > chisq0 7040.83.4\n", " Cycle: 2, Time: 0.17s, Chi**2: 7442.6 for 2707 obs., Lambda: 100, Delta: -0.0571\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 32730 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 19154 for 4001 obs., Lambda: 0.001, Delta: 0.415\n", "initial chi^2 19155 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18348 for 4001 obs., Lambda: 0.001, Delta: 0.0421\n", "initial chi^2 18345 on 4001 obs.\n", "new chi^2 18406 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 18406 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.26s, Chi**2: 18405 for 4001 obs., Lambda: 0.001, Delta: -0.00327\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_92.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:07,080] Finished trial#92 resulted in value: 8.90351693319241. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.7688e+06 on 2810 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 3.8653e+05 for 2810 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 3.8653e+05 on 2810 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 3.8652e+05 for 2810 obs., Lambda: 0.001, Delta: 7.09e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.4772e+06 on 2810 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 3.8009e+05 for 2810 obs., Lambda: 0.001, Delta: 0.743\n", "initial chi^2 3.8009e+05 on 2810 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 3.7559e+05 for 2810 obs., Lambda: 0.001, Delta: 0.0118\n", "initial chi^2 3.7559e+05 on 2810 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 3.7568e+05 for 2810 obs., Lambda: 0.001, Delta: -0.000219\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 3.7568e+05 on 2810 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3.421e+05 for 2810 obs., Lambda: 0.001, Delta: 0.0894\n", "initial chi^2 3.421e+05 on 2810 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.8358e+05 for 2810 obs., Lambda: 0.001, Delta: 0.171\n", "initial chi^2 2.836e+05 on 2810 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 2.1961e+05 for 2810 obs., Lambda: 0.001, Delta: 0.226\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 2.1963e+05 on 2810 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7106e+05 for 2810 obs., Lambda: 0.001, Delta: 0.221\n", "initial chi^2 1.7107e+05 on 2810 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.4461e+05 for 2810 obs., Lambda: 0.001, Delta: 0.155\n", "initial chi^2 1.4461e+05 on 2810 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.2904e+05 for 2810 obs., Lambda: 0.001, Delta: 0.108\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.2904e+05 on 2810 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.1478e+05 for 2810 obs., Lambda: 0.001, Delta: 0.11\n", "initial chi^2 1.1478e+05 on 2810 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.1204e+05 for 2810 obs., Lambda: 0.001, Delta: 0.0238\n", "initial chi^2 1.1204e+05 on 2810 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.1071e+05 for 2810 obs., Lambda: 0.001, Delta: 0.0119\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 1.1071e+05 on 2810 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 47115 for 2810 obs., Lambda: 0.001, Delta: 0.574\n", "initial chi^2 47121 on 2810 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 22078 for 2810 obs., Lambda: 0.001, Delta: 0.531\n", "initial chi^2 22082 on 2810 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 13577 for 2810 obs., Lambda: 0.001, Delta: 0.385\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 13578 on 2810 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 12102 for 2810 obs., Lambda: 0.001, Delta: 0.109\n", "initial chi^2 12101 on 2810 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 11833 for 2810 obs., Lambda: 0.001, Delta: 0.0222\n", "initial chi^2 11833 on 2810 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 11770 for 2810 obs., Lambda: 0.001, Delta: 0.00527\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 20181 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 17981 for 4001 obs., Lambda: 0.001, Delta: 0.109\n", "initial chi^2 17982 on 4001 obs.\n", "new chi^2 18006 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.24s, Chi**2: 18006 for 4001 obs., Lambda: 0.001, Delta: -0.00132\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_93.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:11,762] Finished trial#93 resulted in value: 8.806562463518267. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1202e+06 on 1957 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9247e+05 for 1957 obs., Lambda: 0.001, Delta: 0.828\n", "initial chi^2 1.9247e+05 on 1957 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9246e+05 for 1957 obs., Lambda: 0.001, Delta: 5.54e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 9.5597e+05 on 1957 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9418e+05 for 1957 obs., Lambda: 0.001, Delta: 0.797\n", "initial chi^2 1.9418e+05 on 1957 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9108e+05 for 1957 obs., Lambda: 0.001, Delta: 0.0159\n", "initial chi^2 1.9108e+05 on 1957 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9053e+05 for 1957 obs., Lambda: 0.001, Delta: 0.00291\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 1.9053e+05 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6793e+05 for 1957 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.6794e+05 on 1957 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2808e+05 for 1957 obs., Lambda: 0.001, Delta: 0.237\n", "initial chi^2 1.2809e+05 on 1957 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84960 for 1957 obs., Lambda: 0.001, Delta: 0.337\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 84055 on 1957 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 56895 for 1957 obs., Lambda: 0.001, Delta: 0.323\n", "initial chi^2 56894 on 1957 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 43778 for 1957 obs., Lambda: 0.001, Delta: 0.231\n", "initial chi^2 43775 on 1957 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38233 for 1957 obs., Lambda: 0.001, Delta: 0.127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 38230 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33032 for 1957 obs., Lambda: 0.001, Delta: 0.136\n", "initial chi^2 33030 on 1957 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32039 for 1957 obs., Lambda: 0.001, Delta: 0.03\n", "initial chi^2 32038 on 1957 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31591 for 1957 obs., Lambda: 0.001, Delta: 0.014\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 31591 on 1957 obs.\n", "new chi^2 56749 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 30167 for 1957 obs., Lambda: 0.001, Delta: 0.0451\n", "initial chi^2 30165 on 1957 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 8263 for 1957 obs., Lambda: 0.001, Delta: 0.726\n", "initial chi^2 8263.3 on 1957 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 7900.1 for 1957 obs., Lambda: 0.001, Delta: 0.044\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 7902.1 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 7123.7 for 1957 obs., Lambda: 0.001, Delta: 0.0985\n", "initial chi^2 7123.9 on 1957 obs.\n", "new chi^2 7504.5 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7494.5 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7427.9 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7236.9 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.19s, Chi**2: 7082.3 for 1957 obs., Lambda: 0.1, Delta: 0.00585\n", "initial chi^2 7082.2 on 1957 obs.\n", "new chi^2 7243.8 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.12s, Chi**2: 7075.4 for 1957 obs., Lambda: 0.1, Delta: 0.000967\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 28 variables:\n", "initial chi^2 43858 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 20073 for 4001 obs., Lambda: 0.001, Delta: 0.542\n", "initial chi^2 20071 on 4001 obs.\n", " Cycle: 1, Time: 0.21s, Chi**2: 17967 for 4001 obs., Lambda: 0.001, Delta: 0.105\n", "initial chi^2 17964 on 4001 obs.\n", " Cycle: 2, Time: 0.21s, Chi**2: 17664 for 4001 obs., Lambda: 0.001, Delta: 0.0167\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_94.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:16,242] Finished trial#94 resulted in value: 8.722650622214593. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.438e+06 on 2724 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 2.018e+05 for 2724 obs., Lambda: 0.001, Delta: 0.86\n", "initial chi^2 2.018e+05 on 2724 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.018e+05 for 2724 obs., Lambda: 0.001, Delta: 1.3e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 2.4044e+07 on 2724 obs.\n", "new chi^2 2.7802e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.247e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.221e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.7964e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.3444e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.34436e+19.4 stuck > chisq0 2.40436e+07.4\n", " Cycle: 0, Time: 0.23s, Chi**2: 1.3444e+19 for 2724 obs., Lambda: 100, Delta: -5.59e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.4044e+07 on 2724 obs.\n", "new chi^2 2.774e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.1919e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.2201e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.8008e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.3444e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.34439e+19.4 stuck > chisq0 2.40436e+07.4\n", " Cycle: 0, Time: 0.19s, Chi**2: 1.3444e+19 for 2724 obs., Lambda: 100, Delta: -5.59e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 2.4044e+07 on 2724 obs.\n", "new chi^2 2.774e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.1919e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.2201e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.8008e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.3444e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.34439e+19.4 stuck > chisq0 2.40436e+07.4\n", " Cycle: 0, Time: 0.23s, Chi**2: 1.3444e+19 for 2724 obs., Lambda: 100, Delta: -5.59e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 2.4044e+07 on 2724 obs.\n", "new chi^2 2.7671e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.2033e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.2206e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.8013e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.3444e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.34438e+19.4 stuck > chisq0 2.40436e+07.4\n", " Cycle: 0, Time: 0.22s, Chi**2: 1.3444e+19 for 2724 obs., Lambda: 100, Delta: -5.59e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 2.4044e+07 on 2724 obs.\n", "new chi^2 2.2882e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.6579e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.1971e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.7784e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.3444e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.34436e+19.4 stuck > chisq0 2.40436e+07.4\n", " Cycle: 0, Time: 0.29s, Chi**2: 1.3444e+19 for 2724 obs., Lambda: 100, Delta: -5.59e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 2.4044e+07 on 2724 obs.\n", "new chi^2 2.1405e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9.6993e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.2125e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5.834e+18 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.3443e+19 on 2724 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.34431e+19.4 stuck > chisq0 2.40436e+07.4\n", " Cycle: 0, Time: 0.36s, Chi**2: 1.3443e+19 for 2724 obs., Lambda: 100, Delta: -5.59e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 26 variables:\n", "initial chi^2 1.3214e+08 on 4001 obs.\n", "new chi^2 1.4451e+20 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 3.8714e+19 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 9.9658e+19 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 3.1571e+19 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 7.3448e+19 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 7.34482e+19.4 stuck > chisq0 1.32138e+08.4\n", " Cycle: 0, Time: 0.39s, Chi**2: 7.3448e+19 for 4001 obs., Lambda: 100, Delta: -5.56e+11\n", "converged\n", "Found 7 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_95.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:20,413] Finished trial#95 resulted in value: 100.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2257e+06 on 2208 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9856e+05 for 2208 obs., Lambda: 0.001, Delta: 0.838\n", "initial chi^2 1.9856e+05 on 2208 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.9856e+05 for 2208 obs., Lambda: 0.001, Delta: 1.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.0361e+06 on 2208 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.066e+05 for 2208 obs., Lambda: 0.001, Delta: 0.801\n", "initial chi^2 2.066e+05 on 2208 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.009e+05 for 2208 obs., Lambda: 0.001, Delta: 0.0276\n", "initial chi^2 2.009e+05 on 2208 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9893e+05 for 2208 obs., Lambda: 0.001, Delta: 0.00982\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9893e+05 on 2208 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.739e+05 for 2208 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.7391e+05 on 2208 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3051e+05 for 2208 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.3053e+05 on 2208 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85382 for 2208 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 85383 on 2208 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58758 for 2208 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 58755 on 2208 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45294 for 2208 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 45290 on 2208 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 39075 for 2208 obs., Lambda: 0.001, Delta: 0.137\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 39072 on 2208 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33399 for 2208 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33397 on 2208 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32288 for 2208 obs., Lambda: 0.001, Delta: 0.0332\n", "initial chi^2 32287 on 2208 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 31778 for 2208 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31778 on 2208 obs.\n", "new chi^2 59962 on 2208 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32304 on 2208 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.15s, Chi**2: 9521.3 for 2208 obs., Lambda: 0.01, Delta: 0.7\n", "initial chi^2 9522.3 on 2208 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5679.8 for 2208 obs., Lambda: 0.01, Delta: 0.404\n", "initial chi^2 5679.9 on 2208 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 5390.4 for 2208 obs., Lambda: 0.01, Delta: 0.051\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 5390.7 on 2208 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 5205.8 for 2208 obs., Lambda: 0.001, Delta: 0.0343\n", "initial chi^2 5206 on 2208 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5175.3 for 2208 obs., Lambda: 0.001, Delta: 0.00589\n", "initial chi^2 5175.4 on 2208 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 5155.7 for 2208 obs., Lambda: 0.001, Delta: 0.00381\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 58603 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 29339 for 4001 obs., Lambda: 0.001, Delta: 0.499\n", "initial chi^2 29334 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21924 for 4001 obs., Lambda: 0.001, Delta: 0.253\n", "initial chi^2 21920 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 20633 for 4001 obs., Lambda: 0.001, Delta: 0.0587\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_96.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:24,974] Finished trial#96 resulted in value: 9.427098934089468. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2618e+06 on 2312 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9888e+05 for 2312 obs., Lambda: 0.001, Delta: 0.842\n", "initial chi^2 1.9888e+05 on 2312 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9887e+05 for 2312 obs., Lambda: 0.001, Delta: 1.13e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.0762e+06 on 2312 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0153e+05 for 2312 obs., Lambda: 0.001, Delta: 0.813\n", "initial chi^2 2.0153e+05 on 2312 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9681e+05 for 2312 obs., Lambda: 0.001, Delta: 0.0234\n", "initial chi^2 1.9681e+05 on 2312 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.967e+05 for 2312 obs., Lambda: 0.001, Delta: 0.000566\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.967e+05 on 2312 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.729e+05 for 2312 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7291e+05 on 2312 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2977e+05 for 2312 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.2979e+05 on 2312 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 84621 for 2312 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 84622 on 2312 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 58549 for 2312 obs., Lambda: 0.001, Delta: 0.308\n", "initial chi^2 58546 on 2312 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 45259 for 2312 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45255 on 2312 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39201 for 2312 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 39198 on 2312 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33530 for 2312 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33529 on 2312 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32396 for 2312 obs., Lambda: 0.001, Delta: 0.0338\n", "initial chi^2 32395 on 2312 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 31875 for 2312 obs., Lambda: 0.001, Delta: 0.0161\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31875 on 2312 obs.\n", "new chi^2 61761 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.16s, Chi**2: 30144 for 2312 obs., Lambda: 0.001, Delta: 0.0543\n", "initial chi^2 30142 on 2312 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 7174.1 for 2312 obs., Lambda: 0.001, Delta: 0.762\n", "initial chi^2 7173.7 on 2312 obs.\n", "new chi^2 9921.9 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9906.7 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9834.9 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 6862 for 2312 obs., Lambda: 0.01, Delta: 0.0435\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 6861.5 on 2312 obs.\n", "new chi^2 7672.8 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7487.6 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6931.6 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 7120 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.27s, Chi**2: 6578.9 for 2312 obs., Lambda: 1, Delta: 0.0412\n", "initial chi^2 6578.8 on 2312 obs.\n", "new chi^2 7052.3 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6926.5 on 2312 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6926.46.4 stuck > chisq0 6578.81.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 6926.5 for 2312 obs., Lambda: 100, Delta: -0.0528\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 37997 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 17118 for 4001 obs., Lambda: 0.001, Delta: 0.549\n", "initial chi^2 17120 on 4001 obs.\n", "new chi^2 18728 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18726 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18728 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18756 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18920 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 17038 for 4001 obs., Lambda: 1, Delta: 0.00479\n", "initial chi^2 17038 on 4001 obs.\n", "new chi^2 18932 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16989 for 4001 obs., Lambda: 1, Delta: 0.0029\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_97.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:30,322] Finished trial#97 resulted in value: 8.554264934109895. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.4015e+06 on 2645 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.0168e+05 for 2645 obs., Lambda: 0.001, Delta: 0.856\n", "initial chi^2 2.0168e+05 on 2645 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0167e+05 for 2645 obs., Lambda: 0.001, Delta: 1.27e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 1.2053e+06 on 2645 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.1863e+06 for 2645 obs., Lambda: 0.001, Delta: 0.0158\n", "initial chi^2 1.1863e+06 on 2645 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.1863e+06 for 2645 obs., Lambda: 0.001, Delta: 6.58e-08\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1863e+06 on 2645 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.1629e+06 for 2645 obs., Lambda: 0.001, Delta: 0.0197\n", "initial chi^2 1.1629e+06 on 2645 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.1287e+06 for 2645 obs., Lambda: 0.001, Delta: 0.0294\n", "initial chi^2 1.1287e+06 on 2645 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.088e+06 for 2645 obs., Lambda: 0.001, Delta: 0.036\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.088e+06 on 2645 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.044e+06 for 2645 obs., Lambda: 0.001, Delta: 0.0405\n", "initial chi^2 1.044e+06 on 2645 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.0067e+06 for 2645 obs., Lambda: 0.001, Delta: 0.0357\n", "initial chi^2 1.0067e+06 on 2645 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 9.8113e+05 for 2645 obs., Lambda: 0.001, Delta: 0.0254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 9.8113e+05 on 2645 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 9.5345e+05 for 2645 obs., Lambda: 0.001, Delta: 0.0282\n", "initial chi^2 9.5345e+05 on 2645 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 9.4372e+05 for 2645 obs., Lambda: 0.001, Delta: 0.0102\n", "initial chi^2 9.4371e+05 on 2645 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 9.4003e+05 for 2645 obs., Lambda: 0.001, Delta: 0.0039\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.4002e+05 on 2645 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 8.1633e+05 for 2645 obs., Lambda: 0.001, Delta: 0.132\n", "initial chi^2 8.1633e+05 on 2645 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7.3684e+05 for 2645 obs., Lambda: 0.001, Delta: 0.0974\n", "initial chi^2 7.3683e+05 on 2645 obs.\n", "new chi^2 7.4134e+05 on 2645 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 7.4137e+05 on 2645 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7.4154e+05 on 2645 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7.4275e+05 on 2645 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.30s, Chi**2: 7.4124e+05 for 2645 obs., Lambda: 0.01, Delta: -0.00599\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 7.4124e+05 on 2645 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 6.5066e+05 for 2645 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 6.5066e+05 on 2645 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 3.7688e+05 for 2645 obs., Lambda: 0.001, Delta: 0.421\n", "initial chi^2 3.7688e+05 on 2645 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 2.9094e+05 for 2645 obs., Lambda: 0.001, Delta: 0.228\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.1662e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.41s, Chi**2: 9.378e+05 for 4001 obs., Lambda: 0.001, Delta: 0.196\n", "initial chi^2 9.5835e+05 on 4001 obs.\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:36: RuntimeWarning: invalid value encountered in arcsin\n", " asind = lambda x: 180.*np.arcsin(x)/np.pi\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "new chi^2 5.4795e+13 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6.1925e+08 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.0492e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.0434e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 9.9578e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "/opt/conda/GSASII/GSASIIstrMath.py:811: RuntimeWarning: overflow encountered in exp\n", " Tiso = np.repeat(np.where(biso<1.,np.exp(biso),1.0),len(SGT)*len(TwinLaw),axis=1).T\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "new chi^2 1.0008e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.00079e+06.4 stuck > chisq0 958346.4\n", " Cycle: 1, Time: 0.65s, Chi**2: 1.0008e+06 for 4001 obs., Lambda: 100, Delta: -0.0443\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_98.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:36,039] Finished trial#98 resulted in value: 1000000000.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.635e+06 on 3146 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 2.056e+05 for 3146 obs., Lambda: 0.001, Delta: 0.874\n", "initial chi^2 2.056e+05 on 3146 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 2.0559e+05 for 3146 obs., Lambda: 0.001, Delta: 1.78e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 1.3393e+06 on 3146 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 2.2158e+05 for 3146 obs., Lambda: 0.001, Delta: 0.835\n", "initial chi^2 2.2158e+05 on 3146 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 2.0857e+05 for 3146 obs., Lambda: 0.001, Delta: 0.0587\n", "initial chi^2 2.0857e+05 on 3146 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.0558e+05 for 3146 obs., Lambda: 0.001, Delta: 0.0144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.0558e+05 on 3146 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.7818e+05 for 3146 obs., Lambda: 0.001, Delta: 0.133\n", "initial chi^2 1.7819e+05 on 3146 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 1.3338e+05 for 3146 obs., Lambda: 0.001, Delta: 0.252\n", "initial chi^2 1.334e+05 on 3146 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 90514 for 3146 obs., Lambda: 0.001, Delta: 0.321\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 90506 on 3146 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 64100 for 3146 obs., Lambda: 0.001, Delta: 0.292\n", "initial chi^2 64094 on 3146 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 49285 for 3146 obs., Lambda: 0.001, Delta: 0.231\n", "initial chi^2 49280 on 3146 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 41925 for 3146 obs., Lambda: 0.001, Delta: 0.149\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 41921 on 3146 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 35740 for 3146 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 35738 on 3146 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 34487 for 3146 obs., Lambda: 0.001, Delta: 0.035\n", "initial chi^2 34487 on 3146 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 33935 for 3146 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 33935 on 3146 obs.\n", "new chi^2 68567 on 3146 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 36006 on 3146 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.23s, Chi**2: 11278 for 3146 obs., Lambda: 0.01, Delta: 0.668\n", "initial chi^2 11279 on 3146 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7032 for 3146 obs., Lambda: 0.01, Delta: 0.377\n", "initial chi^2 7032 on 3146 obs.\n", " Cycle: 2, Time: 0.14s, Chi**2: 6800.2 for 3146 obs., Lambda: 0.01, Delta: 0.033\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 6800.4 on 3146 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 6569.7 for 3146 obs., Lambda: 0.001, Delta: 0.0339\n", "initial chi^2 6569.9 on 3146 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6534.6 for 3146 obs., Lambda: 0.001, Delta: 0.00539\n", "initial chi^2 6534.7 on 3146 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 6528.6 for 3146 obs., Lambda: 0.001, Delta: 0.000923\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 50326 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 28436 for 4001 obs., Lambda: 0.001, Delta: 0.435\n", "initial chi^2 28433 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 22032 for 4001 obs., Lambda: 0.001, Delta: 0.225\n", "initial chi^2 22028 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19777 for 4001 obs., Lambda: 0.001, Delta: 0.102\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_99.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:41,170] Finished trial#99 resulted in value: 9.229663520411984. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 4.3448e+05 on 818 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58249 for 818 obs., Lambda: 0.001, Delta: 0.866\n", "initial chi^2 58249 on 818 obs.\n", " Cycle: 1, Time: 0.05s, Chi**2: 58248 for 818 obs., Lambda: 0.001, Delta: 1.67e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_100.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:43,073] Finished trial#100 resulted in value: 36.372731392670815. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2476e+06 on 2279 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9883e+05 for 2279 obs., Lambda: 0.001, Delta: 0.841\n", "initial chi^2 1.9883e+05 on 2279 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9883e+05 for 2279 obs., Lambda: 0.001, Delta: 1.11e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.0676e+06 on 2279 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 2.0046e+05 for 2279 obs., Lambda: 0.001, Delta: 0.812\n", "initial chi^2 2.0046e+05 on 2279 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9663e+05 for 2279 obs., Lambda: 0.001, Delta: 0.0191\n", "initial chi^2 1.9663e+05 on 2279 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.9676e+05 for 2279 obs., Lambda: 0.001, Delta: -0.000662\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.9676e+05 on 2279 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7305e+05 for 2279 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7306e+05 on 2279 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.3006e+05 for 2279 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.3008e+05 on 2279 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 84897 for 2279 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 84897 on 2279 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 58605 for 2279 obs., Lambda: 0.001, Delta: 0.31\n", "initial chi^2 58602 on 2279 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 45235 for 2279 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 45231 on 2279 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39167 for 2279 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 39163 on 2279 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 33456 for 2279 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 33455 on 2279 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32335 for 2279 obs., Lambda: 0.001, Delta: 0.0335\n", "initial chi^2 32335 on 2279 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31822 for 2279 obs., Lambda: 0.001, Delta: 0.0159\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 31822 on 2279 obs.\n", "new chi^2 61782 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 30033 for 2279 obs., Lambda: 0.001, Delta: 0.0562\n", "initial chi^2 30031 on 2279 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 7128.5 for 2279 obs., Lambda: 0.001, Delta: 0.763\n", "initial chi^2 7128.1 on 2279 obs.\n", "new chi^2 9936.3 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9921.7 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9842.4 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 6820.1 for 2279 obs., Lambda: 0.01, Delta: 0.0432\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 6819.7 on 2279 obs.\n", "new chi^2 7644.3 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7455.9 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6898.2 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 7084.8 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 6540.3 for 2279 obs., Lambda: 1, Delta: 0.041\n", "initial chi^2 6540.3 on 2279 obs.\n", "new chi^2 7020 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6888.5 on 2279 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6888.52.4 stuck > chisq0 6540.27.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 6888.5 for 2279 obs., Lambda: 100, Delta: -0.0532\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 38558 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 17713 for 4001 obs., Lambda: 0.001, Delta: 0.541\n", "initial chi^2 17714 on 4001 obs.\n", "new chi^2 18319 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18319 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18323 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18380 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18678 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 17632 for 4001 obs., Lambda: 1, Delta: 0.00463\n", "initial chi^2 17633 on 4001 obs.\n", "new chi^2 18676 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 17579 for 4001 obs., Lambda: 1, Delta: 0.00303\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_101.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:48,179] Finished trial#101 resulted in value: 8.70164158632796. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.912e+05 on 1676 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.8876e+05 for 1676 obs., Lambda: 0.001, Delta: 0.81\n", "initial chi^2 1.8876e+05 on 1676 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.8875e+05 for 1676 obs., Lambda: 0.001, Delta: 3.54e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 8.2538e+05 on 1676 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.906e+05 for 1676 obs., Lambda: 0.001, Delta: 0.769\n", "initial chi^2 1.906e+05 on 1676 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.8757e+05 for 1676 obs., Lambda: 0.001, Delta: 0.0159\n", "initial chi^2 1.8757e+05 on 1676 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.8658e+05 for 1676 obs., Lambda: 0.001, Delta: 0.0053\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 1.8658e+05 on 1676 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6536e+05 for 1676 obs., Lambda: 0.001, Delta: 0.114\n", "initial chi^2 1.6536e+05 on 1676 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2814e+05 for 1676 obs., Lambda: 0.001, Delta: 0.225\n", "initial chi^2 1.2814e+05 on 1676 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84226 for 1676 obs., Lambda: 0.001, Delta: 0.343\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 84229 on 1676 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 54876 for 1676 obs., Lambda: 0.001, Delta: 0.348\n", "initial chi^2 54877 on 1676 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 41094 for 1676 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 41092 on 1676 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 36458 for 1676 obs., Lambda: 0.001, Delta: 0.113\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 36457 on 1676 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 31203 for 1676 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 31202 on 1676 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 30392 for 1676 obs., Lambda: 0.001, Delta: 0.026\n", "initial chi^2 30391 on 1676 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 30081 for 1676 obs., Lambda: 0.001, Delta: 0.0102\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 30081 on 1676 obs.\n", "new chi^2 1.8102e+05 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.2352e+05 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 15819 for 1676 obs., Lambda: 0.01, Delta: 0.474\n", "initial chi^2 15818 on 1676 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6197.9 for 1676 obs., Lambda: 0.01, Delta: 0.608\n", "initial chi^2 6198.4 on 1676 obs.\n", "new chi^2 6511.7 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6372.4 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.13s, Chi**2: 5293.1 for 1676 obs., Lambda: 0.01, Delta: 0.146\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 5292 on 1676 obs.\n", "new chi^2 6107.1 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5939.4 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5380.9 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.15s, Chi**2: 5085.4 for 1676 obs., Lambda: 0.1, Delta: 0.039\n", "initial chi^2 5085.2 on 1676 obs.\n", "new chi^2 5393.7 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.11s, Chi**2: 5029.8 for 1676 obs., Lambda: 0.1, Delta: 0.0109\n", "initial chi^2 5029.7 on 1676 obs.\n", "new chi^2 5497.5 on 1676 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.11s, Chi**2: 5016.9 for 1676 obs., Lambda: 0.1, Delta: 0.00255\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 42075 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 19830 for 4001 obs., Lambda: 0.001, Delta: 0.529\n", "initial chi^2 19832 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18373 for 4001 obs., Lambda: 0.001, Delta: 0.0736\n", "initial chi^2 18372 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 18245 for 4001 obs., Lambda: 0.001, Delta: 0.0069\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_102.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:52,619] Finished trial#102 resulted in value: 8.864915438116427. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2774e+06 on 2317 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9666e+05 for 2317 obs., Lambda: 0.001, Delta: 0.846\n", "initial chi^2 1.9666e+05 on 2317 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9666e+05 for 2317 obs., Lambda: 0.001, Delta: 1.12e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.0899e+06 on 2317 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0166e+05 for 2317 obs., Lambda: 0.001, Delta: 0.815\n", "initial chi^2 2.0166e+05 on 2317 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9711e+05 for 2317 obs., Lambda: 0.001, Delta: 0.0225\n", "initial chi^2 1.9711e+05 on 2317 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9566e+05 for 2317 obs., Lambda: 0.001, Delta: 0.00736\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9566e+05 on 2317 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7164e+05 for 2317 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7165e+05 on 2317 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2922e+05 for 2317 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2923e+05 on 2317 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 84028 for 2317 obs., Lambda: 0.001, Delta: 0.35\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 84031 on 2317 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57743 for 2317 obs., Lambda: 0.001, Delta: 0.313\n", "initial chi^2 57740 on 2317 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44753 for 2317 obs., Lambda: 0.001, Delta: 0.225\n", "initial chi^2 44749 on 2317 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38968 for 2317 obs., Lambda: 0.001, Delta: 0.129\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 38966 on 2317 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33383 for 2317 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33382 on 2317 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32231 for 2317 obs., Lambda: 0.001, Delta: 0.0345\n", "initial chi^2 32230 on 2317 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31711 for 2317 obs., Lambda: 0.001, Delta: 0.0161\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31711 on 2317 obs.\n", "new chi^2 68445 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 30653 for 2317 obs., Lambda: 0.001, Delta: 0.0334\n", "initial chi^2 30651 on 2317 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 7029.7 for 2317 obs., Lambda: 0.001, Delta: 0.771\n", "initial chi^2 7029.6 on 2317 obs.\n", "new chi^2 8491.7 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8467.4 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7593.5 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 5298.8 for 2317 obs., Lambda: 0.01, Delta: 0.246\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 5298.7 on 2317 obs.\n", "new chi^2 5720.8 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6627.6 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6345.6 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.23s, Chi**2: 4964.2 for 2317 obs., Lambda: 0.1, Delta: 0.0631\n", "initial chi^2 4964.3 on 2317 obs.\n", "new chi^2 6305.7 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6235.3 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5439.2 on 2317 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5439.24.4 stuck > chisq0 4964.27.4\n", " Cycle: 1, Time: 0.18s, Chi**2: 5439.2 for 2317 obs., Lambda: 100, Delta: -0.0957\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 31462 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 17144 for 4001 obs., Lambda: 0.001, Delta: 0.455\n", "initial chi^2 17144 on 4001 obs.\n", "new chi^2 18952 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18951 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18950 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18863 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17737 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 17093 for 4001 obs., Lambda: 1, Delta: 0.00296\n", "initial chi^2 17093 on 4001 obs.\n", "new chi^2 17739 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 17065 for 4001 obs., Lambda: 1, Delta: 0.00161\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_103.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:41:57,648] Finished trial#103 resulted in value: 8.573440219230468. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0756e+06 on 1871 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.8233e+05 for 1871 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.8233e+05 on 1871 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8233e+05 for 1871 obs., Lambda: 0.001, Delta: 1.96e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 9.1229e+05 on 1871 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.8844e+05 for 1871 obs., Lambda: 0.001, Delta: 0.793\n", "initial chi^2 1.8844e+05 on 1871 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8296e+05 for 1871 obs., Lambda: 0.001, Delta: 0.0291\n", "initial chi^2 1.8296e+05 on 1871 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.8131e+05 for 1871 obs., Lambda: 0.001, Delta: 0.009\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.8131e+05 on 1871 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6373e+05 for 1871 obs., Lambda: 0.001, Delta: 0.097\n", "initial chi^2 1.6373e+05 on 1871 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.3664e+05 for 1871 obs., Lambda: 0.001, Delta: 0.165\n", "initial chi^2 1.3663e+05 on 1871 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.0799e+05 for 1871 obs., Lambda: 0.001, Delta: 0.21\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.0799e+05 on 1871 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 85385 for 1871 obs., Lambda: 0.001, Delta: 0.209\n", "initial chi^2 85395 on 1871 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 75032 for 1871 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 75048 on 1871 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 74161 for 1871 obs., Lambda: 0.001, Delta: 0.0118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 74182 on 1871 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 67237 for 1871 obs., Lambda: 0.001, Delta: 0.0936\n", "initial chi^2 67240 on 1871 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 59955 for 1871 obs., Lambda: 0.001, Delta: 0.108\n", "initial chi^2 59952 on 1871 obs.\n", "new chi^2 60087 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 60077 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.10s, Chi**2: 59929 for 1871 obs., Lambda: 0.001, Delta: 0.000382\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 59928 on 1871 obs.\n", "new chi^2 2.546e+05 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5105e+05 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9192e+05 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.77s, Chi**2: 39652 for 1871 obs., Lambda: 0.1, Delta: 0.338\n", "initial chi^2 39652 on 1871 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 20777 for 1871 obs., Lambda: 0.1, Delta: 0.476\n", "initial chi^2 20779 on 1871 obs.\n", "new chi^2 28115 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21430 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.12s, Chi**2: 19438 for 1871 obs., Lambda: 0.1, Delta: 0.0645\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 19438 on 1871 obs.\n", "new chi^2 29555 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 26071 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21070 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 20622 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.17s, Chi**2: 19235 for 1871 obs., Lambda: 1, Delta: 0.0105\n", "initial chi^2 19235 on 1871 obs.\n", "new chi^2 20570 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 21174 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 21174.2.4 stuck > chisq0 19234.8.4\n", " Cycle: 1, Time: 0.10s, Chi**2: 21174 for 1871 obs., Lambda: 100, Delta: -0.101\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 3.1857e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.22s, Chi**2: 94859 for 4001 obs., Lambda: 0.001, Delta: 0.702\n", "initial chi^2 94890 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 29724 for 4001 obs., Lambda: 0.001, Delta: 0.687\n", "initial chi^2 29714 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 22115 for 4001 obs., Lambda: 0.001, Delta: 0.256\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_104.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:02,463] Finished trial#104 resulted in value: 9.761035048931168. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.623e+06 on 2826 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 3.0594e+05 for 2826 obs., Lambda: 0.001, Delta: 0.811\n", "initial chi^2 3.0594e+05 on 2826 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 3.0594e+05 for 2826 obs., Lambda: 0.001, Delta: 7.92e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.3887e+06 on 2826 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3.0669e+05 for 2826 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 3.0669e+05 on 2826 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 3.0074e+05 for 2826 obs., Lambda: 0.001, Delta: 0.0194\n", "initial chi^2 3.0074e+05 on 2826 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 3.0085e+05 for 2826 obs., Lambda: 0.001, Delta: -0.000371\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 3.0085e+05 on 2826 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 2.7573e+05 for 2826 obs., Lambda: 0.001, Delta: 0.0835\n", "initial chi^2 2.7574e+05 on 2826 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.3108e+05 for 2826 obs., Lambda: 0.001, Delta: 0.162\n", "initial chi^2 2.311e+05 on 2826 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.8734e+05 for 2826 obs., Lambda: 0.001, Delta: 0.189\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.8734e+05 on 2826 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.6177e+05 for 2826 obs., Lambda: 0.001, Delta: 0.136\n", "initial chi^2 1.6177e+05 on 2826 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.4776e+05 for 2826 obs., Lambda: 0.001, Delta: 0.0866\n", "initial chi^2 1.4776e+05 on 2826 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.4107e+05 for 2826 obs., Lambda: 0.001, Delta: 0.0453\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.4107e+05 on 2826 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.351e+05 for 2826 obs., Lambda: 0.001, Delta: 0.0423\n", "initial chi^2 1.351e+05 on 2826 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3386e+05 for 2826 obs., Lambda: 0.001, Delta: 0.00916\n", "initial chi^2 1.3386e+05 on 2826 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.3331e+05 for 2826 obs., Lambda: 0.001, Delta: 0.00417\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 1.4673e+05 on 2826 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 53384 for 2826 obs., Lambda: 0.001, Delta: 0.636\n", "initial chi^2 53388 on 2826 obs.\n", " Cycle: 1, Time: 0.15s, Chi**2: 23066 for 2826 obs., Lambda: 0.001, Delta: 0.568\n", "initial chi^2 23059 on 2826 obs.\n", "new chi^2 24839 on 2826 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 24804 on 2826 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 24471 on 2826 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.27s, Chi**2: 21395 for 2826 obs., Lambda: 0.001, Delta: 0.0722\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 21395 on 2826 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 15090 for 2826 obs., Lambda: 0.001, Delta: 0.295\n", "initial chi^2 15091 on 2826 obs.\n", "new chi^2 19530 on 2826 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 19286 on 2826 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 17652 on 2826 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.23s, Chi**2: 14365 for 2826 obs., Lambda: 0.01, Delta: 0.0481\n", "initial chi^2 14365 on 2826 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 12009 for 2826 obs., Lambda: 0.01, Delta: 0.164\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 93994 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 39384 for 4001 obs., Lambda: 0.001, Delta: 0.581\n", "initial chi^2 39379 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18241 for 4001 obs., Lambda: 0.001, Delta: 0.537\n", "initial chi^2 18242 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17822 for 4001 obs., Lambda: 0.001, Delta: 0.023\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_105.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:07,601] Finished trial#105 resulted in value: 8.761250607612453. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2882e+06 on 2345 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9877e+05 for 2345 obs., Lambda: 0.001, Delta: 0.846\n", "initial chi^2 1.9877e+05 on 2345 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9877e+05 for 2345 obs., Lambda: 0.001, Delta: 1.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.0948e+06 on 2345 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0744e+05 for 2345 obs., Lambda: 0.001, Delta: 0.811\n", "initial chi^2 2.0744e+05 on 2345 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0128e+05 for 2345 obs., Lambda: 0.001, Delta: 0.0297\n", "initial chi^2 2.0128e+05 on 2345 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9912e+05 for 2345 obs., Lambda: 0.001, Delta: 0.0107\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9912e+05 on 2345 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7255e+05 for 2345 obs., Lambda: 0.001, Delta: 0.133\n", "initial chi^2 1.7257e+05 on 2345 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2841e+05 for 2345 obs., Lambda: 0.001, Delta: 0.256\n", "initial chi^2 1.2845e+05 on 2345 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 92853 for 2345 obs., Lambda: 0.001, Delta: 0.277\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 92880 on 2345 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 79812 for 2345 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 79822 on 2345 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 77312 for 2345 obs., Lambda: 0.001, Delta: 0.0314\n", "initial chi^2 77314 on 2345 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 77055 for 2345 obs., Lambda: 0.001, Delta: 0.00335\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 77055 on 2345 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 72965 for 2345 obs., Lambda: 0.001, Delta: 0.0531\n", "initial chi^2 72965 on 2345 obs.\n", "new chi^2 73479 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 73478 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 73464 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.19s, Chi**2: 73349 for 2345 obs., Lambda: 0.01, Delta: -0.00525\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 73349 on 2345 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 43377 for 2345 obs., Lambda: 0.001, Delta: 0.409\n", "initial chi^2 43383 on 2345 obs.\n", "new chi^2 84436 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 83665 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 76293 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 48971 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.23s, Chi**2: 38334 for 2345 obs., Lambda: 0.1, Delta: 0.116\n", "initial chi^2 38332 on 2345 obs.\n", "new chi^2 51109 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.14s, Chi**2: 36610 for 2345 obs., Lambda: 0.1, Delta: 0.0449\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 36606 on 2345 obs.\n", "new chi^2 99257 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 89607 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 51204 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.22s, Chi**2: 35952 for 2345 obs., Lambda: 0.1, Delta: 0.0179\n", "initial chi^2 35948 on 2345 obs.\n", "new chi^2 50639 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.13s, Chi**2: 35667 for 2345 obs., Lambda: 0.1, Delta: 0.00781\n", "initial chi^2 35663 on 2345 obs.\n", "new chi^2 50140 on 2345 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 35522 for 2345 obs., Lambda: 0.1, Delta: 0.00395\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1.7497e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 1.5391e+05 for 4001 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.5392e+05 on 4001 obs.\n", "new chi^2 1.5869e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.5853e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.57e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.30s, Chi**2: 1.478e+05 for 4001 obs., Lambda: 0.01, Delta: 0.0398\n", "initial chi^2 1.478e+05 on 4001 obs.\n", "new chi^2 1.5505e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 1.4742e+05 for 4001 obs., Lambda: 0.01, Delta: 0.00253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_106.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:12,565] Finished trial#106 resulted in value: 25.198568358680827. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.3611e+06 on 2526 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9922e+05 for 2526 obs., Lambda: 0.001, Delta: 0.854\n", "initial chi^2 1.9922e+05 on 2526 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9921e+05 for 2526 obs., Lambda: 0.001, Delta: 1.22e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.1789e+06 on 2526 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 2.005e+05 for 2526 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 2.005e+05 on 2526 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9714e+05 for 2526 obs., Lambda: 0.001, Delta: 0.0168\n", "initial chi^2 1.9714e+05 on 2526 obs.\n", "new chi^2 1.9745e+05 on 2526 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.12s, Chi**2: 1.9744e+05 for 2526 obs., Lambda: 0.001, Delta: -0.00154\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 1.9744e+05 on 2526 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.737e+05 for 2526 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7371e+05 on 2526 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.3064e+05 for 2526 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.3066e+05 on 2526 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 85435 for 2526 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 85435 on 2526 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 59029 for 2526 obs., Lambda: 0.001, Delta: 0.309\n", "initial chi^2 59025 on 2526 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 45607 for 2526 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45603 on 2526 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 39493 for 2526 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 39490 on 2526 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33770 for 2526 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33769 on 2526 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32650 for 2526 obs., Lambda: 0.001, Delta: 0.0331\n", "initial chi^2 32650 on 2526 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32138 for 2526 obs., Lambda: 0.001, Delta: 0.0157\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 32137 on 2526 obs.\n", "new chi^2 52036 on 2526 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 24344 for 2526 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 24343 on 2526 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7101.1 for 2526 obs., Lambda: 0.001, Delta: 0.708\n", "initial chi^2 7100.1 on 2526 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 6917.1 for 2526 obs., Lambda: 0.001, Delta: 0.0258\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 6917.5 on 2526 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 6489.9 for 2526 obs., Lambda: 0.001, Delta: 0.0618\n", "initial chi^2 6490 on 2526 obs.\n", "new chi^2 6518.4 on 2526 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6517.6 on 2526 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.19s, Chi**2: 6494.9 for 2526 obs., Lambda: 0.001, Delta: -0.000762\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 25 variables:\n", "initial chi^2 41141 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 19213 for 4001 obs., Lambda: 0.001, Delta: 0.533\n", "initial chi^2 19212 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 17855 for 4001 obs., Lambda: 0.001, Delta: 0.0707\n", "initial chi^2 17852 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 17662 for 4001 obs., Lambda: 0.001, Delta: 0.0106\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_107.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:17,439] Finished trial#107 resulted in value: 8.722334463154063. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1919e+06 on 2117 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9595e+05 for 2117 obs., Lambda: 0.001, Delta: 0.836\n", "initial chi^2 1.9595e+05 on 2117 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9595e+05 for 2117 obs., Lambda: 0.001, Delta: 1.02e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.0053e+06 on 2117 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9675e+05 for 2117 obs., Lambda: 0.001, Delta: 0.804\n", "initial chi^2 1.9675e+05 on 2117 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9409e+05 for 2117 obs., Lambda: 0.001, Delta: 0.0135\n", "initial chi^2 1.9409e+05 on 2117 obs.\n", "new chi^2 1.9433e+05 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.9433e+05 for 2117 obs., Lambda: 0.001, Delta: -0.00124\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 1.9433e+05 on 2117 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7111e+05 for 2117 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.7112e+05 on 2117 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2921e+05 for 2117 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2922e+05 on 2117 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84325 for 2117 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 84327 on 2117 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57715 for 2117 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57712 on 2117 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44519 for 2117 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44516 on 2117 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38575 for 2117 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 38572 on 2117 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33154 for 2117 obs., Lambda: 0.001, Delta: 0.14\n", "initial chi^2 33152 on 2117 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32122 for 2117 obs., Lambda: 0.001, Delta: 0.0311\n", "initial chi^2 32121 on 2117 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31643 for 2117 obs., Lambda: 0.001, Delta: 0.0149\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 31643 on 2117 obs.\n", "new chi^2 68152 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29894 for 2117 obs., Lambda: 0.001, Delta: 0.0553\n", "initial chi^2 29892 on 2117 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6676.9 for 2117 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 6677 on 2117 obs.\n", "new chi^2 7537.4 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7500.5 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7296.7 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 5007 for 2117 obs., Lambda: 0.01, Delta: 0.25\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 5006.9 on 2117 obs.\n", "new chi^2 5456 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6357.5 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6077.5 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5199.5 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4915.3 for 2117 obs., Lambda: 1, Delta: 0.0183\n", "initial chi^2 4915.3 on 2117 obs.\n", "new chi^2 5180.2 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4853.3 for 2117 obs., Lambda: 1, Delta: 0.0126\n", "initial chi^2 4853.3 on 2117 obs.\n", "new chi^2 5166.4 on 2117 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4810.1 for 2117 obs., Lambda: 1, Delta: 0.00889\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 33736 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16986 for 4001 obs., Lambda: 0.001, Delta: 0.496\n", "initial chi^2 16987 on 4001 obs.\n", "new chi^2 18862 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18862 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18859 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18844 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.35s, Chi**2: 16870 for 4001 obs., Lambda: 0.1, Delta: 0.00686\n", "initial chi^2 16870 on 4001 obs.\n", "new chi^2 18786 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18843 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.24s, Chi**2: 16876 for 4001 obs., Lambda: 1, Delta: -0.000338\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_108.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:22,536] Finished trial#108 resulted in value: 8.525763351704436. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1811e+06 on 2113 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9628e+05 for 2113 obs., Lambda: 0.001, Delta: 0.834\n", "initial chi^2 1.9628e+05 on 2113 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9628e+05 for 2113 obs., Lambda: 0.001, Delta: 1.04e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.8792e+05 on 2113 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9977e+05 for 2113 obs., Lambda: 0.001, Delta: 0.798\n", "initial chi^2 1.9977e+05 on 2113 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9536e+05 for 2113 obs., Lambda: 0.001, Delta: 0.0221\n", "initial chi^2 1.9536e+05 on 2113 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9446e+05 for 2113 obs., Lambda: 0.001, Delta: 0.00459\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9446e+05 on 2113 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7073e+05 for 2113 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7074e+05 on 2113 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.287e+05 for 2113 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2872e+05 on 2113 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83868 for 2113 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83871 on 2113 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57341 for 2113 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57338 on 2113 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44273 for 2113 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44270 on 2113 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38414 for 2113 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38411 on 2113 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32999 for 2113 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 32998 on 2113 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31970 for 2113 obs., Lambda: 0.001, Delta: 0.0312\n", "initial chi^2 31969 on 2113 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31496 for 2113 obs., Lambda: 0.001, Delta: 0.0148\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31495 on 2113 obs.\n", "new chi^2 67188 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29391 for 2113 obs., Lambda: 0.001, Delta: 0.0668\n", "initial chi^2 29390 on 2113 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6606.1 for 2113 obs., Lambda: 0.001, Delta: 0.775\n", "initial chi^2 6606.1 on 2113 obs.\n", "new chi^2 7541.4 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7478.3 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7215.3 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4949.1 for 2113 obs., Lambda: 0.01, Delta: 0.251\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4949 on 2113 obs.\n", "new chi^2 5426.8 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6281.1 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6051.6 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5183.2 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.23s, Chi**2: 4879.2 for 2113 obs., Lambda: 1, Delta: 0.0141\n", "initial chi^2 4879.2 on 2113 obs.\n", "new chi^2 6048.6 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4799.4 for 2113 obs., Lambda: 1, Delta: 0.0164\n", "initial chi^2 4799.3 on 2113 obs.\n", "new chi^2 5999.8 on 2113 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.16s, Chi**2: 4760.8 for 2113 obs., Lambda: 1, Delta: 0.00803\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 36240 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16759 for 4001 obs., Lambda: 0.001, Delta: 0.538\n", "initial chi^2 16759 on 4001 obs.\n", "new chi^2 18387 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18388 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18391 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18418 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17295 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16697 for 4001 obs., Lambda: 1, Delta: 0.00366\n", "initial chi^2 16697 on 4001 obs.\n", "new chi^2 18532 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16658 for 4001 obs., Lambda: 1, Delta: 0.00236\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_109.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:27,585] Finished trial#109 resulted in value: 8.470484324823799. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1752e+06 on 2084 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9598e+05 for 2084 obs., Lambda: 0.001, Delta: 0.833\n", "initial chi^2 1.9598e+05 on 2084 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9598e+05 for 2084 obs., Lambda: 0.001, Delta: 1.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.9598e+05 on 2084 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9511e+05 for 2084 obs., Lambda: 0.001, Delta: 0.00446\n", "initial chi^2 1.9511e+05 on 2084 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9449e+05 for 2084 obs., Lambda: 0.001, Delta: 0.00314\n", "initial chi^2 1.9449e+05 on 2084 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9439e+05 for 2084 obs., Lambda: 0.001, Delta: 0.000549\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9439e+05 on 2084 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7091e+05 for 2084 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7092e+05 on 2084 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2912e+05 for 2084 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2914e+05 on 2084 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84416 for 2084 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84418 on 2084 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 57710 for 2084 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57708 on 2084 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 44503 for 2084 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44500 on 2084 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38538 for 2084 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38535 on 2084 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 33059 for 2084 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 33058 on 2084 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32000 for 2084 obs., Lambda: 0.001, Delta: 0.032\n", "initial chi^2 32000 on 2084 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31510 for 2084 obs., Lambda: 0.001, Delta: 0.0153\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31510 on 2084 obs.\n", "new chi^2 66463 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.16s, Chi**2: 29058 for 2084 obs., Lambda: 0.001, Delta: 0.0778\n", "initial chi^2 29056 on 2084 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 6626.6 for 2084 obs., Lambda: 0.001, Delta: 0.772\n", "initial chi^2 6626.6 on 2084 obs.\n", "new chi^2 7481.3 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7514.6 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7330 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.25s, Chi**2: 5062.2 for 2084 obs., Lambda: 0.01, Delta: 0.236\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 5062.1 on 2084 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4980.5 for 2084 obs., Lambda: 0.001, Delta: 0.0161\n", "initial chi^2 4980.6 on 2084 obs.\n", "new chi^2 5056.4 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 5114 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5102.5 on 2084 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.21s, Chi**2: 4988.6 for 2084 obs., Lambda: 0.01, Delta: -0.00162\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38783 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 17291 for 4001 obs., Lambda: 0.001, Delta: 0.554\n", "initial chi^2 17289 on 4001 obs.\n", "new chi^2 18490 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18577 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18467 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18384 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18647 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17900 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17899.9.4 stuck > chisq0 17289.4\n", " Cycle: 1, Time: 0.42s, Chi**2: 17900 for 4001 obs., Lambda: 100, Delta: -0.0353\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_110.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:32,459] Finished trial#110 resulted in value: 8.629423311122014. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1901e+06 on 2136 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9634e+05 for 2136 obs., Lambda: 0.001, Delta: 0.835\n", "initial chi^2 1.9634e+05 on 2136 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9634e+05 for 2136 obs., Lambda: 0.001, Delta: 1.06e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.0044e+06 on 2136 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.0207e+05 for 2136 obs., Lambda: 0.001, Delta: 0.799\n", "initial chi^2 2.0207e+05 on 2136 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9739e+05 for 2136 obs., Lambda: 0.001, Delta: 0.0232\n", "initial chi^2 1.9739e+05 on 2136 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9588e+05 for 2136 obs., Lambda: 0.001, Delta: 0.00761\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9588e+05 on 2136 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7183e+05 for 2136 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7184e+05 on 2136 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2943e+05 for 2136 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2945e+05 on 2136 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84291 for 2136 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 84293 on 2136 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57885 for 2136 obs., Lambda: 0.001, Delta: 0.313\n", "initial chi^2 57882 on 2136 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44817 for 2136 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 44814 on 2136 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38953 for 2136 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38951 on 2136 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33315 for 2136 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33314 on 2136 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32146 for 2136 obs., Lambda: 0.001, Delta: 0.0351\n", "initial chi^2 32145 on 2136 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31615 for 2136 obs., Lambda: 0.001, Delta: 0.0165\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31615 on 2136 obs.\n", "new chi^2 67755 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 29917 for 2136 obs., Lambda: 0.001, Delta: 0.0537\n", "initial chi^2 29916 on 2136 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6706.1 for 2136 obs., Lambda: 0.001, Delta: 0.776\n", "initial chi^2 6706 on 2136 obs.\n", "new chi^2 7561.5 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7534.8 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7322.8 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 5040.2 for 2136 obs., Lambda: 0.01, Delta: 0.248\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5040.2 on 2136 obs.\n", "new chi^2 5495.9 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6394.6 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6111.8 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5234.6 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.21s, Chi**2: 4949.8 for 2136 obs., Lambda: 1, Delta: 0.0179\n", "initial chi^2 4949.8 on 2136 obs.\n", "new chi^2 5216.6 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4889.2 for 2136 obs., Lambda: 1, Delta: 0.0123\n", "initial chi^2 4889.2 on 2136 obs.\n", "new chi^2 5202.3 on 2136 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4846 for 2136 obs., Lambda: 1, Delta: 0.00883\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 36154 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16751 for 4001 obs., Lambda: 0.001, Delta: 0.537\n", "initial chi^2 16751 on 4001 obs.\n", "new chi^2 18387 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18387 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18386 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18403 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17279 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16690 for 4001 obs., Lambda: 1, Delta: 0.00367\n", "initial chi^2 16690 on 4001 obs.\n", "new chi^2 17268 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16647 for 4001 obs., Lambda: 1, Delta: 0.00258\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_111.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:37,451] Finished trial#111 resulted in value: 8.467605055663373. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.194e+06 on 2148 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9638e+05 for 2148 obs., Lambda: 0.001, Delta: 0.836\n", "initial chi^2 1.9638e+05 on 2148 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9637e+05 for 2148 obs., Lambda: 0.001, Delta: 1.07e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.0092e+06 on 2148 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0292e+05 for 2148 obs., Lambda: 0.001, Delta: 0.799\n", "initial chi^2 2.0292e+05 on 2148 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9813e+05 for 2148 obs., Lambda: 0.001, Delta: 0.0236\n", "initial chi^2 1.9813e+05 on 2148 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9647e+05 for 2148 obs., Lambda: 0.001, Delta: 0.00836\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9647e+05 on 2148 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7239e+05 for 2148 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7239e+05 on 2148 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2994e+05 for 2148 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2996e+05 on 2148 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84599 for 2148 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 84601 on 2148 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 58027 for 2148 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 58025 on 2148 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44871 for 2148 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44868 on 2148 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 39007 for 2148 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 39004 on 2148 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33365 for 2148 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33363 on 2148 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32198 for 2148 obs., Lambda: 0.001, Delta: 0.0349\n", "initial chi^2 32197 on 2148 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31664 for 2148 obs., Lambda: 0.001, Delta: 0.0166\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31664 on 2148 obs.\n", "new chi^2 69146 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 30764 for 2148 obs., Lambda: 0.001, Delta: 0.0284\n", "initial chi^2 30763 on 2148 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6835.9 for 2148 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6835.8 on 2148 obs.\n", "new chi^2 7593.4 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7562.9 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7391.3 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 5097.9 for 2148 obs., Lambda: 0.01, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5097.9 on 2148 obs.\n", "new chi^2 5522.3 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6439.2 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6175 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.21s, Chi**2: 4816.3 for 2148 obs., Lambda: 0.1, Delta: 0.0552\n", "initial chi^2 4816.4 on 2148 obs.\n", "new chi^2 6173.7 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5210.6 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4801.2 for 2148 obs., Lambda: 1, Delta: 0.00315\n", "initial chi^2 4801.2 on 2148 obs.\n", "new chi^2 6076.7 on 2148 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4789.7 for 2148 obs., Lambda: 1, Delta: 0.0024\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 36845 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16810 for 4001 obs., Lambda: 0.001, Delta: 0.544\n", "initial chi^2 16809 on 4001 obs.\n", "new chi^2 18403 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18402 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18398 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18316 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18533 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 16743 for 4001 obs., Lambda: 1, Delta: 0.00396\n", "initial chi^2 16743 on 4001 obs.\n", "new chi^2 18527 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16697 for 4001 obs., Lambda: 1, Delta: 0.00276\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_112.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:42,584] Finished trial#112 resulted in value: 8.480332014921945. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.112e+06 on 1961 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9585e+05 for 1961 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9585e+05 on 1961 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9584e+05 for 1961 obs., Lambda: 0.001, Delta: 1.05e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 9.3003e+05 on 1961 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0185e+05 for 1961 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 2.0185e+05 on 1961 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9709e+05 for 1961 obs., Lambda: 0.001, Delta: 0.0236\n", "initial chi^2 1.9709e+05 on 1961 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9546e+05 for 1961 obs., Lambda: 0.001, Delta: 0.00827\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9546e+05 on 1961 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7133e+05 for 1961 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7134e+05 on 1961 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.289e+05 for 1961 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2892e+05 on 1961 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83519 for 1961 obs., Lambda: 0.001, Delta: 0.352\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 83521 on 1961 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56943 for 1961 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 56941 on 1961 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43898 for 1961 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43894 on 1961 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38193 for 1961 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38190 on 1961 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32683 for 1961 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32681 on 1961 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31628 for 1961 obs., Lambda: 0.001, Delta: 0.0322\n", "initial chi^2 31627 on 1961 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31144 for 1961 obs., Lambda: 0.001, Delta: 0.0153\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31144 on 1961 obs.\n", "new chi^2 68254 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 30191 for 1961 obs., Lambda: 0.001, Delta: 0.0306\n", "initial chi^2 30189 on 1961 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6608.7 for 1961 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6608.6 on 1961 obs.\n", "new chi^2 7408.4 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7359 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7163.1 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4883.7 for 1961 obs., Lambda: 0.01, Delta: 0.261\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 4883.7 on 1961 obs.\n", "new chi^2 5299.4 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6204.8 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5936.2 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.17s, Chi**2: 4598.4 for 1961 obs., Lambda: 0.1, Delta: 0.0584\n", "initial chi^2 4598.5 on 1961 obs.\n", "new chi^2 5947.7 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5862.5 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4565.4 for 1961 obs., Lambda: 1, Delta: 0.00719\n", "initial chi^2 4565.4 on 1961 obs.\n", "new chi^2 5847.2 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5024.4 on 1961 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5024.39.4 stuck > chisq0 4565.42.4\n", " Cycle: 2, Time: 0.12s, Chi**2: 5024.4 for 1961 obs., Lambda: 100, Delta: -0.101\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 41139 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16767 for 4001 obs., Lambda: 0.001, Delta: 0.592\n", "initial chi^2 16767 on 4001 obs.\n", "new chi^2 18382 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18381 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18379 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18301 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18511 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 16704 for 4001 obs., Lambda: 1, Delta: 0.00375\n", "initial chi^2 16704 on 4001 obs.\n", "new chi^2 18492 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16658 for 4001 obs., Lambda: 1, Delta: 0.00277\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_113.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:47,604] Finished trial#113 resulted in value: 8.470411362698288. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1355e+06 on 2013 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9612e+05 for 2013 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.9612e+05 on 2013 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9612e+05 for 2013 obs., Lambda: 0.001, Delta: 9.85e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.4775e+05 on 2013 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0357e+05 for 2013 obs., Lambda: 0.001, Delta: 0.785\n", "initial chi^2 2.0357e+05 on 2013 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9873e+05 for 2013 obs., Lambda: 0.001, Delta: 0.0238\n", "initial chi^2 1.9873e+05 on 2013 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9712e+05 for 2013 obs., Lambda: 0.001, Delta: 0.00814\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9712e+05 on 2013 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7298e+05 for 2013 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7299e+05 on 2013 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3064e+05 for 2013 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.3066e+05 on 2013 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85657 for 2013 obs., Lambda: 0.001, Delta: 0.344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85659 on 2013 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58815 for 2013 obs., Lambda: 0.001, Delta: 0.313\n", "initial chi^2 58813 on 2013 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 45410 for 2013 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 45407 on 2013 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 39234 for 2013 obs., Lambda: 0.001, Delta: 0.136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39232 on 2013 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33471 for 2013 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 33470 on 2013 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32239 for 2013 obs., Lambda: 0.001, Delta: 0.0368\n", "initial chi^2 32238 on 2013 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 31677 for 2013 obs., Lambda: 0.001, Delta: 0.0174\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31677 on 2013 obs.\n", "new chi^2 65875 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28726 for 2013 obs., Lambda: 0.001, Delta: 0.0932\n", "initial chi^2 28724 on 2013 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 6378 for 2013 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6378 on 2013 obs.\n", "new chi^2 7351.6 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7315.2 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7020.1 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4786 for 2013 obs., Lambda: 0.01, Delta: 0.25\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4785.9 on 2013 obs.\n", "new chi^2 5304.4 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6143.4 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5901.5 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5914.2 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4706.4 for 2013 obs., Lambda: 1, Delta: 0.0166\n", "initial chi^2 4706.3 on 2013 obs.\n", "new chi^2 5868.7 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4656.1 for 2013 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 4656.1 on 2013 obs.\n", "new chi^2 5848.2 on 2013 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4620.9 for 2013 obs., Lambda: 1, Delta: 0.00755\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38967 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16724 for 4001 obs., Lambda: 0.001, Delta: 0.571\n", "initial chi^2 16724 on 4001 obs.\n", "new chi^2 18309 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18309 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18311 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18307 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18512 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16668 for 4001 obs., Lambda: 1, Delta: 0.00339\n", "initial chi^2 16668 on 4001 obs.\n", "new chi^2 18495 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16630 for 4001 obs., Lambda: 1, Delta: 0.00229\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_114.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:52,818] Finished trial#114 resulted in value: 8.463280527894149. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1154e+06 on 1968 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9594e+05 for 1968 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9594e+05 on 1968 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9593e+05 for 1968 obs., Lambda: 0.001, Delta: 1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2713e+05 on 1968 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0186e+05 for 1968 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 2.0186e+05 on 1968 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9701e+05 for 1968 obs., Lambda: 0.001, Delta: 0.024\n", "initial chi^2 1.9701e+05 on 1968 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9552e+05 for 1968 obs., Lambda: 0.001, Delta: 0.00758\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9552e+05 on 1968 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7157e+05 for 1968 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7158e+05 on 1968 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2931e+05 for 1968 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2933e+05 on 1968 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84203 for 1968 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84206 on 1968 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57705 for 1968 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57703 on 1968 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44604 for 1968 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44600 on 1968 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38740 for 1968 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38737 on 1968 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33094 for 1968 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 33092 on 1968 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31933 for 1968 obs., Lambda: 0.001, Delta: 0.035\n", "initial chi^2 31933 on 1968 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31407 for 1968 obs., Lambda: 0.001, Delta: 0.0165\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31407 on 1968 obs.\n", "new chi^2 67641 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 29679 for 1968 obs., Lambda: 0.001, Delta: 0.055\n", "initial chi^2 29677 on 1968 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6501.6 for 1968 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6501.5 on 1968 obs.\n", "new chi^2 7380.1 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7352.1 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7115.5 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4845.8 for 1968 obs., Lambda: 0.01, Delta: 0.255\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4845.7 on 1968 obs.\n", "new chi^2 5305.2 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6206.2 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5922.1 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.19s, Chi**2: 4547.8 for 1968 obs., Lambda: 0.1, Delta: 0.0615\n", "initial chi^2 4547.8 on 1968 obs.\n", "new chi^2 5882.9 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5816 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.17s, Chi**2: 4532.4 for 1968 obs., Lambda: 1, Delta: 0.00339\n", "initial chi^2 4532.4 on 1968 obs.\n", "new chi^2 5806.7 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5004.8 on 1968 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5004.8.4 stuck > chisq0 4532.43.4\n", " Cycle: 2, Time: 0.12s, Chi**2: 5004.8 for 1968 obs., Lambda: 100, Delta: -0.104\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 40735 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16788 for 4001 obs., Lambda: 0.001, Delta: 0.588\n", "initial chi^2 16788 on 4001 obs.\n", "new chi^2 18391 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18392 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18330 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18319 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18541 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 16723 for 4001 obs., Lambda: 1, Delta: 0.00383\n", "initial chi^2 16723 on 4001 obs.\n", "new chi^2 18536 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16678 for 4001 obs., Lambda: 1, Delta: 0.00271\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_115.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:42:58,046] Finished trial#115 resulted in value: 8.475632590398613. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0291e+06 on 1865 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.6932e+05 for 1865 obs., Lambda: 0.001, Delta: 0.835\n", "initial chi^2 1.6932e+05 on 1865 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.6932e+05 for 1865 obs., Lambda: 0.001, Delta: 1.07e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.5474e+05 on 1865 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.746e+05 for 1865 obs., Lambda: 0.001, Delta: 0.796\n", "initial chi^2 1.746e+05 on 1865 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.7005e+05 for 1865 obs., Lambda: 0.001, Delta: 0.0261\n", "initial chi^2 1.7005e+05 on 1865 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.6862e+05 for 1865 obs., Lambda: 0.001, Delta: 0.00843\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.6862e+05 on 1865 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.4745e+05 for 1865 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.4746e+05 on 1865 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.094e+05 for 1865 obs., Lambda: 0.001, Delta: 0.258\n", "initial chi^2 1.0941e+05 on 1865 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 68865 for 1865 obs., Lambda: 0.001, Delta: 0.371\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 68865 on 1865 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 46553 for 1865 obs., Lambda: 0.001, Delta: 0.324\n", "initial chi^2 46552 on 1865 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 35952 for 1865 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 35949 on 1865 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 31518 for 1865 obs., Lambda: 0.001, Delta: 0.123\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 31516 on 1865 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 27558 for 1865 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 27557 on 1865 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 26583 for 1865 obs., Lambda: 0.001, Delta: 0.0354\n", "initial chi^2 26582 on 1865 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 26128 for 1865 obs., Lambda: 0.001, Delta: 0.0171\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 26128 on 1865 obs.\n", "new chi^2 27031 on 1865 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 14680 for 1865 obs., Lambda: 0.001, Delta: 0.438\n", "initial chi^2 14680 on 1865 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 7821.6 for 1865 obs., Lambda: 0.001, Delta: 0.467\n", "initial chi^2 7822.4 on 1865 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 5665.7 for 1865 obs., Lambda: 0.001, Delta: 0.276\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 5666.1 on 1865 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 5401 for 1865 obs., Lambda: 0.001, Delta: 0.0468\n", "initial chi^2 5401 on 1865 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5401 for 1865 obs., Lambda: 0.001, Delta: -3.8e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 63981 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 28755 for 4001 obs., Lambda: 0.001, Delta: 0.551\n", "initial chi^2 28750 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21394 for 4001 obs., Lambda: 0.001, Delta: 0.256\n", "initial chi^2 21390 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 19960 for 4001 obs., Lambda: 0.001, Delta: 0.0669\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_116.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:02,253] Finished trial#116 resulted in value: 9.272230620330632. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1764e+06 on 2100 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9839e+05 for 2100 obs., Lambda: 0.001, Delta: 0.831\n", "initial chi^2 1.9839e+05 on 2100 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9839e+05 for 2100 obs., Lambda: 0.001, Delta: 1.02e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.974e+05 on 2100 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.0807e+05 for 2100 obs., Lambda: 0.001, Delta: 0.791\n", "initial chi^2 2.0807e+05 on 2100 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.993e+05 for 2100 obs., Lambda: 0.001, Delta: 0.0422\n", "initial chi^2 1.993e+05 on 2100 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9746e+05 for 2100 obs., Lambda: 0.001, Delta: 0.00922\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9746e+05 on 2100 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7268e+05 for 2100 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.727e+05 on 2100 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2945e+05 for 2100 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 1.2947e+05 on 2100 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84754 for 2100 obs., Lambda: 0.001, Delta: 0.345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 84754 on 2100 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58477 for 2100 obs., Lambda: 0.001, Delta: 0.31\n", "initial chi^2 58474 on 2100 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45106 for 2100 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 45101 on 2100 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38876 for 2100 obs., Lambda: 0.001, Delta: 0.138\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38873 on 2100 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33253 for 2100 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33251 on 2100 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32157 for 2100 obs., Lambda: 0.001, Delta: 0.0329\n", "initial chi^2 32156 on 2100 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31654 for 2100 obs., Lambda: 0.001, Delta: 0.0156\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 31654 on 2100 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 6935.1 for 2100 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6935.3 on 2100 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5840.4 for 2100 obs., Lambda: 0.001, Delta: 0.158\n", "initial chi^2 5840.5 on 2100 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 5747.6 for 2100 obs., Lambda: 0.001, Delta: 0.0159\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 5747.6 on 2100 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 5597.9 for 2100 obs., Lambda: 0.001, Delta: 0.026\n", "initial chi^2 5597.9 on 2100 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 5583.8 for 2100 obs., Lambda: 0.001, Delta: 0.00253\n", "initial chi^2 5583.8 on 2100 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 5581.2 for 2100 obs., Lambda: 0.001, Delta: 0.000458\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 64311 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 35345 for 4001 obs., Lambda: 0.001, Delta: 0.45\n", "initial chi^2 35341 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 33999 for 4001 obs., Lambda: 0.001, Delta: 0.038\n", "initial chi^2 33998 on 4001 obs.\n", "new chi^2 34087 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 34088 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.25s, Chi**2: 34086 for 4001 obs., Lambda: 0.001, Delta: -0.00262\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_117.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:06,696] Finished trial#117 resulted in value: 12.116787938414644. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1092e+06 on 1954 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9582e+05 for 1954 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.9582e+05 on 1954 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9582e+05 for 1954 obs., Lambda: 0.001, Delta: 1.06e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 2.0639e+05 on 1954 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9337e+05 for 1954 obs., Lambda: 0.001, Delta: 0.0631\n", "initial chi^2 1.9337e+05 on 1954 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9329e+05 for 1954 obs., Lambda: 0.001, Delta: 0.000392\n", "converged\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9329e+05 on 1954 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6974e+05 for 1954 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6975e+05 on 1954 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2761e+05 for 1954 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2762e+05 on 1954 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 82548 for 1954 obs., Lambda: 0.001, Delta: 0.353\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 82551 on 1954 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 56309 for 1954 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 56307 on 1954 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 43453 for 1954 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 43449 on 1954 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 37824 for 1954 obs., Lambda: 0.001, Delta: 0.129\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 37821 on 1954 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32405 for 1954 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32404 on 1954 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 31401 for 1954 obs., Lambda: 0.001, Delta: 0.0309\n", "initial chi^2 31400 on 1954 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 30941 for 1954 obs., Lambda: 0.001, Delta: 0.0146\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 30941 on 1954 obs.\n", "new chi^2 61464 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 28435 for 1954 obs., Lambda: 0.001, Delta: 0.081\n", "initial chi^2 28433 on 1954 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6527.9 for 1954 obs., Lambda: 0.001, Delta: 0.77\n", "initial chi^2 6527.7 on 1954 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 5436.6 for 1954 obs., Lambda: 0.001, Delta: 0.167\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 5437 on 1954 obs.\n", "new chi^2 6478.4 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6333.1 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6087.8 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6133.7 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.29s, Chi**2: 5378.8 for 1954 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 5378.8 on 1954 obs.\n", "new chi^2 6096.6 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6286.8 on 1954 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6286.76.4 stuck > chisq0 5378.78.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 6286.8 for 1954 obs., Lambda: 100, Delta: -0.169\n", "converged\n", "Found 1 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 1.4139e+07 on 4001 obs.\n", " Cycle: 0, Time: 0.22s, Chi**2: 18957 for 4001 obs., Lambda: 0.001, Delta: 0.999\n", "initial chi^2 18955 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 17777 for 4001 obs., Lambda: 0.001, Delta: 0.0621\n", "initial chi^2 17775 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 17622 for 4001 obs., Lambda: 0.001, Delta: 0.00861\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_118.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:11,461] Finished trial#118 resulted in value: 8.71215885089339. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1837e+06 on 2125 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9847e+05 for 2125 obs., Lambda: 0.001, Delta: 0.832\n", "initial chi^2 1.9847e+05 on 2125 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9847e+05 for 2125 obs., Lambda: 0.001, Delta: 1.04e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.8678e+05 on 2125 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0614e+05 for 2125 obs., Lambda: 0.001, Delta: 0.791\n", "initial chi^2 2.0614e+05 on 2125 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9908e+05 for 2125 obs., Lambda: 0.001, Delta: 0.0342\n", "initial chi^2 1.9908e+05 on 2125 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9714e+05 for 2125 obs., Lambda: 0.001, Delta: 0.00977\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9714e+05 on 2125 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7233e+05 for 2125 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.7234e+05 on 2125 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2902e+05 for 2125 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.2904e+05 on 2125 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 84109 for 2125 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84110 on 2125 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58008 for 2125 obs., Lambda: 0.001, Delta: 0.31\n", "initial chi^2 58004 on 2125 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44790 for 2125 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44786 on 2125 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38736 for 2125 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38733 on 2125 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 33118 for 2125 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33116 on 2125 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32037 for 2125 obs., Lambda: 0.001, Delta: 0.0326\n", "initial chi^2 32037 on 2125 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31543 for 2125 obs., Lambda: 0.001, Delta: 0.0154\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31542 on 2125 obs.\n", "new chi^2 60075 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32941 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.19s, Chi**2: 9248.4 for 2125 obs., Lambda: 0.01, Delta: 0.707\n", "initial chi^2 9249.3 on 2125 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6971.1 for 2125 obs., Lambda: 0.01, Delta: 0.246\n", "initial chi^2 6970.9 on 2125 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 6956.6 for 2125 obs., Lambda: 0.01, Delta: 0.00205\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 6956.2 on 2125 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6599.9 for 2125 obs., Lambda: 0.001, Delta: 0.0512\n", "initial chi^2 6600.2 on 2125 obs.\n", "new chi^2 7580.8 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7573.2 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7429.8 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.22s, Chi**2: 6556 for 2125 obs., Lambda: 0.01, Delta: 0.00669\n", "initial chi^2 6556 on 2125 obs.\n", "new chi^2 7447.7 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7344.1 on 2125 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.16s, Chi**2: 6555.4 for 2125 obs., Lambda: 0.1, Delta: 8.96e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 65943 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 33126 for 4001 obs., Lambda: 0.001, Delta: 0.498\n", "initial chi^2 33122 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 20924 for 4001 obs., Lambda: 0.001, Delta: 0.368\n", "initial chi^2 20918 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19762 for 4001 obs., Lambda: 0.001, Delta: 0.0553\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_119.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:16,476] Finished trial#119 resulted in value: 9.226267503312451. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.117e+06 on 1960 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9591e+05 for 1960 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.9591e+05 on 1960 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9591e+05 for 1960 obs., Lambda: 0.001, Delta: 9.45e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.9739e+05 on 1960 obs.\n", "new chi^2 1.9779e+05 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.9803e+05 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9776e+05 for 1960 obs., Lambda: 0.01, Delta: -0.00186\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9776e+05 on 1960 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.743e+05 for 1960 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.7431e+05 on 1960 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.332e+05 for 1960 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 1.3322e+05 on 1960 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 91630 for 1960 obs., Lambda: 0.001, Delta: 0.312\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 91634 on 1960 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58943 for 1960 obs., Lambda: 0.001, Delta: 0.357\n", "initial chi^2 58941 on 1960 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 45561 for 1960 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45558 on 1960 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 40288 for 1960 obs., Lambda: 0.001, Delta: 0.116\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 40284 on 1960 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 34068 for 1960 obs., Lambda: 0.001, Delta: 0.154\n", "initial chi^2 34067 on 1960 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 33280 for 1960 obs., Lambda: 0.001, Delta: 0.0231\n", "initial chi^2 33279 on 1960 obs.\n", "new chi^2 33343 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", " Cycle: 2, Time: 0.12s, Chi**2: 33189 for 1960 obs., Lambda: 0.001, Delta: 0.00272\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 33189 on 1960 obs.\n", "new chi^2 65645 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 29056 for 1960 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 29054 on 1960 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 7205.1 for 1960 obs., Lambda: 0.001, Delta: 0.752\n", "initial chi^2 7204.9 on 1960 obs.\n", "new chi^2 8574.3 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8521.2 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8841.7 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 5868.5 for 1960 obs., Lambda: 0.01, Delta: 0.185\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 5868.6 on 1960 obs.\n", "new chi^2 7403.2 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7237.1 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6899.2 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6840.8 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 5717.5 for 1960 obs., Lambda: 1, Delta: 0.0257\n", "initial chi^2 5717.4 on 1960 obs.\n", "new chi^2 6774.4 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6111.4 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6111.41.4 stuck > chisq0 5717.44.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 6111.4 for 1960 obs., Lambda: 100, Delta: -0.0689\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 49723 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 42468 for 4001 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 42470 on 4001 obs.\n", "new chi^2 49147 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 49414 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 46663 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.33s, Chi**2: 42048 for 4001 obs., Lambda: 0.01, Delta: 0.00994\n", "initial chi^2 42048 on 4001 obs.\n", "new chi^2 48363 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 42005 for 4001 obs., Lambda: 0.01, Delta: 0.00103\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_120.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:21,387] Finished trial#120 resulted in value: 13.450764900698479. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1212e+06 on 1951 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9538e+05 for 1951 obs., Lambda: 0.001, Delta: 0.826\n", "initial chi^2 1.9538e+05 on 1951 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9538e+05 for 1951 obs., Lambda: 0.001, Delta: 9.49e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.1827e+05 on 1951 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0639e+05 for 1951 obs., Lambda: 0.001, Delta: 0.775\n", "initial chi^2 2.0639e+05 on 1951 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9977e+05 for 1951 obs., Lambda: 0.001, Delta: 0.0321\n", "initial chi^2 1.9977e+05 on 1951 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9722e+05 for 1951 obs., Lambda: 0.001, Delta: 0.0128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9722e+05 on 1951 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7294e+05 for 1951 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7294e+05 on 1951 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3096e+05 for 1951 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 1.3098e+05 on 1951 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85067 for 1951 obs., Lambda: 0.001, Delta: 0.351\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85072 on 1951 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57277 for 1951 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 57275 on 1951 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43875 for 1951 obs., Lambda: 0.001, Delta: 0.234\n", "initial chi^2 43871 on 1951 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38125 for 1951 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38122 on 1951 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32721 for 1951 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32720 on 1951 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31746 for 1951 obs., Lambda: 0.001, Delta: 0.0298\n", "initial chi^2 31746 on 1951 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31301 for 1951 obs., Lambda: 0.001, Delta: 0.014\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31301 on 1951 obs.\n", "new chi^2 68688 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 30337 for 1951 obs., Lambda: 0.001, Delta: 0.0308\n", "initial chi^2 30335 on 1951 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6553.7 for 1951 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 6553.6 on 1951 obs.\n", "new chi^2 8022.9 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7989.5 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7134.1 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4822.7 for 1951 obs., Lambda: 0.01, Delta: 0.264\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4822.6 on 1951 obs.\n", "new chi^2 6220.3 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6135.2 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5872.3 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.22s, Chi**2: 4544.7 for 1951 obs., Lambda: 0.1, Delta: 0.0576\n", "initial chi^2 4544.8 on 1951 obs.\n", "new chi^2 5883.9 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5815.5 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5028.3 on 1951 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5028.27.4 stuck > chisq0 4544.75.4\n", " Cycle: 1, Time: 0.17s, Chi**2: 5028.3 for 1951 obs., Lambda: 100, Delta: -0.106\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 35855 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16792 for 4001 obs., Lambda: 0.001, Delta: 0.532\n", "initial chi^2 16792 on 4001 obs.\n", "new chi^2 18400 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18400 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18335 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18310 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17281 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16726 for 4001 obs., Lambda: 1, Delta: 0.0039\n", "initial chi^2 16727 on 4001 obs.\n", "new chi^2 18506 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16678 for 4001 obs., Lambda: 1, Delta: 0.00293\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_121.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:26,604] Finished trial#121 resulted in value: 8.475478466048354. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0935e+06 on 1889 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9488e+05 for 1889 obs., Lambda: 0.001, Delta: 0.822\n", "initial chi^2 1.9488e+05 on 1889 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9487e+05 for 1889 obs., Lambda: 0.001, Delta: 9.32e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.9353e+05 on 1889 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0521e+05 for 1889 obs., Lambda: 0.001, Delta: 0.77\n", "initial chi^2 2.0521e+05 on 1889 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9892e+05 for 1889 obs., Lambda: 0.001, Delta: 0.0306\n", "initial chi^2 1.9892e+05 on 1889 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9654e+05 for 1889 obs., Lambda: 0.001, Delta: 0.012\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9654e+05 on 1889 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7286e+05 for 1889 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7287e+05 on 1889 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3178e+05 for 1889 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 1.3179e+05 on 1889 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85737 for 1889 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85743 on 1889 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 57232 for 1889 obs., Lambda: 0.001, Delta: 0.333\n", "initial chi^2 57231 on 1889 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 43690 for 1889 obs., Lambda: 0.001, Delta: 0.237\n", "initial chi^2 43687 on 1889 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38092 for 1889 obs., Lambda: 0.001, Delta: 0.128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38090 on 1889 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32649 for 1889 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32648 on 1889 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31689 for 1889 obs., Lambda: 0.001, Delta: 0.0294\n", "initial chi^2 31688 on 1889 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31245 for 1889 obs., Lambda: 0.001, Delta: 0.014\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31245 on 1889 obs.\n", "new chi^2 66747 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 29716 for 1889 obs., Lambda: 0.001, Delta: 0.0489\n", "initial chi^2 29715 on 1889 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6411.1 for 1889 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 6411 on 1889 obs.\n", "new chi^2 8859.7 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8832 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7633.7 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 4719.3 for 1889 obs., Lambda: 0.01, Delta: 0.264\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4719.3 on 1889 obs.\n", "new chi^2 6089.3 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5975.1 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5715.8 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5781.1 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.23s, Chi**2: 4625 for 1889 obs., Lambda: 1, Delta: 0.02\n", "initial chi^2 4625 on 1889 obs.\n", "new chi^2 5747.5 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4561.7 for 1889 obs., Lambda: 1, Delta: 0.0137\n", "initial chi^2 4561.7 on 1889 obs.\n", "new chi^2 5722.9 on 1889 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4516.9 for 1889 obs., Lambda: 1, Delta: 0.00981\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 35557 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16743 for 4001 obs., Lambda: 0.001, Delta: 0.529\n", "initial chi^2 16743 on 4001 obs.\n", "new chi^2 18394 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18393 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18394 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18408 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17282 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.43s, Chi**2: 16684 for 4001 obs., Lambda: 1, Delta: 0.00351\n", "initial chi^2 16684 on 4001 obs.\n", "new chi^2 17271 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16643 for 4001 obs., Lambda: 1, Delta: 0.00247\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_122.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:31,724] Finished trial#122 resulted in value: 8.466646808210292. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2033e+06 on 2170 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9641e+05 for 2170 obs., Lambda: 0.001, Delta: 0.837\n", "initial chi^2 1.9641e+05 on 2170 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.964e+05 for 2170 obs., Lambda: 0.001, Delta: 1.08e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.011e+06 on 2170 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0508e+05 for 2170 obs., Lambda: 0.001, Delta: 0.797\n", "initial chi^2 2.0508e+05 on 2170 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9999e+05 for 2170 obs., Lambda: 0.001, Delta: 0.0248\n", "initial chi^2 1.9999e+05 on 2170 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9818e+05 for 2170 obs., Lambda: 0.001, Delta: 0.00902\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9818e+05 on 2170 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7392e+05 for 2170 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7393e+05 on 2170 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3142e+05 for 2170 obs., Lambda: 0.001, Delta: 0.244\n", "initial chi^2 1.3144e+05 on 2170 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 86219 for 2170 obs., Lambda: 0.001, Delta: 0.344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 86221 on 2170 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 59278 for 2170 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 59276 on 2170 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 45791 for 2170 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45788 on 2170 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 39611 for 2170 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39609 on 2170 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33799 for 2170 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 33798 on 2170 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32523 for 2170 obs., Lambda: 0.001, Delta: 0.0377\n", "initial chi^2 32522 on 2170 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31942 for 2170 obs., Lambda: 0.001, Delta: 0.0178\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31942 on 2170 obs.\n", "new chi^2 66857 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29259 for 2170 obs., Lambda: 0.001, Delta: 0.084\n", "initial chi^2 29258 on 2170 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6643.9 for 2170 obs., Lambda: 0.001, Delta: 0.773\n", "initial chi^2 6643.8 on 2170 obs.\n", "new chi^2 7589.4 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8162.1 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7890.1 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4982.7 for 2170 obs., Lambda: 0.01, Delta: 0.25\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4982.6 on 2170 obs.\n", "new chi^2 5490.5 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6334 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6094.5 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6110.8 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 4900.2 for 2170 obs., Lambda: 1, Delta: 0.0165\n", "initial chi^2 4900.2 on 2170 obs.\n", "new chi^2 6063.3 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4847.6 for 2170 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 4847.6 on 2170 obs.\n", "new chi^2 6041.4 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5314.3 on 2170 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5314.26.4 stuck > chisq0 4847.59.4\n", " Cycle: 2, Time: 0.16s, Chi**2: 5314.3 for 2170 obs., Lambda: 100, Delta: -0.0963\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 35786 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16753 for 4001 obs., Lambda: 0.001, Delta: 0.532\n", "initial chi^2 16753 on 4001 obs.\n", "new chi^2 18386 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18387 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18387 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18420 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17297 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 16691 for 4001 obs., Lambda: 1, Delta: 0.00366\n", "initial chi^2 16691 on 4001 obs.\n", "new chi^2 17286 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16655 for 4001 obs., Lambda: 1, Delta: 0.00218\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_123.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:36,878] Finished trial#123 resulted in value: 8.46973244822121. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2435e+06 on 2257 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9875e+05 for 2257 obs., Lambda: 0.001, Delta: 0.84\n", "initial chi^2 1.9875e+05 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9875e+05 for 2257 obs., Lambda: 0.001, Delta: 1.1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0415e+06 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0981e+05 for 2257 obs., Lambda: 0.001, Delta: 0.799\n", "initial chi^2 2.0981e+05 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0277e+05 for 2257 obs., Lambda: 0.001, Delta: 0.0336\n", "initial chi^2 2.0277e+05 on 2257 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.002e+05 for 2257 obs., Lambda: 0.001, Delta: 0.0127\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.002e+05 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7496e+05 for 2257 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.7497e+05 on 2257 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3143e+05 for 2257 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.3145e+05 on 2257 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85969 for 2257 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85971 on 2257 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 59172 for 2257 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 59169 on 2257 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 45632 for 2257 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 45628 on 2257 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39398 for 2257 obs., Lambda: 0.001, Delta: 0.137\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39395 on 2257 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33677 for 2257 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33675 on 2257 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32525 for 2257 obs., Lambda: 0.001, Delta: 0.0342\n", "initial chi^2 32524 on 2257 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 31993 for 2257 obs., Lambda: 0.001, Delta: 0.0163\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31993 on 2257 obs.\n", "new chi^2 58471 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 30499 for 2257 obs., Lambda: 0.001, Delta: 0.0467\n", "initial chi^2 30497 on 2257 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8408.3 for 2257 obs., Lambda: 0.001, Delta: 0.724\n", "initial chi^2 8408.6 on 2257 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7664.4 for 2257 obs., Lambda: 0.001, Delta: 0.0885\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7665.9 on 2257 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 7086.2 for 2257 obs., Lambda: 0.001, Delta: 0.0756\n", "initial chi^2 7086.4 on 2257 obs.\n", "new chi^2 7209.3 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7207.7 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7247.7 on 2257 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.19s, Chi**2: 7082.2 for 2257 obs., Lambda: 0.01, Delta: 0.000594\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 48030 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 20388 for 4001 obs., Lambda: 0.001, Delta: 0.576\n", "initial chi^2 20384 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18138 for 4001 obs., Lambda: 0.001, Delta: 0.11\n", "initial chi^2 18135 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17813 for 4001 obs., Lambda: 0.001, Delta: 0.0178\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_124.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:41,727] Finished trial#124 resulted in value: 8.7594178737782. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1019e+06 on 1933 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9578e+05 for 1933 obs., Lambda: 0.001, Delta: 0.822\n", "initial chi^2 1.9578e+05 on 1933 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9578e+05 for 1933 obs., Lambda: 0.001, Delta: 1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.0196e+05 on 1933 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.998e+05 for 1933 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 1.998e+05 on 1933 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9521e+05 for 1933 obs., Lambda: 0.001, Delta: 0.023\n", "initial chi^2 1.9521e+05 on 1933 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9426e+05 for 1933 obs., Lambda: 0.001, Delta: 0.00488\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9426e+05 on 1933 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7049e+05 for 1933 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.705e+05 on 1933 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2842e+05 for 1933 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2844e+05 on 1933 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83532 for 1933 obs., Lambda: 0.001, Delta: 0.35\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83534 on 1933 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57028 for 1933 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57026 on 1933 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43982 for 1933 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43978 on 1933 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38160 for 1933 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38157 on 1933 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32730 for 1933 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32728 on 1933 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31705 for 1933 obs., Lambda: 0.001, Delta: 0.0313\n", "initial chi^2 31704 on 1933 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31233 for 1933 obs., Lambda: 0.001, Delta: 0.0149\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31233 on 1933 obs.\n", "new chi^2 67126 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29279 for 1933 obs., Lambda: 0.001, Delta: 0.0625\n", "initial chi^2 29278 on 1933 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6399.3 for 1933 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6399.2 on 1933 obs.\n", "new chi^2 7273.7 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7246.5 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7032 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4778.4 for 1933 obs., Lambda: 0.01, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4778.4 on 1933 obs.\n", "new chi^2 5234.7 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6110.8 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5854.3 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4990.2 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.24s, Chi**2: 4698 for 1933 obs., Lambda: 1, Delta: 0.0168\n", "initial chi^2 4698 on 1933 obs.\n", "new chi^2 4973 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4625.3 for 1933 obs., Lambda: 1, Delta: 0.0155\n", "initial chi^2 4625.3 on 1933 obs.\n", "new chi^2 5829.5 on 1933 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4573.3 for 1933 obs., Lambda: 1, Delta: 0.0112\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 40383 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16822 for 4001 obs., Lambda: 0.001, Delta: 0.583\n", "initial chi^2 16822 on 4001 obs.\n", "new chi^2 18410 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18408 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18408 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18427 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18625 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16766 for 4001 obs., Lambda: 1, Delta: 0.00334\n", "initial chi^2 16766 on 4001 obs.\n", "new chi^2 18608 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16727 for 4001 obs., Lambda: 1, Delta: 0.00233\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_125.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:46,824] Finished trial#125 resulted in value: 8.487945063658511. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2083e+06 on 2178 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9704e+05 for 2178 obs., Lambda: 0.001, Delta: 0.837\n", "initial chi^2 1.9704e+05 on 2178 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9703e+05 for 2178 obs., Lambda: 0.001, Delta: 1.74e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0129e+06 on 2178 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0568e+05 for 2178 obs., Lambda: 0.001, Delta: 0.797\n", "initial chi^2 2.0568e+05 on 2178 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.0043e+05 for 2178 obs., Lambda: 0.001, Delta: 0.0255\n", "initial chi^2 2.0043e+05 on 2178 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9861e+05 for 2178 obs., Lambda: 0.001, Delta: 0.00906\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9861e+05 on 2178 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7418e+05 for 2178 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7419e+05 on 2178 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3139e+05 for 2178 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.3141e+05 on 2178 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 86066 for 2178 obs., Lambda: 0.001, Delta: 0.345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 86068 on 2178 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 59187 for 2178 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 59184 on 2178 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 45717 for 2178 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 45714 on 2178 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 39514 for 2178 obs., Lambda: 0.001, Delta: 0.136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39511 on 2178 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33713 for 2178 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 33711 on 2178 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32466 for 2178 obs., Lambda: 0.001, Delta: 0.0369\n", "initial chi^2 32466 on 2178 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31893 for 2178 obs., Lambda: 0.001, Delta: 0.0176\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31893 on 2178 obs.\n", "new chi^2 61659 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 30910 for 2178 obs., Lambda: 0.001, Delta: 0.0308\n", "initial chi^2 30908 on 2178 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8008.1 for 2178 obs., Lambda: 0.001, Delta: 0.741\n", "initial chi^2 8008.4 on 2178 obs.\n", "new chi^2 10155 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 10068 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9174.6 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 7357 for 2178 obs., Lambda: 0.01, Delta: 0.0813\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7356 on 2178 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6886.9 for 2178 obs., Lambda: 0.001, Delta: 0.0638\n", "initial chi^2 6886.7 on 2178 obs.\n", "new chi^2 7159.4 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7144.8 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7027.5 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.23s, Chi**2: 6750.4 for 2178 obs., Lambda: 0.01, Delta: 0.0198\n", "initial chi^2 6750.4 on 2178 obs.\n", "new chi^2 7091.9 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6861.7 on 2178 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.19s, Chi**2: 6761.4 for 2178 obs., Lambda: 0.1, Delta: -0.00163\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 44800 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 19961 for 4001 obs., Lambda: 0.001, Delta: 0.554\n", "initial chi^2 19958 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18091 for 4001 obs., Lambda: 0.001, Delta: 0.0935\n", "initial chi^2 18088 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17802 for 4001 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_126.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:51,587] Finished trial#126 resulted in value: 8.75677233092233. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.5257e+05 on 1677 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.6803e+05 for 1677 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.6803e+05 on 1677 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.6803e+05 for 1677 obs., Lambda: 0.001, Delta: 9.99e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 4.3964e+08 on 1677 obs.\n", "new chi^2 3.7527e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.3871e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8669e+13 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2986e+15 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.9746e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.97462e+14.4 stuck > chisq0 4.39637e+08.4\n", " Cycle: 0, Time: 0.17s, Chi**2: 4.9746e+14 for 1677 obs., Lambda: 100, Delta: -1.13e+06\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 4.3964e+08 on 1677 obs.\n", "new chi^2 3.7461e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.3904e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8643e+13 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2985e+15 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.974e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.97397e+14.4 stuck > chisq0 4.39637e+08.4\n", " Cycle: 0, Time: 0.14s, Chi**2: 4.974e+14 for 1677 obs., Lambda: 100, Delta: -1.13e+06\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 4.3964e+08 on 1677 obs.\n", "new chi^2 3.7461e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.3904e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8643e+13 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2985e+15 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.974e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.97397e+14.4 stuck > chisq0 4.39637e+08.4\n", " Cycle: 0, Time: 0.17s, Chi**2: 4.974e+14 for 1677 obs., Lambda: 100, Delta: -1.13e+06\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 4.3964e+08 on 1677 obs.\n", "new chi^2 3.7408e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.3839e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8724e+13 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2985e+15 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.9737e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.97373e+14.4 stuck > chisq0 4.39637e+08.4\n", " Cycle: 0, Time: 0.19s, Chi**2: 4.9737e+14 for 1677 obs., Lambda: 100, Delta: -1.13e+06\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 4.3964e+08 on 1677 obs.\n", "new chi^2 3.9009e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.3835e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.8731e+13 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2986e+15 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.9737e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.97373e+14.4 stuck > chisq0 4.39637e+08.4\n", " Cycle: 0, Time: 0.27s, Chi**2: 4.9737e+14 for 1677 obs., Lambda: 100, Delta: -1.13e+06\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4.3964e+08 on 1677 obs.\n", "new chi^2 3.9918e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8.4037e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 2.0012e+13 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.2941e+15 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4.9505e+14 on 1677 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4.95047e+14.4 stuck > chisq0 4.39637e+08.4\n", " Cycle: 0, Time: 0.49s, Chi**2: 4.9505e+14 for 1677 obs., Lambda: 100, Delta: -1.13e+06\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 9.2115e+09 on 4001 obs.\n", "new chi^2 1.0379e+16 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.4761e+16 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6.3051e+14 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 3.0656e+16 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1068e+16 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.10677e+16.4 stuck > chisq0 9.21154e+09.4\n", " Cycle: 0, Time: 1.12s, Chi**2: 1.1068e+16 for 4001 obs., Lambda: 100, Delta: -1.2e+06\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_127.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:43:56,395] Finished trial#127 resulted in value: 100.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0166e+06 on 1727 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9146e+05 for 1727 obs., Lambda: 0.001, Delta: 0.812\n", "initial chi^2 1.9146e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9146e+05 for 1727 obs., Lambda: 0.001, Delta: 8.64e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 8.3716e+05 on 1727 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 8.2457e+05 for 1727 obs., Lambda: 0.001, Delta: 0.015\n", "initial chi^2 8.2457e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 8.2457e+05 for 1727 obs., Lambda: 0.001, Delta: 5.26e-08\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.2457e+05 on 1727 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 8.0339e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0257\n", "initial chi^2 8.0339e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 7.7211e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0389\n", "initial chi^2 7.7211e+05 on 1727 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 7.3556e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0473\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.3556e+05 on 1727 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 6.9525e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0548\n", "initial chi^2 6.9525e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6.6265e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0469\n", "initial chi^2 6.6265e+05 on 1727 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 6.3986e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 6.3986e+05 on 1727 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 6.1834e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0336\n", "initial chi^2 6.1834e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 6.1044e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0128\n", "initial chi^2 6.1044e+05 on 1727 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 6.0751e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0048\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 6.0751e+05 on 1727 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 4.9291e+05 for 1727 obs., Lambda: 0.001, Delta: 0.189\n", "initial chi^2 4.9291e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 4.5303e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0809\n", "initial chi^2 4.5303e+05 on 1727 obs.\n", "new chi^2 4.6142e+05 on 1727 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 4.6146e+05 on 1727 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4.6165e+05 on 1727 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4.6283e+05 on 1727 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.605e+05 on 1727 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.22s, Chi**2: 4.533e+05 for 1727 obs., Lambda: 0.1, Delta: -0.000604\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 4.533e+05 on 1727 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 4.0103e+05 for 1727 obs., Lambda: 0.001, Delta: 0.115\n", "initial chi^2 4.0102e+05 on 1727 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 3.8254e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0461\n", "initial chi^2 3.8267e+05 on 1727 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 3.5471e+05 for 1727 obs., Lambda: 0.001, Delta: 0.0731\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9457e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.34s, Chi**2: 1.3388e+06 for 4001 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 1.3388e+06 on 4001 obs.\n", "new chi^2 2.0105e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.9683e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.7228e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.3925e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.61s, Chi**2: 1.2622e+06 for 4001 obs., Lambda: 0.1, Delta: 0.0572\n", "initial chi^2 1.2621e+06 on 4001 obs.\n", "new chi^2 1.3725e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.3467e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.2869e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.28689e+06.4 stuck > chisq0 1.26209e+06.4\n", " Cycle: 2, Time: 0.50s, Chi**2: 1.2869e+06 for 4001 obs., Lambda: 100, Delta: -0.0196\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_128.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:02,032] Finished trial#128 resulted in value: 1000000000.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1313e+06 on 1996 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9607e+05 for 1996 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.9607e+05 on 1996 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9607e+05 for 1996 obs., Lambda: 0.001, Delta: 9.72e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.4133e+05 on 1996 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 2.0167e+05 for 1996 obs., Lambda: 0.001, Delta: 0.786\n", "initial chi^2 2.0167e+05 on 1996 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.969e+05 for 1996 obs., Lambda: 0.001, Delta: 0.0236\n", "initial chi^2 1.969e+05 on 1996 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9551e+05 for 1996 obs., Lambda: 0.001, Delta: 0.00708\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9551e+05 on 1996 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7144e+05 for 1996 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7144e+05 on 1996 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2914e+05 for 1996 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2915e+05 on 1996 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84339 for 1996 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84341 on 1996 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57790 for 1996 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57788 on 1996 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44594 for 1996 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44591 on 1996 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38559 for 1996 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38556 on 1996 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33120 for 1996 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 33119 on 1996 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32063 for 1996 obs., Lambda: 0.001, Delta: 0.0319\n", "initial chi^2 32062 on 1996 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31575 for 1996 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31575 on 1996 obs.\n", "new chi^2 65543 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28568 for 1996 obs., Lambda: 0.001, Delta: 0.0952\n", "initial chi^2 28566 on 1996 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6380.1 for 1996 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 6380.2 on 1996 obs.\n", "new chi^2 7342.3 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7306 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7012 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4788.3 for 1996 obs., Lambda: 0.01, Delta: 0.249\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4788.2 on 1996 obs.\n", "new chi^2 5272.1 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6089.5 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5856.5 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5892.6 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4715.8 for 1996 obs., Lambda: 1, Delta: 0.0151\n", "initial chi^2 4715.8 on 1996 obs.\n", "new chi^2 5865.1 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4665.8 for 1996 obs., Lambda: 1, Delta: 0.0106\n", "initial chi^2 4665.8 on 1996 obs.\n", "new chi^2 5843.7 on 1996 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4629.3 for 1996 obs., Lambda: 1, Delta: 0.00783\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38445 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16768 for 4001 obs., Lambda: 0.001, Delta: 0.564\n", "initial chi^2 16768 on 4001 obs.\n", "new chi^2 18319 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18320 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18290 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18321 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18537 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16707 for 4001 obs., Lambda: 1, Delta: 0.00361\n", "initial chi^2 16707 on 4001 obs.\n", "new chi^2 18521 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16668 for 4001 obs., Lambda: 1, Delta: 0.00237\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_129.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:07,057] Finished trial#129 resulted in value: 8.472982926227248. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0778e+06 on 1871 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.955e+05 for 1871 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.955e+05 on 1871 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.955e+05 for 1871 obs., Lambda: 0.001, Delta: 1.02e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.8561e+05 on 1871 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9771e+05 for 1871 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 1.9771e+05 on 1871 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9393e+05 for 1871 obs., Lambda: 0.001, Delta: 0.0191\n", "initial chi^2 1.9393e+05 on 1871 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9335e+05 for 1871 obs., Lambda: 0.001, Delta: 0.00297\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9335e+05 on 1871 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6974e+05 for 1871 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6975e+05 on 1871 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2762e+05 for 1871 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2764e+05 on 1871 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 82608 for 1871 obs., Lambda: 0.001, Delta: 0.353\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 82611 on 1871 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56334 for 1871 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 56332 on 1871 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 43464 for 1871 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 43460 on 1871 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 37826 for 1871 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 37823 on 1871 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32389 for 1871 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32388 on 1871 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31380 for 1871 obs., Lambda: 0.001, Delta: 0.0311\n", "initial chi^2 31380 on 1871 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30919 for 1871 obs., Lambda: 0.001, Delta: 0.0147\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 30918 on 1871 obs.\n", "new chi^2 67661 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29791 for 1871 obs., Lambda: 0.001, Delta: 0.0365\n", "initial chi^2 29789 on 1871 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6407 for 1871 obs., Lambda: 0.001, Delta: 0.785\n", "initial chi^2 6406.9 on 1871 obs.\n", "new chi^2 7256.5 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7231.9 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7001.8 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4732.7 for 1871 obs., Lambda: 0.01, Delta: 0.261\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4732.6 on 1871 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 4665.5 for 1871 obs., Lambda: 0.001, Delta: 0.0142\n", "initial chi^2 4665.5 on 1871 obs.\n", "new chi^2 4835.8 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4830.7 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5296.6 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6115.4 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5128 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5157.5 on 1871 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5157.53.4 stuck > chisq0 4665.53.4\n", " Cycle: 1, Time: 0.26s, Chi**2: 5157.5 for 1871 obs., Lambda: 100, Delta: -0.105\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 43701 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 17142 for 4001 obs., Lambda: 0.001, Delta: 0.608\n", "initial chi^2 17141 on 4001 obs.\n", "new chi^2 18518 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18513 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18361 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18287 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18554 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 17024 for 4001 obs., Lambda: 1, Delta: 0.00678\n", "initial chi^2 17025 on 4001 obs.\n", "new chi^2 18515 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17667 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17667.4 stuck > chisq0 17024.5.4\n", " Cycle: 2, Time: 0.22s, Chi**2: 17667 for 4001 obs., Lambda: 100, Delta: -0.0377\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_130.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:12,294] Finished trial#130 resulted in value: 8.56314829065466. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0684e+06 on 1831 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9501e+05 for 1831 obs., Lambda: 0.001, Delta: 0.817\n", "initial chi^2 1.9501e+05 on 1831 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9501e+05 for 1831 obs., Lambda: 0.001, Delta: 1.62e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.7741e+05 on 1831 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0307e+05 for 1831 obs., Lambda: 0.001, Delta: 0.769\n", "initial chi^2 2.0307e+05 on 1831 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9742e+05 for 1831 obs., Lambda: 0.001, Delta: 0.0278\n", "initial chi^2 1.9742e+05 on 1831 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9538e+05 for 1831 obs., Lambda: 0.001, Delta: 0.0103\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9538e+05 on 1831 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7149e+05 for 1831 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.715e+05 on 1831 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2993e+05 for 1831 obs., Lambda: 0.001, Delta: 0.242\n", "initial chi^2 1.2994e+05 on 1831 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84444 for 1831 obs., Lambda: 0.001, Delta: 0.35\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 84448 on 1831 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56902 for 1831 obs., Lambda: 0.001, Delta: 0.326\n", "initial chi^2 56901 on 1831 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43653 for 1831 obs., Lambda: 0.001, Delta: 0.233\n", "initial chi^2 43650 on 1831 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 37976 for 1831 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 37973 on 1831 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32578 for 1831 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32577 on 1831 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31570 for 1831 obs., Lambda: 0.001, Delta: 0.0309\n", "initial chi^2 31569 on 1831 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31110 for 1831 obs., Lambda: 0.001, Delta: 0.0145\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31110 on 1831 obs.\n", "new chi^2 78738 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34060 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 9605.4 for 1831 obs., Lambda: 0.01, Delta: 0.691\n", "initial chi^2 9606.3 on 1831 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5397.5 for 1831 obs., Lambda: 0.01, Delta: 0.438\n", "initial chi^2 5397.8 on 1831 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 5178.8 for 1831 obs., Lambda: 0.01, Delta: 0.0406\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5179.3 on 1831 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 5052 for 1831 obs., Lambda: 0.001, Delta: 0.0246\n", "initial chi^2 5052.1 on 1831 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 5045.3 for 1831 obs., Lambda: 0.001, Delta: 0.00135\n", "initial chi^2 5045.5 on 1831 obs.\n", "new chi^2 6769.8 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6768.9 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6759.7 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6688.1 on 1831 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 5028.6 for 1831 obs., Lambda: 0.01, Delta: 0.00335\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 63149 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 28946 for 4001 obs., Lambda: 0.001, Delta: 0.542\n", "initial chi^2 28940 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21334 for 4001 obs., Lambda: 0.001, Delta: 0.263\n", "initial chi^2 21331 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19912 for 4001 obs., Lambda: 0.001, Delta: 0.0665\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_131.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:17,103] Finished trial#131 resulted in value: 9.261064266306969. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.225e+06 on 2210 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9862e+05 for 2210 obs., Lambda: 0.001, Delta: 0.838\n", "initial chi^2 1.9862e+05 on 2210 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9862e+05 for 2210 obs., Lambda: 0.001, Delta: 1.08e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0222e+06 on 2210 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.1066e+05 for 2210 obs., Lambda: 0.001, Delta: 0.794\n", "initial chi^2 2.1066e+05 on 2210 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.0424e+05 for 2210 obs., Lambda: 0.001, Delta: 0.0305\n", "initial chi^2 2.0424e+05 on 2210 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 2.0176e+05 for 2210 obs., Lambda: 0.001, Delta: 0.0121\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.0176e+05 on 2210 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7649e+05 for 2210 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.765e+05 on 2210 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3284e+05 for 2210 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.3286e+05 on 2210 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 87079 for 2210 obs., Lambda: 0.001, Delta: 0.345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 87081 on 2210 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 59882 for 2210 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 59879 on 2210 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 46120 for 2210 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 46115 on 2210 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 39736 for 2210 obs., Lambda: 0.001, Delta: 0.138\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39733 on 2210 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33898 for 2210 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 33896 on 2210 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32675 for 2210 obs., Lambda: 0.001, Delta: 0.036\n", "initial chi^2 32674 on 2210 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 32110 for 2210 obs., Lambda: 0.001, Delta: 0.0173\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 32110 on 2210 obs.\n", "new chi^2 57035 on 2210 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 30794 for 2210 obs., Lambda: 0.001, Delta: 0.041\n", "initial chi^2 30792 on 2210 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 8304.8 for 2210 obs., Lambda: 0.001, Delta: 0.73\n", "initial chi^2 8305.2 on 2210 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7639.7 for 2210 obs., Lambda: 0.001, Delta: 0.0801\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7641.2 on 2210 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 7022.5 for 2210 obs., Lambda: 0.001, Delta: 0.081\n", "initial chi^2 7022.7 on 2210 obs.\n", "new chi^2 7152 on 2210 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7148.1 on 2210 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7187.7 on 2210 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.20s, Chi**2: 7015 for 2210 obs., Lambda: 0.01, Delta: 0.00109\n", "initial chi^2 7015 on 2210 obs.\n", "new chi^2 7210.8 on 2210 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7171.3 on 2210 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.17s, Chi**2: 7019.2 for 2210 obs., Lambda: 0.1, Delta: -0.000592\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 48184 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 20354 for 4001 obs., Lambda: 0.001, Delta: 0.578\n", "initial chi^2 20350 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18127 for 4001 obs., Lambda: 0.001, Delta: 0.109\n", "initial chi^2 18124 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17808 for 4001 obs., Lambda: 0.001, Delta: 0.0174\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_132.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:21,858] Finished trial#132 resulted in value: 8.758250574766228. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0426e+06 on 1807 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.8504e+05 for 1807 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.8504e+05 on 1807 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.8504e+05 for 1807 obs., Lambda: 0.001, Delta: 1.39e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.5638e+05 on 1807 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.9358e+05 for 1807 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 1.9358e+05 on 1807 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8579e+05 for 1807 obs., Lambda: 0.001, Delta: 0.0403\n", "initial chi^2 1.8579e+05 on 1807 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.8397e+05 for 1807 obs., Lambda: 0.001, Delta: 0.00977\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.8397e+05 on 1807 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6652e+05 for 1807 obs., Lambda: 0.001, Delta: 0.0949\n", "initial chi^2 1.6652e+05 on 1807 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3943e+05 for 1807 obs., Lambda: 0.001, Delta: 0.163\n", "initial chi^2 1.3942e+05 on 1807 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.103e+05 for 1807 obs., Lambda: 0.001, Delta: 0.209\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.103e+05 on 1807 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 87392 for 1807 obs., Lambda: 0.001, Delta: 0.208\n", "initial chi^2 87402 on 1807 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 76397 for 1807 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 76409 on 1807 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 74862 for 1807 obs., Lambda: 0.001, Delta: 0.0202\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 74880 on 1807 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 69177 for 1807 obs., Lambda: 0.001, Delta: 0.0762\n", "initial chi^2 69182 on 1807 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 62152 for 1807 obs., Lambda: 0.001, Delta: 0.102\n", "initial chi^2 62150 on 1807 obs.\n", "new chi^2 63297 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 63285 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 63109 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.12s, Chi**2: 61878 for 1807 obs., Lambda: 0.001, Delta: 0.00438\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 61876 on 1807 obs.\n", "new chi^2 2.5876e+05 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.537e+05 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.908e+05 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.73s, Chi**2: 40758 for 1807 obs., Lambda: 0.1, Delta: 0.341\n", "initial chi^2 40759 on 1807 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 22476 for 1807 obs., Lambda: 0.1, Delta: 0.449\n", "initial chi^2 22478 on 1807 obs.\n", "new chi^2 30013 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 22882 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 22929 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 22098 for 1807 obs., Lambda: 1, Delta: 0.0169\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 22098 on 1807 obs.\n", "new chi^2 32214 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 28535 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 22538 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 22573 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 21737 for 1807 obs., Lambda: 1, Delta: 0.0163\n", "initial chi^2 21736 on 1807 obs.\n", "new chi^2 22491 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.10s, Chi**2: 21446 for 1807 obs., Lambda: 1, Delta: 0.0134\n", "initial chi^2 21445 on 1807 obs.\n", "new chi^2 22420 on 1807 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.10s, Chi**2: 21207 for 1807 obs., Lambda: 1, Delta: 0.0111\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 3.3533e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 1.0101e+05 for 4001 obs., Lambda: 0.001, Delta: 0.699\n", "initial chi^2 1.0105e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.19s, Chi**2: 30720 for 4001 obs., Lambda: 0.001, Delta: 0.696\n", "initial chi^2 30707 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 21717 for 4001 obs., Lambda: 0.001, Delta: 0.293\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_133.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:26,970] Finished trial#133 resulted in value: 9.67284502843702. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1342e+06 on 1997 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9597e+05 for 1997 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.9597e+05 on 1997 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9597e+05 for 1997 obs., Lambda: 0.001, Delta: 9.69e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 8 variables:\n", "initial chi^2 9.1888e+05 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0301e+05 for 1997 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 2.0301e+05 on 1997 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.961e+05 for 1997 obs., Lambda: 0.001, Delta: 0.034\n", "initial chi^2 1.961e+05 on 1997 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9517e+05 for 1997 obs., Lambda: 0.001, Delta: 0.00477\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.9517e+05 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.719e+05 for 1997 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.7191e+05 on 1997 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.305e+05 for 1997 obs., Lambda: 0.001, Delta: 0.241\n", "initial chi^2 1.3052e+05 on 1997 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 85999 for 1997 obs., Lambda: 0.001, Delta: 0.341\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 86002 on 1997 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 58913 for 1997 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 58911 on 1997 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 45492 for 1997 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 45488 on 1997 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 39329 for 1997 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 39326 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33623 for 1997 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 33621 on 1997 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32427 for 1997 obs., Lambda: 0.001, Delta: 0.0355\n", "initial chi^2 32426 on 1997 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31875 for 1997 obs., Lambda: 0.001, Delta: 0.017\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 16 variables:\n", "initial chi^2 31875 on 1997 obs.\n", "new chi^2 66232 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28727 for 1997 obs., Lambda: 0.001, Delta: 0.0987\n", "initial chi^2 28726 on 1997 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6423.1 for 1997 obs., Lambda: 0.001, Delta: 0.776\n", "initial chi^2 6423.2 on 1997 obs.\n", "new chi^2 7390.1 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7352.2 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7048.9 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4811.3 for 1997 obs., Lambda: 0.01, Delta: 0.251\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 4811.2 on 1997 obs.\n", "new chi^2 5339.7 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6179.7 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5930.7 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5932.5 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 4730.3 for 1997 obs., Lambda: 1, Delta: 0.0168\n", "initial chi^2 4730.3 on 1997 obs.\n", "new chi^2 5888.4 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4678.8 for 1997 obs., Lambda: 1, Delta: 0.0109\n", "initial chi^2 4678.8 on 1997 obs.\n", "new chi^2 5867.7 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4643 for 1997 obs., Lambda: 1, Delta: 0.00765\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 37208 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 17105 for 4001 obs., Lambda: 0.001, Delta: 0.54\n", "initial chi^2 17105 on 4001 obs.\n", "new chi^2 18652 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18652 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18652 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18683 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18827 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17802 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17801.9.4 stuck > chisq0 17105.4\n", " Cycle: 1, Time: 0.38s, Chi**2: 17802 for 4001 obs., Lambda: 100, Delta: -0.0407\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_134.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:31,868] Finished trial#134 resulted in value: 8.583366330702324. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1273e+06 on 1997 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9602e+05 for 1997 obs., Lambda: 0.001, Delta: 0.826\n", "initial chi^2 1.9602e+05 on 1997 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9602e+05 for 1997 obs., Lambda: 0.001, Delta: 1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.3915e+05 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0392e+05 for 1997 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 2.0392e+05 on 1997 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9883e+05 for 1997 obs., Lambda: 0.001, Delta: 0.025\n", "initial chi^2 1.9883e+05 on 1997 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9704e+05 for 1997 obs., Lambda: 0.001, Delta: 0.00897\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9704e+05 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7295e+05 for 1997 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7295e+05 on 1997 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3063e+05 for 1997 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.3065e+05 on 1997 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85326 for 1997 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85329 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58479 for 1997 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 58477 on 1997 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 45143 for 1997 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 45140 on 1997 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 39125 for 1997 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39123 on 1997 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33411 for 1997 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 33409 on 1997 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32216 for 1997 obs., Lambda: 0.001, Delta: 0.0357\n", "initial chi^2 32216 on 1997 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31667 for 1997 obs., Lambda: 0.001, Delta: 0.017\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31667 on 1997 obs.\n", "new chi^2 68105 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 29966 for 1997 obs., Lambda: 0.001, Delta: 0.0537\n", "initial chi^2 29964 on 1997 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6600.8 for 1997 obs., Lambda: 0.001, Delta: 0.78\n", "initial chi^2 6600.7 on 1997 obs.\n", "new chi^2 7458.3 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7431.6 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7196 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4917.9 for 1997 obs., Lambda: 0.01, Delta: 0.255\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4917.9 on 1997 obs.\n", "new chi^2 5361.2 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6268.6 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5992 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.17s, Chi**2: 4631.8 for 1997 obs., Lambda: 0.1, Delta: 0.0582\n", "initial chi^2 4631.8 on 1997 obs.\n", "new chi^2 5983.8 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5909.9 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4602.9 for 1997 obs., Lambda: 1, Delta: 0.00625\n", "initial chi^2 4602.9 on 1997 obs.\n", "new chi^2 5881 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5076.6 on 1997 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5076.57.4 stuck > chisq0 4602.9.4\n", " Cycle: 2, Time: 0.12s, Chi**2: 5076.6 for 1997 obs., Lambda: 100, Delta: -0.103\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 40474 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16793 for 4001 obs., Lambda: 0.001, Delta: 0.585\n", "initial chi^2 16792 on 4001 obs.\n", "new chi^2 18394 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18393 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18331 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18322 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18546 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.43s, Chi**2: 16727 for 4001 obs., Lambda: 1, Delta: 0.00392\n", "initial chi^2 16727 on 4001 obs.\n", "new chi^2 18542 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16681 for 4001 obs., Lambda: 1, Delta: 0.00273\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_135.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:37,192] Finished trial#135 resulted in value: 8.476399381862997. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.4395e+05 on 1732 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.5447e+05 for 1732 obs., Lambda: 0.001, Delta: 0.836\n", "initial chi^2 1.5447e+05 on 1732 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.5447e+05 for 1732 obs., Lambda: 0.001, Delta: 1.13e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.0085e+05 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.598e+05 for 1732 obs., Lambda: 0.001, Delta: 0.8\n", "initial chi^2 1.598e+05 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5593e+05 for 1732 obs., Lambda: 0.001, Delta: 0.0242\n", "initial chi^2 1.5593e+05 on 1732 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 1.5461e+05 for 1732 obs., Lambda: 0.001, Delta: 0.00849\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.5461e+05 on 1732 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 1.3461e+05 for 1732 obs., Lambda: 0.001, Delta: 0.129\n", "initial chi^2 1.3462e+05 on 1732 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 98038 for 1732 obs., Lambda: 0.001, Delta: 0.272\n", "initial chi^2 98058 on 1732 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 60408 for 1732 obs., Lambda: 0.001, Delta: 0.384\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 60405 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 40480 for 1732 obs., Lambda: 0.001, Delta: 0.33\n", "initial chi^2 40480 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 30525 for 1732 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 30523 on 1732 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 26534 for 1732 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 26533 on 1732 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 24001 for 1732 obs., Lambda: 0.001, Delta: 0.0954\n", "initial chi^2 24000 on 1732 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 23204 for 1732 obs., Lambda: 0.001, Delta: 0.0331\n", "initial chi^2 23204 on 1732 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 22795 for 1732 obs., Lambda: 0.001, Delta: 0.0176\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 20 variables:\n", "initial chi^2 22795 on 1732 obs.\n", "new chi^2 24730 on 1732 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.09s, Chi**2: 12619 for 1732 obs., Lambda: 0.001, Delta: 0.446\n", "initial chi^2 12619 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5888 for 1732 obs., Lambda: 0.001, Delta: 0.533\n", "initial chi^2 5888.8 on 1732 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 3909.5 for 1732 obs., Lambda: 0.001, Delta: 0.336\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 3909.7 on 1732 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3568 for 1732 obs., Lambda: 0.001, Delta: 0.0874\n", "initial chi^2 3568.1 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 3535.6 for 1732 obs., Lambda: 0.001, Delta: 0.0091\n", "initial chi^2 3535.7 on 1732 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 3527.4 for 1732 obs., Lambda: 0.001, Delta: 0.00234\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 24 variables:\n", "initial chi^2 77270 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 24819 for 4001 obs., Lambda: 0.001, Delta: 0.679\n", "initial chi^2 24814 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 20372 for 4001 obs., Lambda: 0.001, Delta: 0.179\n", "initial chi^2 20370 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 18248 for 4001 obs., Lambda: 0.001, Delta: 0.104\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_136.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:41,440] Finished trial#136 resulted in value: 8.865577443719246. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0673e+06 on 1837 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9526e+05 for 1837 obs., Lambda: 0.001, Delta: 0.817\n", "initial chi^2 1.9526e+05 on 1837 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9525e+05 for 1837 obs., Lambda: 0.001, Delta: 8.89e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.7302e+05 on 1837 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.997e+05 for 1837 obs., Lambda: 0.001, Delta: 0.771\n", "initial chi^2 1.997e+05 on 1837 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9496e+05 for 1837 obs., Lambda: 0.001, Delta: 0.0237\n", "initial chi^2 1.9496e+05 on 1837 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9398e+05 for 1837 obs., Lambda: 0.001, Delta: 0.00504\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9398e+05 on 1837 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6867e+05 for 1837 obs., Lambda: 0.001, Delta: 0.13\n", "initial chi^2 1.6869e+05 on 1837 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2568e+05 for 1837 obs., Lambda: 0.001, Delta: 0.255\n", "initial chi^2 1.2572e+05 on 1837 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 89882 for 1837 obs., Lambda: 0.001, Delta: 0.285\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 89909 on 1837 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 76480 for 1837 obs., Lambda: 0.001, Delta: 0.149\n", "initial chi^2 76489 on 1837 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 74007 for 1837 obs., Lambda: 0.001, Delta: 0.0325\n", "initial chi^2 74009 on 1837 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 73818 for 1837 obs., Lambda: 0.001, Delta: 0.00258\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 73818 on 1837 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 69717 for 1837 obs., Lambda: 0.001, Delta: 0.0556\n", "initial chi^2 69718 on 1837 obs.\n", "new chi^2 70250 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 70250 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 70233 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.14s, Chi**2: 70109 for 1837 obs., Lambda: 0.01, Delta: -0.00562\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 70110 on 1837 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 41054 for 1837 obs., Lambda: 0.001, Delta: 0.414\n", "initial chi^2 41060 on 1837 obs.\n", "new chi^2 80785 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 79962 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 72354 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 45490 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.21s, Chi**2: 35744 for 1837 obs., Lambda: 0.1, Delta: 0.129\n", "initial chi^2 35742 on 1837 obs.\n", "new chi^2 47604 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.13s, Chi**2: 33922 for 1837 obs., Lambda: 0.1, Delta: 0.0509\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 33919 on 1837 obs.\n", "new chi^2 97503 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 87245 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 47857 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.19s, Chi**2: 33250 for 1837 obs., Lambda: 0.1, Delta: 0.0197\n", "initial chi^2 33246 on 1837 obs.\n", "new chi^2 47297 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.12s, Chi**2: 32964 for 1837 obs., Lambda: 0.1, Delta: 0.00847\n", "initial chi^2 32960 on 1837 obs.\n", "new chi^2 46788 on 1837 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.11s, Chi**2: 32828 for 1837 obs., Lambda: 0.1, Delta: 0.00399\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 1.8293e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.5206e+05 for 4001 obs., Lambda: 0.001, Delta: 0.169\n", "initial chi^2 1.5207e+05 on 4001 obs.\n", "new chi^2 1.562e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.5603e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.5448e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.30s, Chi**2: 1.4523e+05 for 4001 obs., Lambda: 0.01, Delta: 0.045\n", "initial chi^2 1.4522e+05 on 4001 obs.\n", "new chi^2 1.5208e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 1.4437e+05 for 4001 obs., Lambda: 0.01, Delta: 0.00585\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_137.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:46,176] Finished trial#137 resulted in value: 24.936437692744086. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2075e+06 on 2180 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9864e+05 for 2180 obs., Lambda: 0.001, Delta: 0.835\n", "initial chi^2 1.9864e+05 on 2180 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9864e+05 for 2180 obs., Lambda: 0.001, Delta: 1.05e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.0109e+06 on 2180 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0707e+05 for 2180 obs., Lambda: 0.001, Delta: 0.795\n", "initial chi^2 2.0707e+05 on 2180 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9986e+05 for 2180 obs., Lambda: 0.001, Delta: 0.0348\n", "initial chi^2 1.9986e+05 on 2180 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9772e+05 for 2180 obs., Lambda: 0.001, Delta: 0.0107\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9772e+05 on 2180 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7281e+05 for 2180 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.7282e+05 on 2180 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2945e+05 for 2180 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.2947e+05 on 2180 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84414 for 2180 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84415 on 2180 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 58200 for 2180 obs., Lambda: 0.001, Delta: 0.311\n", "initial chi^2 58197 on 2180 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44942 for 2180 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44938 on 2180 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38857 for 2180 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38854 on 2180 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33257 for 2180 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 33256 on 2180 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32174 for 2180 obs., Lambda: 0.001, Delta: 0.0325\n", "initial chi^2 32173 on 2180 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31676 for 2180 obs., Lambda: 0.001, Delta: 0.0154\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31676 on 2180 obs.\n", "new chi^2 59065 on 2180 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 31733 for 2180 obs., Lambda: 0.001, Delta: -0.00181\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 31731 on 2180 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 8340 for 2180 obs., Lambda: 0.001, Delta: 0.737\n", "initial chi^2 8340.4 on 2180 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 7404 for 2180 obs., Lambda: 0.001, Delta: 0.112\n", "initial chi^2 7405.1 on 2180 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 6864.7 for 2180 obs., Lambda: 0.001, Delta: 0.073\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 49240 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 20170 for 4001 obs., Lambda: 0.001, Delta: 0.59\n", "initial chi^2 20167 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18101 for 4001 obs., Lambda: 0.001, Delta: 0.102\n", "initial chi^2 18098 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17799 for 4001 obs., Lambda: 0.001, Delta: 0.0165\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_138.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:50,713] Finished trial#138 resulted in value: 8.755934426863549. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.089e+06 on 1907 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9566e+05 for 1907 obs., Lambda: 0.001, Delta: 0.82\n", "initial chi^2 1.9566e+05 on 1907 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9566e+05 for 1907 obs., Lambda: 0.001, Delta: 2.2e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 9.0563e+05 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0055e+05 for 1907 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 2.0055e+05 on 1907 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9608e+05 for 1907 obs., Lambda: 0.001, Delta: 0.0223\n", "initial chi^2 1.9608e+05 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9451e+05 for 1907 obs., Lambda: 0.001, Delta: 0.00805\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9451e+05 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7024e+05 for 1907 obs., Lambda: 0.001, Delta: 0.125\n", "initial chi^2 1.7025e+05 on 1907 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2736e+05 for 1907 obs., Lambda: 0.001, Delta: 0.252\n", "initial chi^2 1.2738e+05 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 81514 for 1907 obs., Lambda: 0.001, Delta: 0.36\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 81516 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 55487 for 1907 obs., Lambda: 0.001, Delta: 0.319\n", "initial chi^2 55485 on 1907 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 42855 for 1907 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 42851 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 37588 for 1907 obs., Lambda: 0.001, Delta: 0.123\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 37585 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32099 for 1907 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 32098 on 1907 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31096 for 1907 obs., Lambda: 0.001, Delta: 0.0312\n", "initial chi^2 31095 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 30646 for 1907 obs., Lambda: 0.001, Delta: 0.0145\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 30645 on 1907 obs.\n", "new chi^2 59555 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 27472 for 1907 obs., Lambda: 0.001, Delta: 0.104\n", "initial chi^2 27471 on 1907 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6535 for 1907 obs., Lambda: 0.001, Delta: 0.762\n", "initial chi^2 6533.9 on 1907 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 5787 for 1907 obs., Lambda: 0.001, Delta: 0.114\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 5787 on 1907 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 5488.3 for 1907 obs., Lambda: 0.001, Delta: 0.0516\n", "initial chi^2 5488.4 on 1907 obs.\n", "new chi^2 5618.4 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 5612.3 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5564.3 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.21s, Chi**2: 5430.2 for 1907 obs., Lambda: 0.01, Delta: 0.0106\n", "initial chi^2 5430.2 on 1907 obs.\n", "new chi^2 5594.5 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5489.3 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.16s, Chi**2: 5433.3 for 1907 obs., Lambda: 0.1, Delta: -0.000558\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 46777 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 18714 for 4001 obs., Lambda: 0.001, Delta: 0.6\n", "initial chi^2 18714 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 17637 for 4001 obs., Lambda: 0.001, Delta: 0.0576\n", "initial chi^2 17634 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 17473 for 4001 obs., Lambda: 0.001, Delta: 0.00913\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_139.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:55,724] Finished trial#139 resulted in value: 8.675474011636492. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0162e+06 on 1717 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9337e+05 for 1717 obs., Lambda: 0.001, Delta: 0.81\n", "initial chi^2 1.9337e+05 on 1717 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9336e+05 for 1717 obs., Lambda: 0.001, Delta: 2.11e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_140.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:44:57,964] Finished trial#140 resulted in value: 43.295710123481314. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2235e+06 on 2205 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9817e+05 for 2205 obs., Lambda: 0.001, Delta: 0.838\n", "initial chi^2 1.9817e+05 on 2205 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9817e+05 for 2205 obs., Lambda: 0.001, Delta: 1.92e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.0116e+06 on 2205 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0836e+05 for 2205 obs., Lambda: 0.001, Delta: 0.794\n", "initial chi^2 2.0836e+05 on 2205 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0243e+05 for 2205 obs., Lambda: 0.001, Delta: 0.0285\n", "initial chi^2 2.0243e+05 on 2205 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 2.0043e+05 for 2205 obs., Lambda: 0.001, Delta: 0.00986\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 2.0043e+05 on 2205 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7567e+05 for 2205 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 1.7568e+05 on 2205 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3242e+05 for 2205 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.3244e+05 on 2205 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 86730 for 2205 obs., Lambda: 0.001, Delta: 0.345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 86732 on 2205 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 59632 for 2205 obs., Lambda: 0.001, Delta: 0.312\n", "initial chi^2 59629 on 2205 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 45961 for 2205 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 45957 on 2205 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 39713 for 2205 obs., Lambda: 0.001, Delta: 0.136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 39710 on 2205 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33874 for 2205 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 33872 on 2205 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32646 for 2205 obs., Lambda: 0.001, Delta: 0.0362\n", "initial chi^2 32645 on 2205 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 32079 for 2205 obs., Lambda: 0.001, Delta: 0.0173\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 32079 on 2205 obs.\n", "new chi^2 73740 on 2205 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 33843 on 2205 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.18s, Chi**2: 10043 for 2205 obs., Lambda: 0.01, Delta: 0.687\n", "initial chi^2 10044 on 2205 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5861.3 for 2205 obs., Lambda: 0.01, Delta: 0.416\n", "initial chi^2 5861.6 on 2205 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 5563 for 2205 obs., Lambda: 0.01, Delta: 0.0509\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 5563.6 on 2205 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 5305.5 for 2205 obs., Lambda: 0.001, Delta: 0.0464\n", "initial chi^2 5305.6 on 2205 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 5268.1 for 2205 obs., Lambda: 0.001, Delta: 0.00707\n", "initial chi^2 5268.3 on 2205 obs.\n", "new chi^2 6872.3 on 2205 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6871 on 2205 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6863.2 on 2205 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6556.2 on 2205 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.24s, Chi**2: 5242.9 for 2205 obs., Lambda: 0.01, Delta: 0.00482\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 59621 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 28949 for 4001 obs., Lambda: 0.001, Delta: 0.514\n", "initial chi^2 28944 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 21525 for 4001 obs., Lambda: 0.001, Delta: 0.256\n", "initial chi^2 21522 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 20097 for 4001 obs., Lambda: 0.001, Delta: 0.0662\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_141.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:03,015] Finished trial#141 resulted in value: 9.303967462789998. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0951e+06 on 1894 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9531e+05 for 1894 obs., Lambda: 0.001, Delta: 0.822\n", "initial chi^2 1.9531e+05 on 1894 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.953e+05 for 1894 obs., Lambda: 0.001, Delta: 9.1e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.9536e+05 on 1894 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0293e+05 for 1894 obs., Lambda: 0.001, Delta: 0.773\n", "initial chi^2 2.0293e+05 on 1894 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9651e+05 for 1894 obs., Lambda: 0.001, Delta: 0.0316\n", "initial chi^2 1.9651e+05 on 1894 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9451e+05 for 1894 obs., Lambda: 0.001, Delta: 0.0102\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9451e+05 on 1894 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.705e+05 for 1894 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7051e+05 on 1894 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2858e+05 for 1894 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.286e+05 on 1894 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83379 for 1894 obs., Lambda: 0.001, Delta: 0.352\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83382 on 1894 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 56599 for 1894 obs., Lambda: 0.001, Delta: 0.321\n", "initial chi^2 56597 on 1894 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43599 for 1894 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 43595 on 1894 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 37916 for 1894 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 37913 on 1894 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32552 for 1894 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 32551 on 1894 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31516 for 1894 obs., Lambda: 0.001, Delta: 0.0318\n", "initial chi^2 31516 on 1894 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31043 for 1894 obs., Lambda: 0.001, Delta: 0.015\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31043 on 1894 obs.\n", "new chi^2 68707 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 30325 for 1894 obs., Lambda: 0.001, Delta: 0.0231\n", "initial chi^2 30323 on 1894 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6503.7 for 1894 obs., Lambda: 0.001, Delta: 0.786\n", "initial chi^2 6503.7 on 1894 obs.\n", "new chi^2 7285.4 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7255.4 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7082.7 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4789.4 for 1894 obs., Lambda: 0.01, Delta: 0.264\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4789.4 on 1894 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 4729.1 for 1894 obs., Lambda: 0.001, Delta: 0.0126\n", "initial chi^2 4729.1 on 1894 obs.\n", "new chi^2 4913.7 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4909.5 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4871.3 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6202.3 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5199.6 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.28s, Chi**2: 4719 for 1894 obs., Lambda: 1, Delta: 0.00214\n", "initial chi^2 4719 on 1894 obs.\n", "new chi^2 5197.1 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5213.9 on 1894 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5213.87.4 stuck > chisq0 4719.4\n", " Cycle: 2, Time: 0.13s, Chi**2: 5213.9 for 1894 obs., Lambda: 100, Delta: -0.105\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 40669 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 17144 for 4001 obs., Lambda: 0.001, Delta: 0.578\n", "initial chi^2 17143 on 4001 obs.\n", "new chi^2 18494 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18490 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18341 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18271 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18539 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 17014 for 4001 obs., Lambda: 1, Delta: 0.00753\n", "initial chi^2 17014 on 4001 obs.\n", "new chi^2 18502 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16913 for 4001 obs., Lambda: 1, Delta: 0.00593\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_142.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:08,424] Finished trial#142 resulted in value: 8.535137585582603. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2019e+06 on 2150 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.962e+05 for 2150 obs., Lambda: 0.001, Delta: 0.837\n", "initial chi^2 1.962e+05 on 2150 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.962e+05 for 2150 obs., Lambda: 0.001, Delta: 1.05e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.9324e+05 on 2150 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0208e+05 for 2150 obs., Lambda: 0.001, Delta: 0.797\n", "initial chi^2 2.0208e+05 on 2150 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9595e+05 for 2150 obs., Lambda: 0.001, Delta: 0.0303\n", "initial chi^2 1.9595e+05 on 2150 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9461e+05 for 2150 obs., Lambda: 0.001, Delta: 0.00687\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9461e+05 on 2150 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7069e+05 for 2150 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.707e+05 on 2150 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2856e+05 for 2150 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2858e+05 on 2150 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83832 for 2150 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83834 on 2150 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57428 for 2150 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57425 on 2150 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44390 for 2150 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44387 on 2150 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38499 for 2150 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38497 on 2150 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33051 for 2150 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 33050 on 2150 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32005 for 2150 obs., Lambda: 0.001, Delta: 0.0316\n", "initial chi^2 32004 on 2150 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31524 for 2150 obs., Lambda: 0.001, Delta: 0.015\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31524 on 2150 obs.\n", "new chi^2 65787 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 28691 for 2150 obs., Lambda: 0.001, Delta: 0.0899\n", "initial chi^2 28690 on 2150 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6495.3 for 2150 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 6495.4 on 2150 obs.\n", "new chi^2 8090.6 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8053.3 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7780.3 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 4906.9 for 2150 obs., Lambda: 0.01, Delta: 0.245\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4906.8 on 2150 obs.\n", "new chi^2 6356.9 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6218.5 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5984.9 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6015.5 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.21s, Chi**2: 4833.7 for 2150 obs., Lambda: 1, Delta: 0.0149\n", "initial chi^2 4833.6 on 2150 obs.\n", "new chi^2 5988.1 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5291.7 on 2150 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5291.65.4 stuck > chisq0 4833.65.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 5291.7 for 2150 obs., Lambda: 100, Delta: -0.0948\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 33667 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 16812 for 4001 obs., Lambda: 0.001, Delta: 0.501\n", "initial chi^2 16812 on 4001 obs.\n", "new chi^2 18412 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18412 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18413 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18435 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18628 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 16759 for 4001 obs., Lambda: 1, Delta: 0.00315\n", "initial chi^2 16759 on 4001 obs.\n", "new chi^2 18613 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16722 for 4001 obs., Lambda: 1, Delta: 0.00222\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_143.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:13,559] Finished trial#143 resulted in value: 8.486815340649398. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2264e+06 on 2216 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9866e+05 for 2216 obs., Lambda: 0.001, Delta: 0.838\n", "initial chi^2 1.9866e+05 on 2216 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9866e+05 for 2216 obs., Lambda: 0.001, Delta: 1.08e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.0323e+06 on 2216 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0687e+05 for 2216 obs., Lambda: 0.001, Delta: 0.8\n", "initial chi^2 2.0687e+05 on 2216 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 2.0023e+05 for 2216 obs., Lambda: 0.001, Delta: 0.0321\n", "initial chi^2 2.0023e+05 on 2216 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9801e+05 for 2216 obs., Lambda: 0.001, Delta: 0.0111\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9801e+05 on 2216 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7292e+05 for 2216 obs., Lambda: 0.001, Delta: 0.127\n", "initial chi^2 1.7293e+05 on 2216 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2943e+05 for 2216 obs., Lambda: 0.001, Delta: 0.252\n", "initial chi^2 1.2945e+05 on 2216 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84261 for 2216 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 84262 on 2216 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 58050 for 2216 obs., Lambda: 0.001, Delta: 0.311\n", "initial chi^2 58046 on 2216 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44817 for 2216 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44813 on 2216 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38783 for 2216 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38780 on 2216 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33217 for 2216 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33215 on 2216 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32136 for 2216 obs., Lambda: 0.001, Delta: 0.0325\n", "initial chi^2 32136 on 2216 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31642 for 2216 obs., Lambda: 0.001, Delta: 0.0154\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31641 on 2216 obs.\n", "new chi^2 59523 on 2216 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 31381 for 2216 obs., Lambda: 0.001, Delta: 0.00824\n", "initial chi^2 31379 on 2216 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 8485.4 for 2216 obs., Lambda: 0.001, Delta: 0.73\n", "initial chi^2 8485.7 on 2216 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 7653.1 for 2216 obs., Lambda: 0.001, Delta: 0.0981\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 7654.6 on 2216 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 7036.3 for 2216 obs., Lambda: 0.001, Delta: 0.0808\n", "initial chi^2 7036.5 on 2216 obs.\n", "new chi^2 7158.7 on 2216 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7157.4 on 2216 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7127.5 on 2216 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.22s, Chi**2: 7030.6 for 2216 obs., Lambda: 0.01, Delta: 0.000843\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 48623 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 20370 for 4001 obs., Lambda: 0.001, Delta: 0.581\n", "initial chi^2 20367 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18115 for 4001 obs., Lambda: 0.001, Delta: 0.111\n", "initial chi^2 18112 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17797 for 4001 obs., Lambda: 0.001, Delta: 0.0174\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_144.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:18,237] Finished trial#144 resulted in value: 8.755531434310754. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1512e+06 on 2052 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9623e+05 for 2052 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.9623e+05 on 2052 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9623e+05 for 2052 obs., Lambda: 0.001, Delta: 1.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.6403e+05 on 2052 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0363e+05 for 2052 obs., Lambda: 0.001, Delta: 0.789\n", "initial chi^2 2.0363e+05 on 2052 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9863e+05 for 2052 obs., Lambda: 0.001, Delta: 0.0246\n", "initial chi^2 1.9863e+05 on 2052 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9698e+05 for 2052 obs., Lambda: 0.001, Delta: 0.00829\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9698e+05 on 2052 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7288e+05 for 2052 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7289e+05 on 2052 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.3063e+05 for 2052 obs., Lambda: 0.001, Delta: 0.244\n", "initial chi^2 1.3065e+05 on 2052 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 85687 for 2052 obs., Lambda: 0.001, Delta: 0.344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85689 on 2052 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 58837 for 2052 obs., Lambda: 0.001, Delta: 0.313\n", "initial chi^2 58835 on 2052 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 45459 for 2052 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45456 on 2052 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 39315 for 2052 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39312 on 2052 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33560 for 2052 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 33558 on 2052 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 32331 for 2052 obs., Lambda: 0.001, Delta: 0.0366\n", "initial chi^2 32330 on 2052 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31771 for 2052 obs., Lambda: 0.001, Delta: 0.0173\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31771 on 2052 obs.\n", "new chi^2 65921 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 28789 for 2052 obs., Lambda: 0.001, Delta: 0.0939\n", "initial chi^2 28787 on 2052 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6433.5 for 2052 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 6433.5 on 2052 obs.\n", "new chi^2 7395.5 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7359.8 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7067.2 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4838.6 for 2052 obs., Lambda: 0.01, Delta: 0.248\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4838.5 on 2052 obs.\n", "new chi^2 5367.6 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6206.8 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5961.2 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5966.8 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4759 for 2052 obs., Lambda: 1, Delta: 0.0164\n", "initial chi^2 4759 on 2052 obs.\n", "new chi^2 5921.6 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4708.7 for 2052 obs., Lambda: 1, Delta: 0.0106\n", "initial chi^2 4708.7 on 2052 obs.\n", "new chi^2 5901.9 on 2052 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4672.8 for 2052 obs., Lambda: 1, Delta: 0.00761\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38688 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16745 for 4001 obs., Lambda: 0.001, Delta: 0.567\n", "initial chi^2 16745 on 4001 obs.\n", "new chi^2 18380 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18318 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18321 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18344 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18530 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16692 for 4001 obs., Lambda: 1, Delta: 0.0032\n", "initial chi^2 16692 on 4001 obs.\n", "new chi^2 18514 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16650 for 4001 obs., Lambda: 1, Delta: 0.0025\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_145.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:23,213] Finished trial#145 resulted in value: 8.468406368021906. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1399e+06 on 2022 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9615e+05 for 2022 obs., Lambda: 0.001, Delta: 0.828\n", "initial chi^2 1.9615e+05 on 2022 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9615e+05 for 2022 obs., Lambda: 0.001, Delta: 9.89e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.5171e+05 on 2022 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0207e+05 for 2022 obs., Lambda: 0.001, Delta: 0.788\n", "initial chi^2 2.0207e+05 on 2022 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9731e+05 for 2022 obs., Lambda: 0.001, Delta: 0.0235\n", "initial chi^2 1.9731e+05 on 2022 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.9593e+05 for 2022 obs., Lambda: 0.001, Delta: 0.00701\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9593e+05 on 2022 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7197e+05 for 2022 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7197e+05 on 2022 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2982e+05 for 2022 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2984e+05 on 2022 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84993 for 2022 obs., Lambda: 0.001, Delta: 0.345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84996 on 2022 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58279 for 2022 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 58277 on 2022 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 45038 for 2022 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 45035 on 2022 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38955 for 2022 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38953 on 2022 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33351 for 2022 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 33349 on 2022 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 32180 for 2022 obs., Lambda: 0.001, Delta: 0.0351\n", "initial chi^2 32179 on 2022 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31636 for 2022 obs., Lambda: 0.001, Delta: 0.0169\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31635 on 2022 obs.\n", "new chi^2 65829 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28730 for 2022 obs., Lambda: 0.001, Delta: 0.0918\n", "initial chi^2 28728 on 2022 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6387 for 2022 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6387 on 2022 obs.\n", "new chi^2 7366.6 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7331.7 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7034.4 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4798 for 2022 obs., Lambda: 0.01, Delta: 0.249\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4797.9 on 2022 obs.\n", "new chi^2 5310.8 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6149.4 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5910.2 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5924.1 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.24s, Chi**2: 4718 for 2022 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4717.9 on 2022 obs.\n", "new chi^2 5880.1 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4667.5 for 2022 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 4667.4 on 2022 obs.\n", "new chi^2 5859.9 on 2022 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4631.6 for 2022 obs., Lambda: 1, Delta: 0.00768\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38626 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16724 for 4001 obs., Lambda: 0.001, Delta: 0.567\n", "initial chi^2 16724 on 4001 obs.\n", "new chi^2 18308 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18308 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18308 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18305 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18510 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.43s, Chi**2: 16668 for 4001 obs., Lambda: 1, Delta: 0.00336\n", "initial chi^2 16668 on 4001 obs.\n", "new chi^2 18496 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16628 for 4001 obs., Lambda: 1, Delta: 0.00239\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_146.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:28,724] Finished trial#146 resulted in value: 8.462818893424014. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0889e+06 on 1886 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9547e+05 for 1886 obs., Lambda: 0.001, Delta: 0.82\n", "initial chi^2 1.9547e+05 on 1886 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9547e+05 for 1886 obs., Lambda: 0.001, Delta: 8.93e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.9411e+05 on 1886 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0182e+05 for 1886 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 2.0182e+05 on 1886 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9637e+05 for 1886 obs., Lambda: 0.001, Delta: 0.027\n", "initial chi^2 1.9637e+05 on 1886 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9482e+05 for 1886 obs., Lambda: 0.001, Delta: 0.00792\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9482e+05 on 1886 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7069e+05 for 1886 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 1.707e+05 on 1886 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.285e+05 for 1886 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2852e+05 on 1886 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83800 for 1886 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83802 on 1886 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57281 for 1886 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57279 on 1886 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44191 for 1886 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44188 on 1886 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38266 for 1886 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38263 on 1886 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32783 for 1886 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32781 on 1886 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31711 for 1886 obs., Lambda: 0.001, Delta: 0.0327\n", "initial chi^2 31710 on 1886 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31219 for 1886 obs., Lambda: 0.001, Delta: 0.0155\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31218 on 1886 obs.\n", "new chi^2 64397 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 31099 for 1886 obs., Lambda: 0.001, Delta: 0.00384\n", "initial chi^2 31097 on 1886 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6833.2 for 1886 obs., Lambda: 0.001, Delta: 0.78\n", "initial chi^2 6833 on 1886 obs.\n", "new chi^2 9395.9 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9394.8 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8319.5 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4882 for 1886 obs., Lambda: 0.01, Delta: 0.286\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4881.8 on 1886 obs.\n", "new chi^2 5175.3 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6086.5 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5823.1 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5932.3 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4756.3 for 1886 obs., Lambda: 1, Delta: 0.0257\n", "initial chi^2 4756.3 on 1886 obs.\n", "new chi^2 5897.3 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5207.6 on 1886 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5207.57.4 stuck > chisq0 4756.3.4\n", " Cycle: 1, Time: 0.14s, Chi**2: 5207.6 for 1886 obs., Lambda: 100, Delta: -0.0949\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 37746 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16519 for 4001 obs., Lambda: 0.001, Delta: 0.562\n", "initial chi^2 16519 on 4001 obs.\n", "new chi^2 18520 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18518 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18524 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18565 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.39s, Chi**2: 16610 for 4001 obs., Lambda: 0.1, Delta: -0.00552\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_147.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:33,672] Finished trial#147 resulted in value: 8.458369584636088. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.1621e+05 on 1653 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.5398e+05 for 1653 obs., Lambda: 0.001, Delta: 0.832\n", "initial chi^2 1.5398e+05 on 1653 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.5398e+05 for 1653 obs., Lambda: 0.001, Delta: 1.04e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 7.5851e+05 on 1653 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.574e+05 for 1653 obs., Lambda: 0.001, Delta: 0.792\n", "initial chi^2 1.574e+05 on 1653 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5306e+05 for 1653 obs., Lambda: 0.001, Delta: 0.0275\n", "initial chi^2 1.5306e+05 on 1653 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.5228e+05 for 1653 obs., Lambda: 0.001, Delta: 0.0051\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.5228e+05 on 1653 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.3241e+05 for 1653 obs., Lambda: 0.001, Delta: 0.131\n", "initial chi^2 1.3242e+05 on 1653 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 95982 for 1653 obs., Lambda: 0.001, Delta: 0.275\n", "initial chi^2 96002 on 1653 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 58929 for 1653 obs., Lambda: 0.001, Delta: 0.386\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 58925 on 1653 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 39480 for 1653 obs., Lambda: 0.001, Delta: 0.33\n", "initial chi^2 39481 on 1653 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 29788 for 1653 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 29787 on 1653 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 25923 for 1653 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 25922 on 1653 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 23531 for 1653 obs., Lambda: 0.001, Delta: 0.0922\n", "initial chi^2 23530 on 1653 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 22814 for 1653 obs., Lambda: 0.001, Delta: 0.0304\n", "initial chi^2 22813 on 1653 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 22442 for 1653 obs., Lambda: 0.001, Delta: 0.0163\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 22441 on 1653 obs.\n", "new chi^2 22825 on 1653 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 11428 for 1653 obs., Lambda: 0.001, Delta: 0.491\n", "initial chi^2 11427 on 1653 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6551.9 for 1653 obs., Lambda: 0.001, Delta: 0.427\n", "initial chi^2 6553.2 on 1653 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 3827.7 for 1653 obs., Lambda: 0.001, Delta: 0.416\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 3828 on 1653 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 3415.2 for 1653 obs., Lambda: 0.001, Delta: 0.108\n", "initial chi^2 3415.3 on 1653 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 3396 for 1653 obs., Lambda: 0.001, Delta: 0.00564\n", "initial chi^2 3396 on 1653 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 3388.8 for 1653 obs., Lambda: 0.001, Delta: 0.00214\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 76076 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 24932 for 4001 obs., Lambda: 0.001, Delta: 0.672\n", "initial chi^2 24926 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 20386 for 4001 obs., Lambda: 0.001, Delta: 0.182\n", "initial chi^2 20383 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18387 for 4001 obs., Lambda: 0.001, Delta: 0.0979\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_148.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:38,024] Finished trial#148 resulted in value: 8.89929493606995. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0631e+06 on 1818 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9492e+05 for 1818 obs., Lambda: 0.001, Delta: 0.817\n", "initial chi^2 1.9492e+05 on 1818 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9492e+05 for 1818 obs., Lambda: 0.001, Delta: 8.9e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 1.9492e+05 on 1818 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9386e+05 for 1818 obs., Lambda: 0.001, Delta: 0.00547\n", "initial chi^2 1.9386e+05 on 1818 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.937e+05 for 1818 obs., Lambda: 0.001, Delta: 0.000833\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.937e+05 on 1818 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7012e+05 for 1818 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7013e+05 on 1818 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2812e+05 for 1818 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2814e+05 on 1818 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 83470 for 1818 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83472 on 1818 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 57046 for 1818 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57044 on 1818 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 43981 for 1818 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43977 on 1818 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38069 for 1818 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38066 on 1818 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32623 for 1818 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32622 on 1818 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31566 for 1818 obs., Lambda: 0.001, Delta: 0.0324\n", "initial chi^2 31566 on 1818 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31080 for 1818 obs., Lambda: 0.001, Delta: 0.0154\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31080 on 1818 obs.\n", "new chi^2 65095 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 28203 for 1818 obs., Lambda: 0.001, Delta: 0.0926\n", "initial chi^2 28201 on 1818 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6135.7 for 1818 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 6135.9 on 1818 obs.\n", "new chi^2 7119.8 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7083.1 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6785.8 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4576.6 for 1818 obs., Lambda: 0.01, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4576.5 on 1818 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 4565.2 for 1818 obs., Lambda: 0.001, Delta: 0.00247\n", "initial chi^2 4565.3 on 1818 obs.\n", "new chi^2 4735.3 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4740.9 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4700.1 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5987.3 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5015.6 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5047.1 on 1818 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5047.07.4 stuck > chisq0 4565.27.4\n", " Cycle: 1, Time: 0.26s, Chi**2: 5047.1 for 1818 obs., Lambda: 100, Delta: -0.106\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 41382 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 19048 for 4001 obs., Lambda: 0.001, Delta: 0.54\n", "initial chi^2 19046 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 17840 for 4001 obs., Lambda: 0.001, Delta: 0.0633\n", "initial chi^2 17838 on 4001 obs.\n", " Cycle: 2, Time: 0.19s, Chi**2: 17672 for 4001 obs., Lambda: 0.001, Delta: 0.00929\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_149.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:42,960] Finished trial#149 resulted in value: 8.724523691484096. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0199e+06 on 1732 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9146e+05 for 1732 obs., Lambda: 0.001, Delta: 0.812\n", "initial chi^2 1.9146e+05 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9146e+05 for 1732 obs., Lambda: 0.001, Delta: 9.68e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.2231e+05 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9791e+05 for 1732 obs., Lambda: 0.001, Delta: 0.759\n", "initial chi^2 1.9791e+05 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9105e+05 for 1732 obs., Lambda: 0.001, Delta: 0.0347\n", "initial chi^2 1.9105e+05 on 1732 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9023e+05 for 1732 obs., Lambda: 0.001, Delta: 0.00427\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9023e+05 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6769e+05 for 1732 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.6769e+05 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2741e+05 for 1732 obs., Lambda: 0.001, Delta: 0.24\n", "initial chi^2 1.2743e+05 on 1732 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84387 for 1732 obs., Lambda: 0.001, Delta: 0.338\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 84389 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 57644 for 1732 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57642 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44097 for 1732 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 44094 on 1732 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 37976 for 1732 obs., Lambda: 0.001, Delta: 0.139\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 37974 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32593 for 1732 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32592 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31466 for 1732 obs., Lambda: 0.001, Delta: 0.0345\n", "initial chi^2 31465 on 1732 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 30946 for 1732 obs., Lambda: 0.001, Delta: 0.0165\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 30946 on 1732 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 6390 for 1732 obs., Lambda: 0.001, Delta: 0.794\n", "initial chi^2 6390.2 on 1732 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5412.5 for 1732 obs., Lambda: 0.001, Delta: 0.153\n", "initial chi^2 5412.7 on 1732 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 5385.6 for 1732 obs., Lambda: 0.001, Delta: 0.005\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 5385.6 on 1732 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 5280.2 for 1732 obs., Lambda: 0.001, Delta: 0.0196\n", "initial chi^2 5280.1 on 1732 obs.\n", "new chi^2 5290.7 on 1732 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 1, Time: 0.12s, Chi**2: 5290.7 for 1732 obs., Lambda: 0.001, Delta: -0.002\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 62682 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 35867 for 4001 obs., Lambda: 0.001, Delta: 0.428\n", "initial chi^2 35863 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 34616 for 4001 obs., Lambda: 0.001, Delta: 0.0348\n", "initial chi^2 34615 on 4001 obs.\n", "new chi^2 34704 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 34704 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.23s, Chi**2: 34704 for 4001 obs., Lambda: 0.001, Delta: -0.00257\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_150.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:47,321] Finished trial#150 resulted in value: 12.226115772233182. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0974e+06 on 1919 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9577e+05 for 1919 obs., Lambda: 0.001, Delta: 0.822\n", "initial chi^2 1.9577e+05 on 1919 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9576e+05 for 1919 obs., Lambda: 0.001, Delta: 9.59e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.0762e+05 on 1919 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.981e+05 for 1919 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 1.981e+05 on 1919 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.945e+05 for 1919 obs., Lambda: 0.001, Delta: 0.0182\n", "initial chi^2 1.945e+05 on 1919 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9406e+05 for 1919 obs., Lambda: 0.001, Delta: 0.00223\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9406e+05 on 1919 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7056e+05 for 1919 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7057e+05 on 1919 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2864e+05 for 1919 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2866e+05 on 1919 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83785 for 1919 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83788 on 1919 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57182 for 1919 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 57180 on 1919 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44093 for 1919 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44090 on 1919 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38236 for 1919 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38233 on 1919 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32744 for 1919 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32743 on 1919 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31701 for 1919 obs., Lambda: 0.001, Delta: 0.0318\n", "initial chi^2 31700 on 1919 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31223 for 1919 obs., Lambda: 0.001, Delta: 0.0151\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31222 on 1919 obs.\n", "new chi^2 66709 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28994 for 1919 obs., Lambda: 0.001, Delta: 0.0714\n", "initial chi^2 28992 on 1919 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6318.9 for 1919 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 6318.8 on 1919 obs.\n", "new chi^2 7227.5 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7199.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6980.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4724.4 for 1919 obs., Lambda: 0.01, Delta: 0.252\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4724.4 on 1919 obs.\n", "new chi^2 5192.1 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6064.6 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5801.9 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4938.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.24s, Chi**2: 4645.3 for 1919 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4645.3 on 1919 obs.\n", "new chi^2 5804.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4573.3 for 1919 obs., Lambda: 1, Delta: 0.0155\n", "initial chi^2 4573.3 on 1919 obs.\n", "new chi^2 5775.3 on 1919 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4522.1 for 1919 obs., Lambda: 1, Delta: 0.0112\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 40091 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16743 for 4001 obs., Lambda: 0.001, Delta: 0.582\n", "initial chi^2 16743 on 4001 obs.\n", "new chi^2 18381 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18380 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18381 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18414 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17286 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16682 for 4001 obs., Lambda: 1, Delta: 0.00365\n", "initial chi^2 16682 on 4001 obs.\n", "new chi^2 18523 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16645 for 4001 obs., Lambda: 1, Delta: 0.00219\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_151.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:52,576] Finished trial#151 resulted in value: 8.46727212619316. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0603e+06 on 1824 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9517e+05 for 1824 obs., Lambda: 0.001, Delta: 0.816\n", "initial chi^2 1.9517e+05 on 1824 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9517e+05 for 1824 obs., Lambda: 0.001, Delta: 9.82e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.656e+05 on 1824 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9705e+05 for 1824 obs., Lambda: 0.001, Delta: 0.772\n", "initial chi^2 1.9705e+05 on 1824 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9346e+05 for 1824 obs., Lambda: 0.001, Delta: 0.0182\n", "initial chi^2 1.9346e+05 on 1824 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9313e+05 for 1824 obs., Lambda: 0.001, Delta: 0.0017\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9313e+05 on 1824 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6958e+05 for 1824 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.6959e+05 on 1824 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2744e+05 for 1824 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.2746e+05 on 1824 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 82525 for 1824 obs., Lambda: 0.001, Delta: 0.353\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 82527 on 1824 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 56289 for 1824 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 56286 on 1824 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 43410 for 1824 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43407 on 1824 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37752 for 1824 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 37749 on 1824 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32311 for 1824 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32310 on 1824 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31305 for 1824 obs., Lambda: 0.001, Delta: 0.0311\n", "initial chi^2 31304 on 1824 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30842 for 1824 obs., Lambda: 0.001, Delta: 0.0147\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 30842 on 1824 obs.\n", "new chi^2 67254 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 29326 for 1824 obs., Lambda: 0.001, Delta: 0.0491\n", "initial chi^2 29325 on 1824 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6285.3 for 1824 obs., Lambda: 0.001, Delta: 0.786\n", "initial chi^2 6285.3 on 1824 obs.\n", "new chi^2 7182.1 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7153.4 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6915.8 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 4647.5 for 1824 obs., Lambda: 0.01, Delta: 0.261\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4647.5 on 1824 obs.\n", "new chi^2 5108.8 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6004.4 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5714.7 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.19s, Chi**2: 4350.1 for 1824 obs., Lambda: 0.1, Delta: 0.064\n", "initial chi^2 4350.1 on 1824 obs.\n", "new chi^2 5673.9 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5607.8 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4820.2 on 1824 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4820.18.4 stuck > chisq0 4350.14.4\n", " Cycle: 1, Time: 0.15s, Chi**2: 4820.2 for 1824 obs., Lambda: 100, Delta: -0.108\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 40727 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16746 for 4001 obs., Lambda: 0.001, Delta: 0.589\n", "initial chi^2 16746 on 4001 obs.\n", "new chi^2 18373 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18372 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18310 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18300 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18512 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.42s, Chi**2: 16681 for 4001 obs., Lambda: 1, Delta: 0.00386\n", "initial chi^2 16681 on 4001 obs.\n", "new chi^2 18497 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16639 for 4001 obs., Lambda: 1, Delta: 0.00253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_152.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:45:57,713] Finished trial#152 resulted in value: 8.465599554248156. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0537e+06 on 1808 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9507e+05 for 1808 obs., Lambda: 0.001, Delta: 0.815\n", "initial chi^2 1.9507e+05 on 1808 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9507e+05 for 1808 obs., Lambda: 0.001, Delta: 1.05e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.6654e+05 on 1808 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9737e+05 for 1808 obs., Lambda: 0.001, Delta: 0.772\n", "initial chi^2 1.9737e+05 on 1808 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.932e+05 for 1808 obs., Lambda: 0.001, Delta: 0.0211\n", "initial chi^2 1.932e+05 on 1808 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9215e+05 for 1808 obs., Lambda: 0.001, Delta: 0.00547\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9215e+05 on 1808 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6825e+05 for 1808 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 1.6826e+05 on 1808 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2563e+05 for 1808 obs., Lambda: 0.001, Delta: 0.253\n", "initial chi^2 1.2565e+05 on 1808 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 80254 for 1808 obs., Lambda: 0.001, Delta: 0.361\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 80256 on 1808 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 54705 for 1808 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 54702 on 1808 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 42314 for 1808 obs., Lambda: 0.001, Delta: 0.226\n", "initial chi^2 42311 on 1808 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37078 for 1808 obs., Lambda: 0.001, Delta: 0.124\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 37075 on 1808 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 31846 for 1808 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 31845 on 1808 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 30916 for 1808 obs., Lambda: 0.001, Delta: 0.0291\n", "initial chi^2 30916 on 1808 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30496 for 1808 obs., Lambda: 0.001, Delta: 0.0136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 30495 on 1808 obs.\n", "new chi^2 69776 on 1808 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 31116 on 1808 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 9288.8 for 1808 obs., Lambda: 0.01, Delta: 0.695\n", "initial chi^2 9289.7 on 1808 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5263.3 for 1808 obs., Lambda: 0.01, Delta: 0.433\n", "initial chi^2 5263.4 on 1808 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 4982.2 for 1808 obs., Lambda: 0.01, Delta: 0.0534\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 4982.5 on 1808 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 4794.9 for 1808 obs., Lambda: 0.001, Delta: 0.0376\n", "initial chi^2 4795 on 1808 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 4762.1 for 1808 obs., Lambda: 0.001, Delta: 0.00688\n", "initial chi^2 4762.1 on 1808 obs.\n", "new chi^2 6154.4 on 1808 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6154.2 on 1808 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6146.4 on 1808 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6008.7 on 1808 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4733.7 for 1808 obs., Lambda: 0.01, Delta: 0.00597\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 64976 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 28600 for 4001 obs., Lambda: 0.001, Delta: 0.56\n", "initial chi^2 28596 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 21437 for 4001 obs., Lambda: 0.001, Delta: 0.25\n", "initial chi^2 21434 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19953 for 4001 obs., Lambda: 0.001, Delta: 0.0691\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_153.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:02,421] Finished trial#153 resulted in value: 9.270470413192978. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1147e+06 on 1958 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9594e+05 for 1958 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9594e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9594e+05 for 1958 obs., Lambda: 0.001, Delta: 9.49e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2531e+05 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0025e+05 for 1958 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 2.0025e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9586e+05 for 1958 obs., Lambda: 0.001, Delta: 0.0219\n", "initial chi^2 1.9586e+05 on 1958 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9484e+05 for 1958 obs., Lambda: 0.001, Delta: 0.00519\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9484e+05 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7103e+05 for 1958 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7104e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2898e+05 for 1958 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2899e+05 on 1958 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 84267 for 1958 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84269 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57640 for 1958 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57638 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44462 for 1958 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44458 on 1958 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38448 for 1958 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38445 on 1958 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32984 for 1958 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32982 on 1958 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31933 for 1958 obs., Lambda: 0.001, Delta: 0.0318\n", "initial chi^2 31932 on 1958 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31446 for 1958 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31446 on 1958 obs.\n", "new chi^2 65731 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28600 for 1958 obs., Lambda: 0.001, Delta: 0.0905\n", "initial chi^2 28598 on 1958 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6320.4 for 1958 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 6320.4 on 1958 obs.\n", "new chi^2 7289.8 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7255 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6960.7 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4735.8 for 1958 obs., Lambda: 0.01, Delta: 0.251\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4735.7 on 1958 obs.\n", "new chi^2 5239.1 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6077.8 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5840 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5859.6 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.23s, Chi**2: 4656.4 for 1958 obs., Lambda: 1, Delta: 0.0168\n", "initial chi^2 4656.4 on 1958 obs.\n", "new chi^2 5814.4 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4605.4 for 1958 obs., Lambda: 1, Delta: 0.0109\n", "initial chi^2 4605.4 on 1958 obs.\n", "new chi^2 5792.8 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4569.5 for 1958 obs., Lambda: 1, Delta: 0.00779\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 39011 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16744 for 4001 obs., Lambda: 0.001, Delta: 0.571\n", "initial chi^2 16744 on 4001 obs.\n", "new chi^2 18313 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18313 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18316 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18315 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18523 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16686 for 4001 obs., Lambda: 1, Delta: 0.00346\n", "initial chi^2 16686 on 4001 obs.\n", "new chi^2 18511 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16646 for 4001 obs., Lambda: 1, Delta: 0.00241\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_154.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:07,706] Finished trial#154 resulted in value: 8.46733821302398. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0228e+06 on 1833 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.74e+05 for 1833 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.74e+05 on 1833 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.74e+05 for 1833 obs., Lambda: 0.001, Delta: 9.98e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.4601e+05 on 1833 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.748e+05 for 1833 obs., Lambda: 0.001, Delta: 0.793\n", "initial chi^2 1.748e+05 on 1833 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.7177e+05 for 1833 obs., Lambda: 0.001, Delta: 0.0174\n", "initial chi^2 1.7177e+05 on 1833 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.7165e+05 for 1833 obs., Lambda: 0.001, Delta: 0.000714\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.7165e+05 on 1833 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.5116e+05 for 1833 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.5117e+05 on 1833 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.1359e+05 for 1833 obs., Lambda: 0.001, Delta: 0.249\n", "initial chi^2 1.136e+05 on 1833 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 73138 for 1833 obs., Lambda: 0.001, Delta: 0.356\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 73139 on 1833 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 50619 for 1833 obs., Lambda: 0.001, Delta: 0.308\n", "initial chi^2 50618 on 1833 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 40037 for 1833 obs., Lambda: 0.001, Delta: 0.209\n", "initial chi^2 40035 on 1833 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 35683 for 1833 obs., Lambda: 0.001, Delta: 0.109\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 35681 on 1833 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 31902 for 1833 obs., Lambda: 0.001, Delta: 0.106\n", "initial chi^2 31901 on 1833 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31039 for 1833 obs., Lambda: 0.001, Delta: 0.027\n", "initial chi^2 31038 on 1833 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 30633 for 1833 obs., Lambda: 0.001, Delta: 0.0131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 30632 on 1833 obs.\n", "new chi^2 31903 on 1833 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 19443 for 1833 obs., Lambda: 0.001, Delta: 0.365\n", "initial chi^2 19442 on 1833 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 12539 for 1833 obs., Lambda: 0.001, Delta: 0.355\n", "initial chi^2 12540 on 1833 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 10348 for 1833 obs., Lambda: 0.001, Delta: 0.175\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 10348 on 1833 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 10052 for 1833 obs., Lambda: 0.001, Delta: 0.0286\n", "initial chi^2 10052 on 1833 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 10038 for 1833 obs., Lambda: 0.001, Delta: 0.0014\n", "initial chi^2 10038 on 1833 obs.\n", "new chi^2 10156 on 1833 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 10155 on 1833 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 10154 on 1833 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.19s, Chi**2: 10028 for 1833 obs., Lambda: 0.001, Delta: 0.00105\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 65897 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 25976 for 4001 obs., Lambda: 0.001, Delta: 0.606\n", "initial chi^2 25971 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 21271 for 4001 obs., Lambda: 0.001, Delta: 0.181\n", "initial chi^2 21268 on 4001 obs.\n", " Cycle: 2, Time: 0.20s, Chi**2: 19763 for 4001 obs., Lambda: 0.001, Delta: 0.0707\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_155.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:12,685] Finished trial#155 resulted in value: 9.22638109503978. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0926e+06 on 1899 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9563e+05 for 1899 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 1.9563e+05 on 1899 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9563e+05 for 1899 obs., Lambda: 0.001, Delta: 9.07e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.9008e+05 on 1899 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0084e+05 for 1899 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 2.0084e+05 on 1899 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9527e+05 for 1899 obs., Lambda: 0.001, Delta: 0.0277\n", "initial chi^2 1.9527e+05 on 1899 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.941e+05 for 1899 obs., Lambda: 0.001, Delta: 0.006\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.941e+05 on 1899 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7032e+05 for 1899 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7033e+05 on 1899 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.283e+05 for 1899 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2832e+05 on 1899 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83544 for 1899 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83546 on 1899 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57082 for 1899 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57079 on 1899 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44046 for 1899 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44043 on 1899 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38215 for 1899 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38212 on 1899 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32747 for 1899 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32746 on 1899 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31712 for 1899 obs., Lambda: 0.001, Delta: 0.0316\n", "initial chi^2 31712 on 1899 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31237 for 1899 obs., Lambda: 0.001, Delta: 0.015\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31236 on 1899 obs.\n", "new chi^2 66577 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28962 for 1899 obs., Lambda: 0.001, Delta: 0.0728\n", "initial chi^2 28960 on 1899 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6307.4 for 1899 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 6307.4 on 1899 obs.\n", "new chi^2 7891.5 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7860 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6977.1 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4715.7 for 1899 obs., Lambda: 0.01, Delta: 0.252\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4715.6 on 1899 obs.\n", "new chi^2 6178.4 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6065.6 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5802.5 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4933.1 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4636.8 for 1899 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4636.8 on 1899 obs.\n", "new chi^2 5798.8 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4583.2 for 1899 obs., Lambda: 1, Delta: 0.0116\n", "initial chi^2 4583.2 on 1899 obs.\n", "new chi^2 5777 on 1899 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4515.6 for 1899 obs., Lambda: 1, Delta: 0.0147\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 38753 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16862 for 4001 obs., Lambda: 0.001, Delta: 0.565\n", "initial chi^2 16862 on 4001 obs.\n", "new chi^2 18445 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18444 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18444 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18466 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18667 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16805 for 4001 obs., Lambda: 1, Delta: 0.00338\n", "initial chi^2 16805 on 4001 obs.\n", "new chi^2 18651 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16764 for 4001 obs., Lambda: 1, Delta: 0.00242\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_156.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:17,727] Finished trial#156 resulted in value: 8.497451281163121. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.0345e+05 on 1633 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.5418e+05 for 1633 obs., Lambda: 0.001, Delta: 0.829\n", "initial chi^2 1.5418e+05 on 1633 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.5418e+05 for 1633 obs., Lambda: 0.001, Delta: 1.97e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 7.6809e+05 on 1633 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.5896e+05 for 1633 obs., Lambda: 0.001, Delta: 0.793\n", "initial chi^2 1.5896e+05 on 1633 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5384e+05 for 1633 obs., Lambda: 0.001, Delta: 0.0322\n", "initial chi^2 1.5384e+05 on 1633 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.525e+05 for 1633 obs., Lambda: 0.001, Delta: 0.00876\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.525e+05 on 1633 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.3217e+05 for 1633 obs., Lambda: 0.001, Delta: 0.133\n", "initial chi^2 1.3218e+05 on 1633 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 95012 for 1633 obs., Lambda: 0.001, Delta: 0.281\n", "initial chi^2 95032 on 1633 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 57388 for 1633 obs., Lambda: 0.001, Delta: 0.396\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 57384 on 1633 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 38366 for 1633 obs., Lambda: 0.001, Delta: 0.331\n", "initial chi^2 38366 on 1633 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 29049 for 1633 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 29047 on 1633 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 25462 for 1633 obs., Lambda: 0.001, Delta: 0.123\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 25460 on 1633 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 23171 for 1633 obs., Lambda: 0.001, Delta: 0.0899\n", "initial chi^2 23171 on 1633 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 22495 for 1633 obs., Lambda: 0.001, Delta: 0.0292\n", "initial chi^2 22494 on 1633 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 22145 for 1633 obs., Lambda: 0.001, Delta: 0.0155\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 22145 on 1633 obs.\n", "new chi^2 24619 on 1633 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 12275 for 1633 obs., Lambda: 0.001, Delta: 0.446\n", "initial chi^2 12275 on 1633 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5328.7 for 1633 obs., Lambda: 0.001, Delta: 0.566\n", "initial chi^2 5329.5 on 1633 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 4122.8 for 1633 obs., Lambda: 0.001, Delta: 0.226\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4122.9 on 1633 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 3370.8 for 1633 obs., Lambda: 0.001, Delta: 0.182\n", "initial chi^2 3370.9 on 1633 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 3338.3 for 1633 obs., Lambda: 0.001, Delta: 0.00967\n", "initial chi^2 3338.3 on 1633 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 3322.8 for 1633 obs., Lambda: 0.001, Delta: 0.00465\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 79960 on 4001 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 24599 for 4001 obs., Lambda: 0.001, Delta: 0.692\n", "initial chi^2 24594 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 20442 for 4001 obs., Lambda: 0.001, Delta: 0.169\n", "initial chi^2 20439 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 18331 for 4001 obs., Lambda: 0.001, Delta: 0.103\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_157.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:22,170] Finished trial#157 resulted in value: 8.885637775367037. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1e+06 on 1910 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9552e+05 for 1910 obs., Lambda: 0.001, Delta: 0.822\n", "initial chi^2 1.9552e+05 on 1910 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9552e+05 for 1910 obs., Lambda: 0.001, Delta: 9.13e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 9.1076e+05 on 1910 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0087e+05 for 1910 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 2.0087e+05 on 1910 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9582e+05 for 1910 obs., Lambda: 0.001, Delta: 0.0251\n", "initial chi^2 1.9582e+05 on 1910 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9439e+05 for 1910 obs., Lambda: 0.001, Delta: 0.00727\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9439e+05 on 1910 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.703e+05 for 1910 obs., Lambda: 0.001, Delta: 0.124\n", "initial chi^2 1.7031e+05 on 1910 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.281e+05 for 1910 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2812e+05 on 1910 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83380 for 1910 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 83382 on 1910 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 56966 for 1910 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 56964 on 1910 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43940 for 1910 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 43937 on 1910 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38099 for 1910 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 38096 on 1910 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32648 for 1910 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32647 on 1910 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31601 for 1910 obs., Lambda: 0.001, Delta: 0.032\n", "initial chi^2 31600 on 1910 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31121 for 1910 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31121 on 1910 obs.\n", "new chi^2 65667 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 30122 for 1910 obs., Lambda: 0.001, Delta: 0.0321\n", "initial chi^2 30121 on 1910 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6736.8 for 1910 obs., Lambda: 0.001, Delta: 0.776\n", "initial chi^2 6736.2 on 1910 obs.\n", "new chi^2 8052.4 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8024.6 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7774.3 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 5023.3 for 1910 obs., Lambda: 0.01, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 5023.3 on 1910 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4875.4 for 1910 obs., Lambda: 0.001, Delta: 0.0294\n", "initial chi^2 4875.4 on 1910 obs.\n", "new chi^2 4970.5 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4964.9 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4919.9 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5291.9 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5282.9 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.23s, Chi**2: 4841.5 for 1910 obs., Lambda: 1, Delta: 0.00696\n", "initial chi^2 4841.5 on 1910 obs.\n", "new chi^2 5276.7 on 1910 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4818.2 for 1910 obs., Lambda: 1, Delta: 0.00481\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 41563 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 17030 for 4001 obs., Lambda: 0.001, Delta: 0.59\n", "initial chi^2 17030 on 4001 obs.\n", "new chi^2 18494 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18493 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18481 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18415 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18566 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16917 for 4001 obs., Lambda: 1, Delta: 0.00659\n", "initial chi^2 16918 on 4001 obs.\n", "new chi^2 18540 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16830 for 4001 obs., Lambda: 1, Delta: 0.00517\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_158.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:27,477] Finished trial#158 resulted in value: 8.514184834016254. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.9908e+05 on 1797 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.6797e+05 for 1797 obs., Lambda: 0.001, Delta: 0.832\n", "initial chi^2 1.6797e+05 on 1797 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.6797e+05 for 1797 obs., Lambda: 0.001, Delta: 1.21e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.1857e+05 on 1797 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7469e+05 for 1797 obs., Lambda: 0.001, Delta: 0.787\n", "initial chi^2 1.7469e+05 on 1797 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.6972e+05 for 1797 obs., Lambda: 0.001, Delta: 0.0284\n", "initial chi^2 1.6972e+05 on 1797 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.6814e+05 for 1797 obs., Lambda: 0.001, Delta: 0.00933\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.6814e+05 on 1797 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.4671e+05 for 1797 obs., Lambda: 0.001, Delta: 0.127\n", "initial chi^2 1.4672e+05 on 1797 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.085e+05 for 1797 obs., Lambda: 0.001, Delta: 0.26\n", "initial chi^2 1.0852e+05 on 1797 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 68216 for 1797 obs., Lambda: 0.001, Delta: 0.371\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 68216 on 1797 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 45806 for 1797 obs., Lambda: 0.001, Delta: 0.329\n", "initial chi^2 45805 on 1797 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 34989 for 1797 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 34987 on 1797 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 30341 for 1797 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 30339 on 1797 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 26495 for 1797 obs., Lambda: 0.001, Delta: 0.127\n", "initial chi^2 26493 on 1797 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 25591 for 1797 obs., Lambda: 0.001, Delta: 0.034\n", "initial chi^2 25591 on 1797 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 25160 for 1797 obs., Lambda: 0.001, Delta: 0.0168\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 25160 on 1797 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 24325 for 1797 obs., Lambda: 0.001, Delta: 0.0332\n", "initial chi^2 24328 on 1797 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6778.9 for 1797 obs., Lambda: 0.001, Delta: 0.721\n", "initial chi^2 6779.3 on 1797 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 5899.2 for 1797 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 5900.2 on 1797 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 5717.8 for 1797 obs., Lambda: 0.001, Delta: 0.0309\n", "initial chi^2 5717.9 on 1797 obs.\n", "new chi^2 5855.1 on 1797 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 5851 on 1797 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5812.6 on 1797 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.20s, Chi**2: 5706.2 for 1797 obs., Lambda: 0.01, Delta: 0.00204\n", "initial chi^2 5706.2 on 1797 obs.\n", "new chi^2 5836 on 1797 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5748.1 on 1797 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.17s, Chi**2: 5707.5 for 1797 obs., Lambda: 0.1, Delta: -0.000227\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 55496 on 4001 obs.\n", " Cycle: 0, Time: 0.18s, Chi**2: 19926 for 4001 obs., Lambda: 0.001, Delta: 0.641\n", "initial chi^2 19921 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18139 for 4001 obs., Lambda: 0.001, Delta: 0.0894\n", "initial chi^2 18136 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17995 for 4001 obs., Lambda: 0.001, Delta: 0.00777\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_159.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:32,393] Finished trial#159 resulted in value: 8.804133987647091. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1688e+06 on 2081 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.983e+05 for 2081 obs., Lambda: 0.001, Delta: 0.83\n", "initial chi^2 1.983e+05 on 2081 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.983e+05 for 2081 obs., Lambda: 0.001, Delta: 1.01e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 2.0014e+05 on 2081 obs.\n", "new chi^2 2.0054e+05 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.006e+05 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.16s, Chi**2: 2.005e+05 for 2081 obs., Lambda: 0.01, Delta: -0.00179\n", "converged\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.005e+05 on 2081 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.7627e+05 for 2081 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7628e+05 on 2081 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.343e+05 for 2081 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 1.3432e+05 on 2081 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 91671 for 2081 obs., Lambda: 0.001, Delta: 0.318\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 91672 on 2081 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 60892 for 2081 obs., Lambda: 0.001, Delta: 0.336\n", "initial chi^2 60889 on 2081 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 46036 for 2081 obs., Lambda: 0.001, Delta: 0.244\n", "initial chi^2 46033 on 2081 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 39823 for 2081 obs., Lambda: 0.001, Delta: 0.135\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 39819 on 2081 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 36428 for 2081 obs., Lambda: 0.001, Delta: 0.0852\n", "initial chi^2 36427 on 2081 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 33808 for 2081 obs., Lambda: 0.001, Delta: 0.0719\n", "initial chi^2 33808 on 2081 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 32658 for 2081 obs., Lambda: 0.001, Delta: 0.034\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 32657 on 2081 obs.\n", "new chi^2 64811 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34228 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.16s, Chi**2: 10299 for 2081 obs., Lambda: 0.01, Delta: 0.685\n", "initial chi^2 10300 on 2081 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 7667.6 for 2081 obs., Lambda: 0.01, Delta: 0.256\n", "initial chi^2 7668.8 on 2081 obs.\n", "new chi^2 8288 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.13s, Chi**2: 7108.9 for 2081 obs., Lambda: 0.01, Delta: 0.073\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 7108.5 on 2081 obs.\n", "new chi^2 7528.7 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.16s, Chi**2: 6696.4 for 2081 obs., Lambda: 0.001, Delta: 0.058\n", "initial chi^2 6696.2 on 2081 obs.\n", "new chi^2 7280.7 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 1, Time: 0.15s, Chi**2: 6660.1 for 2081 obs., Lambda: 0.001, Delta: 0.00538\n", "initial chi^2 6660 on 2081 obs.\n", "new chi^2 7256.3 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6789.6 on 2081 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.16s, Chi**2: 6589.2 for 2081 obs., Lambda: 0.01, Delta: 0.0106\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 1.3342e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.1344e+05 for 4001 obs., Lambda: 0.001, Delta: 0.15\n", "initial chi^2 1.1344e+05 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 1.0272e+05 for 4001 obs., Lambda: 0.001, Delta: 0.0945\n", "initial chi^2 1.0272e+05 on 4001 obs.\n", "new chi^2 1.0762e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.034e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.27s, Chi**2: 99418 for 4001 obs., Lambda: 0.001, Delta: 0.0321\n", "Found 3 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_160.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:37,511] Finished trial#160 resulted in value: 20.693209959268785. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0653e+06 on 1825 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9473e+05 for 1825 obs., Lambda: 0.001, Delta: 0.817\n", "initial chi^2 1.9473e+05 on 1825 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9473e+05 for 1825 obs., Lambda: 0.001, Delta: 9.12e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.6778e+05 on 1825 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.0446e+05 for 1825 obs., Lambda: 0.001, Delta: 0.764\n", "initial chi^2 2.0446e+05 on 1825 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9845e+05 for 1825 obs., Lambda: 0.001, Delta: 0.0294\n", "initial chi^2 1.9845e+05 on 1825 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9618e+05 for 1825 obs., Lambda: 0.001, Delta: 0.0115\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9618e+05 on 1825 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7264e+05 for 1825 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7265e+05 on 1825 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3177e+05 for 1825 obs., Lambda: 0.001, Delta: 0.237\n", "initial chi^2 1.3178e+05 on 1825 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85711 for 1825 obs., Lambda: 0.001, Delta: 0.35\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85717 on 1825 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57084 for 1825 obs., Lambda: 0.001, Delta: 0.334\n", "initial chi^2 57084 on 1825 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 43517 for 1825 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 43514 on 1825 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37943 for 1825 obs., Lambda: 0.001, Delta: 0.128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 37941 on 1825 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32534 for 1825 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32532 on 1825 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31578 for 1825 obs., Lambda: 0.001, Delta: 0.0293\n", "initial chi^2 31577 on 1825 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31138 for 1825 obs., Lambda: 0.001, Delta: 0.0139\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31137 on 1825 obs.\n", "new chi^2 66854 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 29774 for 1825 obs., Lambda: 0.001, Delta: 0.0438\n", "initial chi^2 29773 on 1825 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6348.6 for 1825 obs., Lambda: 0.001, Delta: 0.787\n", "initial chi^2 6348.4 on 1825 obs.\n", "new chi^2 8781.5 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8754.4 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7559.5 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4644.8 for 1825 obs., Lambda: 0.01, Delta: 0.268\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4644.7 on 1825 obs.\n", "new chi^2 6019.4 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5923.7 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5645.2 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4832 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4549.1 for 1825 obs., Lambda: 1, Delta: 0.0206\n", "initial chi^2 4549.1 on 1825 obs.\n", "new chi^2 5673.1 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4484.8 for 1825 obs., Lambda: 1, Delta: 0.0141\n", "initial chi^2 4484.8 on 1825 obs.\n", "new chi^2 5647.9 on 1825 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4440.5 for 1825 obs., Lambda: 1, Delta: 0.00987\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 37099 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16749 for 4001 obs., Lambda: 0.001, Delta: 0.549\n", "initial chi^2 16749 on 4001 obs.\n", "new chi^2 18397 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18396 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18396 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18411 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17285 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.41s, Chi**2: 16689 for 4001 obs., Lambda: 1, Delta: 0.00356\n", "initial chi^2 16689 on 4001 obs.\n", "new chi^2 17272 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16648 for 4001 obs., Lambda: 1, Delta: 0.0025\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_161.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:42,705] Finished trial#161 resulted in value: 8.467882079989382. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.9506e+05 on 1670 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9223e+05 for 1670 obs., Lambda: 0.001, Delta: 0.807\n", "initial chi^2 1.9223e+05 on 1670 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9223e+05 for 1670 obs., Lambda: 0.001, Delta: 3.24e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.1131e+05 on 1670 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.03e+05 for 1670 obs., Lambda: 0.001, Delta: 0.75\n", "initial chi^2 2.03e+05 on 1670 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.9959e+05 for 1670 obs., Lambda: 0.001, Delta: 0.0168\n", "initial chi^2 1.9959e+05 on 1670 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9798e+05 for 1670 obs., Lambda: 0.001, Delta: 0.00806\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9798e+05 on 1670 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7501e+05 for 1670 obs., Lambda: 0.001, Delta: 0.116\n", "initial chi^2 1.7502e+05 on 1670 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3497e+05 for 1670 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 1.3497e+05 on 1670 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 88480 for 1670 obs., Lambda: 0.001, Delta: 0.344\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 88485 on 1670 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 57794 for 1670 obs., Lambda: 0.001, Delta: 0.347\n", "initial chi^2 57794 on 1670 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 43199 for 1670 obs., Lambda: 0.001, Delta: 0.253\n", "initial chi^2 43197 on 1670 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37664 for 1670 obs., Lambda: 0.001, Delta: 0.128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 40605 on 1670 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 35357 for 1670 obs., Lambda: 0.001, Delta: 0.129\n", "initial chi^2 35355 on 1670 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 34424 for 1670 obs., Lambda: 0.001, Delta: 0.0263\n", "initial chi^2 34423 on 1670 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 33992 for 1670 obs., Lambda: 0.001, Delta: 0.0125\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 33992 on 1670 obs.\n", "new chi^2 68645 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.10s, Chi**2: 32790 for 1670 obs., Lambda: 0.001, Delta: 0.0354\n", "initial chi^2 32788 on 1670 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 8886.9 for 1670 obs., Lambda: 0.001, Delta: 0.729\n", "initial chi^2 8886.6 on 1670 obs.\n", "new chi^2 11088 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 11071 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9861 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.16s, Chi**2: 6955.8 for 1670 obs., Lambda: 0.01, Delta: 0.217\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 6955.8 on 1670 obs.\n", "new chi^2 8116.6 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 8044.3 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 7857.9 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.17s, Chi**2: 6645.8 for 1670 obs., Lambda: 0.1, Delta: 0.0446\n", "initial chi^2 6645.9 on 1670 obs.\n", "new chi^2 7836.3 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 7857.5 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 7111.8 on 1670 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 7111.84.4 stuck > chisq0 6645.87.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 7111.8 for 1670 obs., Lambda: 100, Delta: -0.0701\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 39280 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16746 for 4001 obs., Lambda: 0.001, Delta: 0.574\n", "initial chi^2 16746 on 4001 obs.\n", "new chi^2 18395 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18395 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18397 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18413 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17292 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16694 for 4001 obs., Lambda: 1, Delta: 0.00312\n", "initial chi^2 16694 on 4001 obs.\n", "new chi^2 18512 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16658 for 4001 obs., Lambda: 1, Delta: 0.00214\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_162.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:47,545] Finished trial#162 resulted in value: 8.47054233768335. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0029e+06 on 1680 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.936e+05 for 1680 obs., Lambda: 0.001, Delta: 0.807\n", "initial chi^2 1.936e+05 on 1680 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.936e+05 for 1680 obs., Lambda: 0.001, Delta: 9.91e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 8.1259e+05 on 1680 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0081e+05 for 1680 obs., Lambda: 0.001, Delta: 0.753\n", "initial chi^2 2.0081e+05 on 1680 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9547e+05 for 1680 obs., Lambda: 0.001, Delta: 0.0266\n", "initial chi^2 1.9547e+05 on 1680 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9354e+05 for 1680 obs., Lambda: 0.001, Delta: 0.00988\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.9354e+05 on 1680 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6973e+05 for 1680 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.6974e+05 on 1680 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2805e+05 for 1680 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2807e+05 on 1680 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 82031 for 1680 obs., Lambda: 0.001, Delta: 0.359\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 82035 on 1680 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 54819 for 1680 obs., Lambda: 0.001, Delta: 0.332\n", "initial chi^2 54818 on 1680 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 41990 for 1680 obs., Lambda: 0.001, Delta: 0.234\n", "initial chi^2 41986 on 1680 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 36756 for 1680 obs., Lambda: 0.001, Delta: 0.125\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 36753 on 1680 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 31593 for 1680 obs., Lambda: 0.001, Delta: 0.14\n", "initial chi^2 31592 on 1680 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 30668 for 1680 obs., Lambda: 0.001, Delta: 0.0292\n", "initial chi^2 30668 on 1680 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 30251 for 1680 obs., Lambda: 0.001, Delta: 0.0136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 30250 on 1680 obs.\n", "new chi^2 67287 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29690 for 1680 obs., Lambda: 0.001, Delta: 0.0185\n", "initial chi^2 29688 on 1680 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6201.4 for 1680 obs., Lambda: 0.001, Delta: 0.791\n", "initial chi^2 6201.4 on 1680 obs.\n", "new chi^2 6901.7 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6882 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6715.6 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4492 for 1680 obs., Lambda: 0.01, Delta: 0.276\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 4491.9 on 1680 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 4390.7 for 1680 obs., Lambda: 0.001, Delta: 0.0225\n", "initial chi^2 4390.7 on 1680 obs.\n", "new chi^2 4568.5 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4563.9 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4521.9 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4890.9 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 4847.7 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4877.3 on 1680 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4877.3.4 stuck > chisq0 4390.74.4\n", " Cycle: 1, Time: 0.25s, Chi**2: 4877.3 for 1680 obs., Lambda: 100, Delta: -0.111\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 44242 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 17010 for 4001 obs., Lambda: 0.001, Delta: 0.616\n", "initial chi^2 17010 on 4001 obs.\n", "new chi^2 18444 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18441 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18296 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18234 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18472 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16897 for 4001 obs., Lambda: 1, Delta: 0.00663\n", "initial chi^2 16897 on 4001 obs.\n", "new chi^2 18440 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16810 for 4001 obs., Lambda: 1, Delta: 0.00519\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_163.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:52,598] Finished trial#163 resulted in value: 8.508980261076264. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.4894e+05 on 1592 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.8501e+05 for 1592 obs., Lambda: 0.001, Delta: 0.805\n", "initial chi^2 1.8501e+05 on 1592 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.8501e+05 for 1592 obs., Lambda: 0.001, Delta: 8.55e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 1.9796e+05 on 1592 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.8353e+05 for 1592 obs., Lambda: 0.001, Delta: 0.0729\n", "initial chi^2 1.8353e+05 on 1592 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.8323e+05 for 1592 obs., Lambda: 0.001, Delta: 0.00163\n", "initial chi^2 1.8323e+05 on 1592 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.8312e+05 for 1592 obs., Lambda: 0.001, Delta: 0.000607\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.8312e+05 on 1592 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.6589e+05 for 1592 obs., Lambda: 0.001, Delta: 0.0941\n", "initial chi^2 1.6589e+05 on 1592 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3853e+05 for 1592 obs., Lambda: 0.001, Delta: 0.165\n", "initial chi^2 1.3852e+05 on 1592 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.0917e+05 for 1592 obs., Lambda: 0.001, Delta: 0.212\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.0917e+05 on 1592 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 86983 for 1592 obs., Lambda: 0.001, Delta: 0.203\n", "initial chi^2 86993 on 1592 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 76367 for 1592 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 76378 on 1592 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 75128 for 1592 obs., Lambda: 0.001, Delta: 0.0164\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 75146 on 1592 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 68209 for 1592 obs., Lambda: 0.001, Delta: 0.0923\n", "initial chi^2 68212 on 1592 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 60769 for 1592 obs., Lambda: 0.001, Delta: 0.109\n", "initial chi^2 60767 on 1592 obs.\n", "new chi^2 61216 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 61241 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 61100 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.19s, Chi**2: 60064 for 1592 obs., Lambda: 0.001, Delta: 0.0116\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 60063 on 1592 obs.\n", "new chi^2 2.6989e+05 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.6004e+05 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9091e+05 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.65s, Chi**2: 39776 for 1592 obs., Lambda: 0.1, Delta: 0.338\n", "initial chi^2 39776 on 1592 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 21328 for 1592 obs., Lambda: 0.1, Delta: 0.464\n", "initial chi^2 21331 on 1592 obs.\n", "new chi^2 28931 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21419 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.17s, Chi**2: 19778 for 1592 obs., Lambda: 0.1, Delta: 0.0728\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 19778 on 1592 obs.\n", "new chi^2 29452 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 26716 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21252 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 20976 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 21414 on 1592 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 21414.4 stuck > chisq0 19777.9.4\n", " Cycle: 0, Time: 0.23s, Chi**2: 21414 for 1592 obs., Lambda: 100, Delta: -0.0827\n", "converged\n", "Found 2 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 1.0084e+08 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 96806 for 4001 obs., Lambda: 0.001, Delta: 0.999\n", "initial chi^2 96840 on 4001 obs.\n", " Cycle: 1, Time: 0.21s, Chi**2: 28494 for 4001 obs., Lambda: 0.001, Delta: 0.706\n", "initial chi^2 28482 on 4001 obs.\n", " Cycle: 2, Time: 0.22s, Chi**2: 21505 for 4001 obs., Lambda: 0.001, Delta: 0.245\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_164.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:46:58,076] Finished trial#164 resulted in value: 9.625731113585854. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0448e+06 on 1790 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9167e+05 for 1790 obs., Lambda: 0.001, Delta: 0.817\n", "initial chi^2 1.9167e+05 on 1790 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9167e+05 for 1790 obs., Lambda: 0.001, Delta: 9.32e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.5514e+05 on 1790 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9321e+05 for 1790 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 1.9321e+05 on 1790 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.903e+05 for 1790 obs., Lambda: 0.001, Delta: 0.015\n", "initial chi^2 1.903e+05 on 1790 obs.\n", "new chi^2 1.9129e+05 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 1.9129e+05 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.9129e+05 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.11s, Chi**2: 1.9126e+05 for 1790 obs., Lambda: 0.001, Delta: -0.00501\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9126e+05 on 1790 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6895e+05 for 1790 obs., Lambda: 0.001, Delta: 0.117\n", "initial chi^2 1.6896e+05 on 1790 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 1.2805e+05 for 1790 obs., Lambda: 0.001, Delta: 0.242\n", "initial chi^2 1.2807e+05 on 1790 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 84655 for 1790 obs., Lambda: 0.001, Delta: 0.339\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84656 on 1790 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 58030 for 1790 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 58028 on 1790 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 44408 for 1790 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 44406 on 1790 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 38295 for 1790 obs., Lambda: 0.001, Delta: 0.138\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38293 on 1790 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32890 for 1790 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 32888 on 1790 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31739 for 1790 obs., Lambda: 0.001, Delta: 0.0349\n", "initial chi^2 31739 on 1790 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31212 for 1790 obs., Lambda: 0.001, Delta: 0.0166\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31212 on 1790 obs.\n", "new chi^2 53146 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 28616 for 1790 obs., Lambda: 0.001, Delta: 0.0832\n", "initial chi^2 28614 on 1790 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 7297.7 for 1790 obs., Lambda: 0.001, Delta: 0.745\n", "initial chi^2 7298.4 on 1790 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 6953.5 for 1790 obs., Lambda: 0.001, Delta: 0.0473\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 6955.4 on 1790 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6249.6 for 1790 obs., Lambda: 0.001, Delta: 0.101\n", "initial chi^2 6249.9 on 1790 obs.\n", "new chi^2 6645.4 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6635.7 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6518.1 on 1790 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.20s, Chi**2: 6256.8 for 1790 obs., Lambda: 0.01, Delta: -0.00111\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 47201 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 20155 for 4001 obs., Lambda: 0.001, Delta: 0.573\n", "initial chi^2 20152 on 4001 obs.\n", " Cycle: 1, Time: 0.21s, Chi**2: 18080 for 4001 obs., Lambda: 0.001, Delta: 0.103\n", "initial chi^2 18077 on 4001 obs.\n", " Cycle: 2, Time: 0.21s, Chi**2: 17788 for 4001 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_165.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:02,822] Finished trial#165 resulted in value: 8.75335852506354. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.2529e+05 on 1675 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.5407e+05 for 1675 obs., Lambda: 0.001, Delta: 0.833\n", "initial chi^2 1.5407e+05 on 1675 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.5407e+05 for 1675 obs., Lambda: 0.001, Delta: 1.05e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 7.7317e+05 on 1675 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.5536e+05 for 1675 obs., Lambda: 0.001, Delta: 0.799\n", "initial chi^2 1.5536e+05 on 1675 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.5207e+05 for 1675 obs., Lambda: 0.001, Delta: 0.0212\n", "initial chi^2 1.5207e+05 on 1675 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.5182e+05 for 1675 obs., Lambda: 0.001, Delta: 0.00161\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 1.5182e+05 on 1675 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.3228e+05 for 1675 obs., Lambda: 0.001, Delta: 0.129\n", "initial chi^2 1.3229e+05 on 1675 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 95725 for 1675 obs., Lambda: 0.001, Delta: 0.276\n", "initial chi^2 95745 on 1675 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 58248 for 1675 obs., Lambda: 0.001, Delta: 0.392\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 58245 on 1675 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 38903 for 1675 obs., Lambda: 0.001, Delta: 0.332\n", "initial chi^2 38903 on 1675 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 29465 for 1675 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 29464 on 1675 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 25810 for 1675 obs., Lambda: 0.001, Delta: 0.124\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 25809 on 1675 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 23417 for 1675 obs., Lambda: 0.001, Delta: 0.0927\n", "initial chi^2 23416 on 1675 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 22715 for 1675 obs., Lambda: 0.001, Delta: 0.0299\n", "initial chi^2 22714 on 1675 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 22350 for 1675 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 22350 on 1675 obs.\n", "new chi^2 24512 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 12210 for 1675 obs., Lambda: 0.001, Delta: 0.454\n", "initial chi^2 12210 on 1675 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4738.6 for 1675 obs., Lambda: 0.001, Delta: 0.612\n", "initial chi^2 4739.1 on 1675 obs.\n", "new chi^2 5510.9 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 5471.8 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5236.4 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4990.2 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5536.4 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.23s, Chi**2: 4523.7 for 1675 obs., Lambda: 1, Delta: 0.0455\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 4523.7 on 1675 obs.\n", "new chi^2 5114.6 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4938.6 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4790.6 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5350.7 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6141 on 1675 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6141.04.4 stuck > chisq0 4523.72.4\n", " Cycle: 0, Time: 0.21s, Chi**2: 6141 for 1675 obs., Lambda: 100, Delta: -0.358\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 54934 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 22240 for 4001 obs., Lambda: 0.001, Delta: 0.595\n", "initial chi^2 22245 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18647 for 4001 obs., Lambda: 0.001, Delta: 0.162\n", "initial chi^2 18647 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17878 for 4001 obs., Lambda: 0.001, Delta: 0.0412\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_166.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:07,542] Finished trial#166 resulted in value: 8.775221770209294. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0258e+06 on 1739 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9349e+05 for 1739 obs., Lambda: 0.001, Delta: 0.811\n", "initial chi^2 1.9349e+05 on 1739 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9349e+05 for 1739 obs., Lambda: 0.001, Delta: 2.1e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.3409e+05 on 1739 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9994e+05 for 1739 obs., Lambda: 0.001, Delta: 0.76\n", "initial chi^2 1.9994e+05 on 1739 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9465e+05 for 1739 obs., Lambda: 0.001, Delta: 0.0265\n", "initial chi^2 1.9465e+05 on 1739 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9303e+05 for 1739 obs., Lambda: 0.001, Delta: 0.00832\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9303e+05 on 1739 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7003e+05 for 1739 obs., Lambda: 0.001, Delta: 0.119\n", "initial chi^2 1.7003e+05 on 1739 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2954e+05 for 1739 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 1.2955e+05 on 1739 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84180 for 1739 obs., Lambda: 0.001, Delta: 0.35\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84185 on 1739 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 56294 for 1739 obs., Lambda: 0.001, Delta: 0.331\n", "initial chi^2 56292 on 1739 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 43108 for 1739 obs., Lambda: 0.001, Delta: 0.234\n", "initial chi^2 43106 on 1739 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 37608 for 1739 obs., Lambda: 0.001, Delta: 0.128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 37606 on 1739 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33005 for 1739 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 33004 on 1739 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32059 for 1739 obs., Lambda: 0.001, Delta: 0.0286\n", "initial chi^2 32059 on 1739 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31615 for 1739 obs., Lambda: 0.001, Delta: 0.0138\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31615 on 1739 obs.\n", "new chi^2 74213 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 34783 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.13s, Chi**2: 10535 for 1739 obs., Lambda: 0.01, Delta: 0.667\n", "initial chi^2 10535 on 1739 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6407.3 for 1739 obs., Lambda: 0.01, Delta: 0.392\n", "initial chi^2 6408.2 on 1739 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 6112.5 for 1739 obs., Lambda: 0.01, Delta: 0.0462\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 6113.6 on 1739 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 5476.1 for 1739 obs., Lambda: 0.001, Delta: 0.104\n", "initial chi^2 5476.4 on 1739 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5468.1 for 1739 obs., Lambda: 0.001, Delta: 0.00151\n", "initial chi^2 5468.6 on 1739 obs.\n", "new chi^2 6929.3 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6929.5 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6921.6 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6787.8 on 1739 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 5433.4 for 1739 obs., Lambda: 0.01, Delta: 0.00644\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 65028 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 28385 for 4001 obs., Lambda: 0.001, Delta: 0.563\n", "initial chi^2 28380 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 21495 for 4001 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 21492 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19966 for 4001 obs., Lambda: 0.001, Delta: 0.071\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_167.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:12,172] Finished trial#167 resulted in value: 9.273572748370144. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0394e+06 on 1766 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9459e+05 for 1766 obs., Lambda: 0.001, Delta: 0.813\n", "initial chi^2 1.9459e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9459e+05 for 1766 obs., Lambda: 0.001, Delta: 8.87e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 1 variables:\n", "initial chi^2 8.292e+05 on 1766 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 8.1682e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0149\n", "initial chi^2 8.1682e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 8.1682e+05 for 1766 obs., Lambda: 0.001, Delta: 9.6e-08\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 8.1682e+05 on 1766 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 7.9468e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0271\n", "initial chi^2 7.9468e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 7.6182e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0413\n", "initial chi^2 7.6182e+05 on 1766 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 7.2415e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0495\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 7.2415e+05 on 1766 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 6.8218e+05 for 1766 obs., Lambda: 0.001, Delta: 0.058\n", "initial chi^2 6.8218e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 6.4954e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0479\n", "initial chi^2 6.4954e+05 on 1766 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 6.2614e+05 for 1766 obs., Lambda: 0.001, Delta: 0.036\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 5 variables:\n", "initial chi^2 6.2614e+05 on 1766 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 6.0281e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0373\n", "initial chi^2 6.0281e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5.9559e+05 for 1766 obs., Lambda: 0.001, Delta: 0.012\n", "initial chi^2 5.9558e+05 on 1766 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 5.9295e+05 for 1766 obs., Lambda: 0.001, Delta: 0.00442\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 5.9295e+05 on 1766 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 5.1197e+05 for 1766 obs., Lambda: 0.001, Delta: 0.137\n", "initial chi^2 5.1197e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 4.5209e+05 for 1766 obs., Lambda: 0.001, Delta: 0.117\n", "initial chi^2 4.5207e+05 on 1766 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 4.5071e+05 for 1766 obs., Lambda: 0.001, Delta: 0.00302\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 4.5068e+05 on 1766 obs.\n", " Cycle: 0, Time: 0.15s, Chi**2: 4.0839e+05 for 1766 obs., Lambda: 0.001, Delta: 0.0938\n", "initial chi^2 4.0868e+05 on 1766 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 3.4552e+05 for 1766 obs., Lambda: 0.001, Delta: 0.155\n", "initial chi^2 3.4538e+05 on 1766 obs.\n", " Cycle: 2, Time: 0.13s, Chi**2: 3.0449e+05 for 1766 obs., Lambda: 0.001, Delta: 0.118\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.4832e+06 on 4001 obs.\n", " Cycle: 0, Time: 0.39s, Chi**2: 1.4543e+06 for 4001 obs., Lambda: 0.001, Delta: 0.414\n", "initial chi^2 1.4538e+06 on 4001 obs.\n", "new chi^2 4.9112e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4.6026e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.8033e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.6495e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.4936e+06 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.73s, Chi**2: 1.5001e+06 for 4001 obs., Lambda: 1, Delta: -0.0318\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_168.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:17,804] Finished trial#168 resulted in value: 1000000000.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.2105e+06 on 2189 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9867e+05 for 2189 obs., Lambda: 0.001, Delta: 0.836\n", "initial chi^2 1.9867e+05 on 2189 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9867e+05 for 2189 obs., Lambda: 0.001, Delta: 1.06e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 5.4159e+07 on 2189 obs.\n", "new chi^2 5.4445e+14 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.8997e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.5377e+15 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.682e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1686e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.16862e+16.4 stuck > chisq0 5.41588e+07.4\n", " Cycle: 0, Time: 0.22s, Chi**2: 1.1686e+16 for 2189 obs., Lambda: 100, Delta: -2.16e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 5.4159e+07 on 2189 obs.\n", "new chi^2 5.2411e+14 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.8944e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.5378e+15 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.6827e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1686e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.16861e+16.4 stuck > chisq0 5.41588e+07.4\n", " Cycle: 0, Time: 0.21s, Chi**2: 1.1686e+16 for 2189 obs., Lambda: 100, Delta: -2.16e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 5.4159e+07 on 2189 obs.\n", "new chi^2 5.2411e+14 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.8944e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.5378e+15 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.6827e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1686e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.16861e+16.4 stuck > chisq0 5.41588e+07.4\n", " Cycle: 0, Time: 0.21s, Chi**2: 1.1686e+16 for 2189 obs., Lambda: 100, Delta: -2.16e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 5.4159e+07 on 2189 obs.\n", "new chi^2 5.5308e+14 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.8969e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.5398e+15 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.6828e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1686e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.16861e+16.4 stuck > chisq0 5.41588e+07.4\n", " Cycle: 0, Time: 0.26s, Chi**2: 1.1686e+16 for 2189 obs., Lambda: 100, Delta: -2.16e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 5.4159e+07 on 2189 obs.\n", "new chi^2 4.084e+14 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.927e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.5265e+15 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.6801e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1686e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.1686e+16.4 stuck > chisq0 5.41588e+07.4\n", " Cycle: 0, Time: 0.27s, Chi**2: 1.1686e+16 for 2189 obs., Lambda: 100, Delta: -2.16e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5.4159e+07 on 2189 obs.\n", "new chi^2 3.5128e+14 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.9354e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 4.4608e+15 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.6907e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.167e+16 on 2189 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.16699e+16.4 stuck > chisq0 5.41588e+07.4\n", " Cycle: 0, Time: 0.33s, Chi**2: 1.167e+16 for 2189 obs., Lambda: 100, Delta: -2.15e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5.261e+08 on 4001 obs.\n", "new chi^2 2.7859e+14 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.9521e+17 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 3.8959e+16 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 1.6191e+17 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 1.1457e+17 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 1.14566e+17.4 stuck > chisq0 5.26098e+08.4\n", " Cycle: 0, Time: 0.36s, Chi**2: 1.1457e+17 for 4001 obs., Lambda: 100, Delta: -2.18e+08\n", "converged\n", "Found 4 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_169.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:22,374] Finished trial#169 resulted in value: 100.0. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.8613e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.8345e+05 for 1687 obs., Lambda: 0.001, Delta: 0.814\n", "initial chi^2 1.8345e+05 on 1687 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.8344e+05 for 1687 obs., Lambda: 0.001, Delta: 9.08e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.1568e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.8996e+05 for 1687 obs., Lambda: 0.001, Delta: 0.767\n", "initial chi^2 1.8996e+05 on 1687 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.8337e+05 for 1687 obs., Lambda: 0.001, Delta: 0.0347\n", "initial chi^2 1.8337e+05 on 1687 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.8186e+05 for 1687 obs., Lambda: 0.001, Delta: 0.00825\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.8186e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.6455e+05 for 1687 obs., Lambda: 0.001, Delta: 0.0952\n", "initial chi^2 1.6455e+05 on 1687 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3748e+05 for 1687 obs., Lambda: 0.001, Delta: 0.165\n", "initial chi^2 1.3747e+05 on 1687 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.0809e+05 for 1687 obs., Lambda: 0.001, Delta: 0.214\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.0809e+05 on 1687 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 84732 for 1687 obs., Lambda: 0.001, Delta: 0.216\n", "initial chi^2 84741 on 1687 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 73720 for 1687 obs., Lambda: 0.001, Delta: 0.13\n", "initial chi^2 73733 on 1687 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 73036 for 1687 obs., Lambda: 0.001, Delta: 0.00946\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 73056 on 1687 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 66738 for 1687 obs., Lambda: 0.001, Delta: 0.0865\n", "initial chi^2 66741 on 1687 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 60705 for 1687 obs., Lambda: 0.001, Delta: 0.0904\n", "initial chi^2 60703 on 1687 obs.\n", "new chi^2 61487 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 61475 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 61319 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 2, Time: 0.12s, Chi**2: 60216 for 1687 obs., Lambda: 0.001, Delta: 0.00802\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 60215 on 1687 obs.\n", "new chi^2 2.6039e+05 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 2.5402e+05 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 1.9031e+05 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.62s, Chi**2: 39689 for 1687 obs., Lambda: 0.1, Delta: 0.341\n", "initial chi^2 39689 on 1687 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 20744 for 1687 obs., Lambda: 0.1, Delta: 0.477\n", "initial chi^2 20747 on 1687 obs.\n", "new chi^2 29263 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21168 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.12s, Chi**2: 19357 for 1687 obs., Lambda: 0.1, Delta: 0.067\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 19356 on 1687 obs.\n", "new chi^2 29583 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 26369 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 21092 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 20700 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.18s, Chi**2: 19193 for 1687 obs., Lambda: 1, Delta: 0.00843\n", "initial chi^2 19193 on 1687 obs.\n", "new chi^2 20654 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.11s, Chi**2: 19054 for 1687 obs., Lambda: 1, Delta: 0.00725\n", "initial chi^2 19054 on 1687 obs.\n", "new chi^2 20613 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 21071 on 1687 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 21071.4 stuck > chisq0 19054.4\n", " Cycle: 2, Time: 0.13s, Chi**2: 21071 for 1687 obs., Lambda: 100, Delta: -0.106\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 3.208e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.22s, Chi**2: 93634 for 4001 obs., Lambda: 0.001, Delta: 0.708\n", "initial chi^2 93662 on 4001 obs.\n", " Cycle: 1, Time: 0.22s, Chi**2: 28663 for 4001 obs., Lambda: 0.001, Delta: 0.694\n", "initial chi^2 28654 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 21409 for 4001 obs., Lambda: 0.001, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_170.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:27,743] Finished trial#170 resulted in value: 9.60393572551273. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1224e+06 on 1973 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9594e+05 for 1973 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.9594e+05 on 1973 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9594e+05 for 1973 obs., Lambda: 0.001, Delta: 9.54e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.314e+05 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0247e+05 for 1973 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 2.0247e+05 on 1973 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9762e+05 for 1973 obs., Lambda: 0.001, Delta: 0.0239\n", "initial chi^2 1.9762e+05 on 1973 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9608e+05 for 1973 obs., Lambda: 0.001, Delta: 0.00783\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9608e+05 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7187e+05 for 1973 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7188e+05 on 1973 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2943e+05 for 1973 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2945e+05 on 1973 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84621 for 1973 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84623 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58089 for 1973 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 58086 on 1973 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44840 for 1973 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44837 on 1973 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38731 for 1973 obs., Lambda: 0.001, Delta: 0.136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38728 on 1973 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 33261 for 1973 obs., Lambda: 0.001, Delta: 0.141\n", "initial chi^2 33259 on 1973 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32181 for 1973 obs., Lambda: 0.001, Delta: 0.0324\n", "initial chi^2 32180 on 1973 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31679 for 1973 obs., Lambda: 0.001, Delta: 0.0156\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31679 on 1973 obs.\n", "new chi^2 64945 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 29087 for 1973 obs., Lambda: 0.001, Delta: 0.0818\n", "initial chi^2 29086 on 1973 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6571.7 for 1973 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 6571.5 on 1973 obs.\n", "new chi^2 7698.3 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7617.3 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7916.5 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4853.2 for 1973 obs., Lambda: 0.01, Delta: 0.261\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4853 on 1973 obs.\n", "new chi^2 5292.5 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6105.8 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5869.2 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5915.6 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4769.9 for 1973 obs., Lambda: 1, Delta: 0.0171\n", "initial chi^2 4769.9 on 1973 obs.\n", "new chi^2 5886.5 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5215.9 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5215.93.4 stuck > chisq0 4769.91.4\n", " Cycle: 1, Time: 0.14s, Chi**2: 5215.9 for 1973 obs., Lambda: 100, Delta: -0.0935\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 37928 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16813 for 4001 obs., Lambda: 0.001, Delta: 0.557\n", "initial chi^2 16814 on 4001 obs.\n", "new chi^2 18338 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18337 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18342 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18446 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18584 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.41s, Chi**2: 16751 for 4001 obs., Lambda: 1, Delta: 0.0037\n", "initial chi^2 16751 on 4001 obs.\n", "new chi^2 18569 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16712 for 4001 obs., Lambda: 1, Delta: 0.00234\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_171.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:33,094] Finished trial#171 resulted in value: 8.484255684844232. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1173e+06 on 1957 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9584e+05 for 1957 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.9584e+05 on 1957 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9584e+05 for 1957 obs., Lambda: 0.001, Delta: 9.43e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2425e+05 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9787e+05 for 1957 obs., Lambda: 0.001, Delta: 0.786\n", "initial chi^2 1.9787e+05 on 1957 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9414e+05 for 1957 obs., Lambda: 0.001, Delta: 0.0189\n", "initial chi^2 1.9414e+05 on 1957 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9392e+05 for 1957 obs., Lambda: 0.001, Delta: 0.00114\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9392e+05 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7049e+05 for 1957 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.705e+05 on 1957 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.286e+05 for 1957 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2861e+05 on 1957 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83976 for 1957 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83978 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57488 for 1957 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57486 on 1957 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44358 for 1957 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44354 on 1957 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38413 for 1957 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38410 on 1957 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32971 for 1957 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32970 on 1957 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31949 for 1957 obs., Lambda: 0.001, Delta: 0.031\n", "initial chi^2 31948 on 1957 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31474 for 1957 obs., Lambda: 0.001, Delta: 0.0148\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31473 on 1957 obs.\n", "new chi^2 66638 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28884 for 1957 obs., Lambda: 0.001, Delta: 0.0823\n", "initial chi^2 28883 on 1957 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6411.6 for 1957 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6411.6 on 1957 obs.\n", "new chi^2 7391.2 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7356.2 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7051.5 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4792.1 for 1957 obs., Lambda: 0.01, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4792 on 1957 obs.\n", "new chi^2 6295.6 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6164.6 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5922.6 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5917.7 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4704.8 for 1957 obs., Lambda: 1, Delta: 0.0182\n", "initial chi^2 4704.8 on 1957 obs.\n", "new chi^2 5884.7 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4643.9 for 1957 obs., Lambda: 1, Delta: 0.0129\n", "initial chi^2 4643.9 on 1957 obs.\n", "new chi^2 5844.4 on 1957 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4606.1 for 1957 obs., Lambda: 1, Delta: 0.00814\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38011 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16752 for 4001 obs., Lambda: 0.001, Delta: 0.559\n", "initial chi^2 16752 on 4001 obs.\n", "new chi^2 18366 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18366 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18367 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18327 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17266 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16682 for 4001 obs., Lambda: 1, Delta: 0.00418\n", "initial chi^2 16682 on 4001 obs.\n", "new chi^2 17253 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16637 for 4001 obs., Lambda: 1, Delta: 0.00265\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_172.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:38,591] Finished trial#172 resulted in value: 8.465267415541147. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1253e+06 on 1958 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9528e+05 for 1958 obs., Lambda: 0.001, Delta: 0.826\n", "initial chi^2 1.9528e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9528e+05 for 1958 obs., Lambda: 0.001, Delta: 1.13e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2165e+05 on 1958 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0739e+05 for 1958 obs., Lambda: 0.001, Delta: 0.775\n", "initial chi^2 2.0739e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 2.0097e+05 for 1958 obs., Lambda: 0.001, Delta: 0.031\n", "initial chi^2 2.0097e+05 on 1958 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.984e+05 for 1958 obs., Lambda: 0.001, Delta: 0.0128\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.984e+05 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7448e+05 for 1958 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7449e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3327e+05 for 1958 obs., Lambda: 0.001, Delta: 0.236\n", "initial chi^2 1.3329e+05 on 1958 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 87124 for 1958 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 87129 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58172 for 1958 obs., Lambda: 0.001, Delta: 0.332\n", "initial chi^2 58171 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44316 for 1958 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 44313 on 1958 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38486 for 1958 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38484 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32977 for 1958 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32975 on 1958 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31998 for 1958 obs., Lambda: 0.001, Delta: 0.0296\n", "initial chi^2 31998 on 1958 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31546 for 1958 obs., Lambda: 0.001, Delta: 0.0141\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31545 on 1958 obs.\n", "new chi^2 68127 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 30367 for 1958 obs., Lambda: 0.001, Delta: 0.0374\n", "initial chi^2 30365 on 1958 obs.\n", " Cycle: 1, Time: 0.14s, Chi**2: 6716.2 for 1958 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 6716.4 on 1958 obs.\n", "new chi^2 8162.6 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8141.6 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7280.5 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4985.6 for 1958 obs., Lambda: 0.01, Delta: 0.258\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4985.6 on 1958 obs.\n", "new chi^2 5423.9 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6319.3 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6040.5 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5196.8 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.24s, Chi**2: 4885.5 for 1958 obs., Lambda: 1, Delta: 0.0201\n", "initial chi^2 4885.5 on 1958 obs.\n", "new chi^2 5179.9 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4817 for 1958 obs., Lambda: 1, Delta: 0.014\n", "initial chi^2 4817 on 1958 obs.\n", "new chi^2 5166.5 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.16s, Chi**2: 4771 for 1958 obs., Lambda: 1, Delta: 0.00955\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 34567 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16793 for 4001 obs., Lambda: 0.001, Delta: 0.514\n", "initial chi^2 16793 on 4001 obs.\n", "new chi^2 18412 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18411 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18410 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18426 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.36s, Chi**2: 16569 for 4001 obs., Lambda: 0.1, Delta: 0.0133\n", "initial chi^2 16569 on 4001 obs.\n", "new chi^2 18310 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18459 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 17293 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 17293.1.4 stuck > chisq0 16569.1.4\n", " Cycle: 2, Time: 0.24s, Chi**2: 17293 for 4001 obs., Lambda: 100, Delta: -0.0437\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_173.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:44,127] Finished trial#173 resulted in value: 8.447850697469105. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1472e+06 on 2018 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9577e+05 for 2018 obs., Lambda: 0.001, Delta: 0.829\n", "initial chi^2 1.9577e+05 on 2018 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9577e+05 for 2018 obs., Lambda: 0.001, Delta: 9.74e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.3728e+05 on 2018 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0317e+05 for 2018 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 2.0317e+05 on 2018 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9612e+05 for 2018 obs., Lambda: 0.001, Delta: 0.0347\n", "initial chi^2 1.9612e+05 on 2018 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9446e+05 for 2018 obs., Lambda: 0.001, Delta: 0.00847\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9446e+05 on 2018 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.707e+05 for 2018 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7071e+05 on 2018 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2892e+05 for 2018 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2894e+05 on 2018 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84088 for 2018 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 84090 on 2018 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57420 for 2018 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57418 on 2018 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44340 for 2018 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44337 on 2018 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 38498 for 2018 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38495 on 2018 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33002 for 2018 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33000 on 2018 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31905 for 2018 obs., Lambda: 0.001, Delta: 0.0332\n", "initial chi^2 31904 on 2018 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31401 for 2018 obs., Lambda: 0.001, Delta: 0.0158\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31401 on 2018 obs.\n", "new chi^2 67669 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29834 for 2018 obs., Lambda: 0.001, Delta: 0.0499\n", "initial chi^2 29832 on 2018 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6572.5 for 2018 obs., Lambda: 0.001, Delta: 0.78\n", "initial chi^2 6572.6 on 2018 obs.\n", "new chi^2 7451.1 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7423.8 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7189 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 4906.5 for 2018 obs., Lambda: 0.01, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4906.4 on 2018 obs.\n", "new chi^2 5364.4 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6265.9 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5980 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.18s, Chi**2: 4599 for 2018 obs., Lambda: 0.1, Delta: 0.0627\n", "initial chi^2 4599 on 2018 obs.\n", "new chi^2 5940.1 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5871 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4582.9 for 2018 obs., Lambda: 1, Delta: 0.00349\n", "initial chi^2 4582.9 on 2018 obs.\n", "new chi^2 5861 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5056.1 on 2018 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5056.1.4 stuck > chisq0 4582.94.4\n", " Cycle: 2, Time: 0.13s, Chi**2: 5056.1 for 2018 obs., Lambda: 100, Delta: -0.103\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 36099 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16952 for 4001 obs., Lambda: 0.001, Delta: 0.53\n", "initial chi^2 16952 on 4001 obs.\n", "new chi^2 18478 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18475 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18474 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18488 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18656 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16883 for 4001 obs., Lambda: 1, Delta: 0.00411\n", "initial chi^2 16883 on 4001 obs.\n", "new chi^2 18626 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16831 for 4001 obs., Lambda: 1, Delta: 0.00304\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_174.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:49,570] Finished trial#174 resulted in value: 8.514449249164455. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1321e+06 on 1973 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9535e+05 for 1973 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.9535e+05 on 1973 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9534e+05 for 1973 obs., Lambda: 0.001, Delta: 9.85e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2741e+05 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0921e+05 for 1973 obs., Lambda: 0.001, Delta: 0.774\n", "initial chi^2 2.0921e+05 on 1973 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 2.0289e+05 for 1973 obs., Lambda: 0.001, Delta: 0.0302\n", "initial chi^2 2.0289e+05 on 1973 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.0018e+05 for 1973 obs., Lambda: 0.001, Delta: 0.0133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.0018e+05 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7588e+05 for 1973 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7589e+05 on 1973 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3406e+05 for 1973 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 1.3407e+05 on 1973 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 87623 for 1973 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 87628 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58624 for 1973 obs., Lambda: 0.001, Delta: 0.331\n", "initial chi^2 58623 on 1973 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44659 for 1973 obs., Lambda: 0.001, Delta: 0.238\n", "initial chi^2 44656 on 1973 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38685 for 1973 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38682 on 1973 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33160 for 1973 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33158 on 1973 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32174 for 1973 obs., Lambda: 0.001, Delta: 0.0297\n", "initial chi^2 32173 on 1973 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31719 for 1973 obs., Lambda: 0.001, Delta: 0.0141\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31718 on 1973 obs.\n", "new chi^2 68612 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 30442 for 1973 obs., Lambda: 0.001, Delta: 0.0402\n", "initial chi^2 30440 on 1973 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6655.4 for 1973 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6655.1 on 1973 obs.\n", "new chi^2 8162.2 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 8105.7 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7232.6 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4912.9 for 1973 obs., Lambda: 0.01, Delta: 0.262\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4912.9 on 1973 obs.\n", "new chi^2 6278.9 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6192.1 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5943.6 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5139 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.23s, Chi**2: 4822.3 for 1973 obs., Lambda: 1, Delta: 0.0184\n", "initial chi^2 4822.3 on 1973 obs.\n", "new chi^2 5121.3 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4759.3 for 1973 obs., Lambda: 1, Delta: 0.0131\n", "initial chi^2 4759.2 on 1973 obs.\n", "new chi^2 6006.7 on 1973 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.13s, Chi**2: 4715.8 for 1973 obs., Lambda: 1, Delta: 0.00914\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 34534 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16821 for 4001 obs., Lambda: 0.001, Delta: 0.513\n", "initial chi^2 16820 on 4001 obs.\n", "new chi^2 18443 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18443 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18441 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18456 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.34s, Chi**2: 16599 for 4001 obs., Lambda: 0.1, Delta: 0.0132\n", "initial chi^2 16599 on 4001 obs.\n", "new chi^2 18326 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18480 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.27s, Chi**2: 16585 for 4001 obs., Lambda: 1, Delta: 0.000872\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_175.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:55,042] Finished trial#175 resulted in value: 8.451814559237853. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1262e+06 on 1960 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9521e+05 for 1960 obs., Lambda: 0.001, Delta: 0.827\n", "initial chi^2 1.9521e+05 on 1960 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9521e+05 for 1960 obs., Lambda: 0.001, Delta: 1.71e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2292e+05 on 1960 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0586e+05 for 1960 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 2.0586e+05 on 1960 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9934e+05 for 1960 obs., Lambda: 0.001, Delta: 0.0317\n", "initial chi^2 1.9934e+05 on 1960 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9694e+05 for 1960 obs., Lambda: 0.001, Delta: 0.012\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9694e+05 on 1960 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7309e+05 for 1960 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.731e+05 on 1960 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3179e+05 for 1960 obs., Lambda: 0.001, Delta: 0.239\n", "initial chi^2 1.3181e+05 on 1960 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 86189 for 1960 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 86194 on 1960 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57942 for 1960 obs., Lambda: 0.001, Delta: 0.328\n", "initial chi^2 57941 on 1960 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44325 for 1960 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 44322 on 1960 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38490 for 1960 obs., Lambda: 0.001, Delta: 0.132\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38488 on 1960 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32957 for 1960 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32956 on 1960 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31959 for 1960 obs., Lambda: 0.001, Delta: 0.0302\n", "initial chi^2 31959 on 1960 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31500 for 1960 obs., Lambda: 0.001, Delta: 0.0143\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 31500 on 1960 obs.\n", "new chi^2 75281 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 32361 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.17s, Chi**2: 9355.5 for 1960 obs., Lambda: 0.01, Delta: 0.703\n", "initial chi^2 9356.4 on 1960 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 5454.1 for 1960 obs., Lambda: 0.01, Delta: 0.417\n", "initial chi^2 5454.3 on 1960 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 5262.8 for 1960 obs., Lambda: 0.01, Delta: 0.0351\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 5263.2 on 1960 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 5144.6 for 1960 obs., Lambda: 0.001, Delta: 0.0225\n", "initial chi^2 5144.8 on 1960 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5104.4 for 1960 obs., Lambda: 0.001, Delta: 0.00786\n", "initial chi^2 5104.6 on 1960 obs.\n", "new chi^2 6624.9 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 6624.4 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6616.6 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6327.6 on 1960 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 5082.4 for 1960 obs., Lambda: 0.01, Delta: 0.00435\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "initial chi^2 56879 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 28647 for 4001 obs., Lambda: 0.001, Delta: 0.496\n", "initial chi^2 28643 on 4001 obs.\n", " Cycle: 1, Time: 0.20s, Chi**2: 21097 for 4001 obs., Lambda: 0.001, Delta: 0.263\n", "initial chi^2 21093 on 4001 obs.\n", " Cycle: 2, Time: 0.18s, Chi**2: 19012 for 4001 obs., Lambda: 0.001, Delta: 0.0987\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_176.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:47:59,962] Finished trial#176 resulted in value: 9.049278544990784. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1029e+06 on 1912 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9536e+05 for 1912 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.9536e+05 on 1912 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9535e+05 for 1912 obs., Lambda: 0.001, Delta: 9.2e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.9254e+05 on 1912 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0809e+05 for 1912 obs., Lambda: 0.001, Delta: 0.767\n", "initial chi^2 2.0809e+05 on 1912 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0065e+05 for 1912 obs., Lambda: 0.001, Delta: 0.0357\n", "initial chi^2 2.0065e+05 on 1912 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9781e+05 for 1912 obs., Lambda: 0.001, Delta: 0.0142\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9781e+05 on 1912 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7344e+05 for 1912 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7345e+05 on 1912 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.316e+05 for 1912 obs., Lambda: 0.001, Delta: 0.241\n", "initial chi^2 1.3162e+05 on 1912 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85919 for 1912 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 85924 on 1912 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57856 for 1912 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 57854 on 1912 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44262 for 1912 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 44258 on 1912 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38313 for 1912 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38310 on 1912 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32846 for 1912 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32844 on 1912 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31837 for 1912 obs., Lambda: 0.001, Delta: 0.0307\n", "initial chi^2 31837 on 1912 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31376 for 1912 obs., Lambda: 0.001, Delta: 0.0145\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31376 on 1912 obs.\n", "new chi^2 66541 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28916 for 1912 obs., Lambda: 0.001, Delta: 0.0784\n", "initial chi^2 28915 on 1912 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6350.1 for 1912 obs., Lambda: 0.001, Delta: 0.78\n", "initial chi^2 6350 on 1912 obs.\n", "new chi^2 7996.9 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7959.2 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7635 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4717.7 for 1912 obs., Lambda: 0.01, Delta: 0.257\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4717.6 on 1912 obs.\n", "new chi^2 6164 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6031.6 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5806.8 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5839.8 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4649.3 for 1912 obs., Lambda: 1, Delta: 0.0145\n", "initial chi^2 4649.3 on 1912 obs.\n", "new chi^2 5815.2 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4571.3 for 1912 obs., Lambda: 1, Delta: 0.0168\n", "initial chi^2 4571.3 on 1912 obs.\n", "new chi^2 5766.3 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5039.4 on 1912 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5039.38.4 stuck > chisq0 4571.28.4\n", " Cycle: 2, Time: 0.15s, Chi**2: 5039.4 for 1912 obs., Lambda: 100, Delta: -0.102\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 36334 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 16835 for 4001 obs., Lambda: 0.001, Delta: 0.537\n", "initial chi^2 16835 on 4001 obs.\n", "new chi^2 18422 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18421 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18422 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18469 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17385 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 16776 for 4001 obs., Lambda: 1, Delta: 0.00354\n", "initial chi^2 16776 on 4001 obs.\n", "new chi^2 18631 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16739 for 4001 obs., Lambda: 1, Delta: 0.0022\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_177.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:05,229] Finished trial#177 resulted in value: 8.49104922099681. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0838e+06 on 1875 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.918e+05 for 1875 obs., Lambda: 0.001, Delta: 0.823\n", "initial chi^2 1.918e+05 on 1875 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9179e+05 for 1875 obs., Lambda: 0.001, Delta: 1.03e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.9089e+05 on 1875 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9678e+05 for 1875 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 1.9678e+05 on 1875 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9115e+05 for 1875 obs., Lambda: 0.001, Delta: 0.0286\n", "initial chi^2 1.9115e+05 on 1875 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9093e+05 for 1875 obs., Lambda: 0.001, Delta: 0.0012\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9093e+05 on 1875 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6845e+05 for 1875 obs., Lambda: 0.001, Delta: 0.118\n", "initial chi^2 1.6846e+05 on 1875 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2803e+05 for 1875 obs., Lambda: 0.001, Delta: 0.24\n", "initial chi^2 1.2805e+05 on 1875 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 85043 for 1875 obs., Lambda: 0.001, Delta: 0.336\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85044 on 1875 obs.\n", " Cycle: 0, Time: 0.06s, Chi**2: 58265 for 1875 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 58263 on 1875 obs.\n", " Cycle: 1, Time: 0.06s, Chi**2: 44598 for 1875 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 44596 on 1875 obs.\n", " Cycle: 2, Time: 0.06s, Chi**2: 38368 for 1875 obs., Lambda: 0.001, Delta: 0.14\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38366 on 1875 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32924 for 1875 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32922 on 1875 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31775 for 1875 obs., Lambda: 0.001, Delta: 0.0349\n", "initial chi^2 31774 on 1875 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31245 for 1875 obs., Lambda: 0.001, Delta: 0.0166\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31245 on 1875 obs.\n", "new chi^2 50574 on 1875 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 26521 for 1875 obs., Lambda: 0.001, Delta: 0.151\n", "initial chi^2 26519 on 1875 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 6925.7 for 1875 obs., Lambda: 0.001, Delta: 0.739\n", "initial chi^2 6926.3 on 1875 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 6815.6 for 1875 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 6817.5 on 1875 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6520 for 1875 obs., Lambda: 0.001, Delta: 0.0436\n", "initial chi^2 6520.2 on 1875 obs.\n", "new chi^2 6810.1 on 1875 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 6801.4 on 1875 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6733.4 on 1875 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.16s, Chi**2: 6545.7 for 1875 obs., Lambda: 0.01, Delta: -0.00392\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 45414 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 20274 for 4001 obs., Lambda: 0.001, Delta: 0.554\n", "initial chi^2 20272 on 4001 obs.\n", " Cycle: 1, Time: 0.17s, Chi**2: 18119 for 4001 obs., Lambda: 0.001, Delta: 0.106\n", "initial chi^2 18116 on 4001 obs.\n", " Cycle: 2, Time: 0.17s, Chi**2: 17801 for 4001 obs., Lambda: 0.001, Delta: 0.0174\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_178.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:09,863] Finished trial#178 resulted in value: 8.756392468124124. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.12e+06 on 1975 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.96e+05 for 1975 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.96e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.96e+05 for 1975 obs., Lambda: 0.001, Delta: 9.71e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.3169e+05 on 1975 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 2.0105e+05 for 1975 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 2.0105e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.9646e+05 for 1975 obs., Lambda: 0.001, Delta: 0.0228\n", "initial chi^2 1.9646e+05 on 1975 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9524e+05 for 1975 obs., Lambda: 0.001, Delta: 0.00619\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9524e+05 on 1975 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7138e+05 for 1975 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7139e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.293e+05 for 1975 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2932e+05 on 1975 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84505 for 1975 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84508 on 1975 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57899 for 1975 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57896 on 1975 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44731 for 1975 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44727 on 1975 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38726 for 1975 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38723 on 1975 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33175 for 1975 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33173 on 1975 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32041 for 1975 obs., Lambda: 0.001, Delta: 0.0341\n", "initial chi^2 32041 on 1975 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31517 for 1975 obs., Lambda: 0.001, Delta: 0.0164\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31516 on 1975 obs.\n", "new chi^2 65970 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28619 for 1975 obs., Lambda: 0.001, Delta: 0.0919\n", "initial chi^2 28617 on 1975 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6340.1 for 1975 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6340.1 on 1975 obs.\n", "new chi^2 7319.8 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7281.6 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6978.1 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4732.1 for 1975 obs., Lambda: 0.01, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4732 on 1975 obs.\n", "new chi^2 6218 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6082.3 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5843 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5857.6 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4652.9 for 1975 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4652.9 on 1975 obs.\n", "new chi^2 5812.4 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4602.6 for 1975 obs., Lambda: 1, Delta: 0.0108\n", "initial chi^2 4602.5 on 1975 obs.\n", "new chi^2 5792.2 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5066.3 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5066.32.4 stuck > chisq0 4602.55.4\n", " Cycle: 2, Time: 0.14s, Chi**2: 5066.3 for 1975 obs., Lambda: 100, Delta: -0.101\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 39408 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16724 for 4001 obs., Lambda: 0.001, Delta: 0.576\n", "initial chi^2 16724 on 4001 obs.\n", "new chi^2 18370 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18370 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18374 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18403 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17273 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.42s, Chi**2: 16665 for 4001 obs., Lambda: 1, Delta: 0.00355\n", "initial chi^2 16665 on 4001 obs.\n", "new chi^2 18507 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16630 for 4001 obs., Lambda: 1, Delta: 0.00211\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_179.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:15,141] Finished trial#179 resulted in value: 8.463288633385435. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1151e+06 on 1949 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9576e+05 for 1949 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9576e+05 on 1949 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9575e+05 for 1949 obs., Lambda: 0.001, Delta: 9.36e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2024e+05 on 1949 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0037e+05 for 1949 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 2.0037e+05 on 1949 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9525e+05 for 1949 obs., Lambda: 0.001, Delta: 0.0255\n", "initial chi^2 1.9525e+05 on 1949 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9406e+05 for 1949 obs., Lambda: 0.001, Delta: 0.00608\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9406e+05 on 1949 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.6866e+05 for 1949 obs., Lambda: 0.001, Delta: 0.131\n", "initial chi^2 1.6868e+05 on 1949 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2559e+05 for 1949 obs., Lambda: 0.001, Delta: 0.255\n", "initial chi^2 1.2564e+05 on 1949 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 89793 for 1949 obs., Lambda: 0.001, Delta: 0.285\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 89820 on 1949 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 76488 for 1949 obs., Lambda: 0.001, Delta: 0.148\n", "initial chi^2 76498 on 1949 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 74059 for 1949 obs., Lambda: 0.001, Delta: 0.0319\n", "initial chi^2 74061 on 1949 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 73896 for 1949 obs., Lambda: 0.001, Delta: 0.00224\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 73895 on 1949 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 69832 for 1949 obs., Lambda: 0.001, Delta: 0.055\n", "initial chi^2 69833 on 1949 obs.\n", "new chi^2 70362 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 70356 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 70340 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.18s, Chi**2: 70224 for 1949 obs., Lambda: 0.01, Delta: -0.0056\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 70224 on 1949 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 41152 for 1949 obs., Lambda: 0.001, Delta: 0.414\n", "initial chi^2 41158 on 1949 obs.\n", "new chi^2 80951 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 80136 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 72508 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 45609 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.22s, Chi**2: 35839 for 1949 obs., Lambda: 0.1, Delta: 0.129\n", "initial chi^2 35837 on 1949 obs.\n", "new chi^2 47739 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.12s, Chi**2: 34028 for 1949 obs., Lambda: 0.1, Delta: 0.0505\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 34025 on 1949 obs.\n", "new chi^2 97674 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 87394 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 47973 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.16s, Chi**2: 33355 for 1949 obs., Lambda: 0.1, Delta: 0.0197\n", "initial chi^2 33351 on 1949 obs.\n", "new chi^2 47408 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 1, Time: 0.11s, Chi**2: 33074 for 1949 obs., Lambda: 0.1, Delta: 0.0083\n", "initial chi^2 33070 on 1949 obs.\n", "new chi^2 46888 on 1949 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.11s, Chi**2: 32939 for 1949 obs., Lambda: 0.1, Delta: 0.00394\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 1.796e+05 on 4001 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.5209e+05 for 4001 obs., Lambda: 0.001, Delta: 0.153\n", "initial chi^2 1.521e+05 on 4001 obs.\n", "new chi^2 1.5623e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 1.5607e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 1.5451e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.29s, Chi**2: 1.4527e+05 for 4001 obs., Lambda: 0.01, Delta: 0.0449\n", "initial chi^2 1.4527e+05 on 4001 obs.\n", "new chi^2 1.5212e+05 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 1.444e+05 for 4001 obs., Lambda: 0.01, Delta: 0.00594\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_180.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:20,273] Finished trial#180 resulted in value: 24.939024009898088. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.12e+06 on 1975 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.96e+05 for 1975 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.96e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.96e+05 for 1975 obs., Lambda: 0.001, Delta: 9.71e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.3169e+05 on 1975 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0105e+05 for 1975 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 2.0105e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9646e+05 for 1975 obs., Lambda: 0.001, Delta: 0.0228\n", "initial chi^2 1.9646e+05 on 1975 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9524e+05 for 1975 obs., Lambda: 0.001, Delta: 0.00619\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9524e+05 on 1975 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7138e+05 for 1975 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7139e+05 on 1975 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.293e+05 for 1975 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2932e+05 on 1975 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84505 for 1975 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84508 on 1975 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57899 for 1975 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57896 on 1975 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44731 for 1975 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44727 on 1975 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38726 for 1975 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38723 on 1975 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33175 for 1975 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33173 on 1975 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32041 for 1975 obs., Lambda: 0.001, Delta: 0.0341\n", "initial chi^2 32041 on 1975 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31517 for 1975 obs., Lambda: 0.001, Delta: 0.0164\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31516 on 1975 obs.\n", "new chi^2 65970 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28619 for 1975 obs., Lambda: 0.001, Delta: 0.0919\n", "initial chi^2 28617 on 1975 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6340.1 for 1975 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6340.1 on 1975 obs.\n", "new chi^2 7319.8 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7281.6 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6978.1 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4732.1 for 1975 obs., Lambda: 0.01, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4732 on 1975 obs.\n", "new chi^2 6218 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6082.3 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5843 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5857.6 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4652.9 for 1975 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4652.9 on 1975 obs.\n", "new chi^2 5812.4 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4602.6 for 1975 obs., Lambda: 1, Delta: 0.0108\n", "initial chi^2 4602.5 on 1975 obs.\n", "new chi^2 5792.2 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5066.3 on 1975 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5066.32.4 stuck > chisq0 4602.55.4\n", " Cycle: 2, Time: 0.12s, Chi**2: 5066.3 for 1975 obs., Lambda: 100, Delta: -0.101\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 39408 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16724 for 4001 obs., Lambda: 0.001, Delta: 0.576\n", "initial chi^2 16724 on 4001 obs.\n", "new chi^2 18370 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18370 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18374 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18403 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17273 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16665 for 4001 obs., Lambda: 1, Delta: 0.00355\n", "initial chi^2 16665 on 4001 obs.\n", "new chi^2 18507 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16630 for 4001 obs., Lambda: 1, Delta: 0.00211\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_181.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:25,432] Finished trial#181 resulted in value: 8.463288633385435. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0957e+06 on 1907 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9567e+05 for 1907 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 1.9567e+05 on 1907 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9567e+05 for 1907 obs., Lambda: 0.001, Delta: 9.12e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.036e+05 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9746e+05 for 1907 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 1.9746e+05 on 1907 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9425e+05 for 1907 obs., Lambda: 0.001, Delta: 0.0163\n", "initial chi^2 1.9425e+05 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9424e+05 for 1907 obs., Lambda: 0.001, Delta: 5e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9424e+05 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7087e+05 for 1907 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7088e+05 on 1907 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2899e+05 for 1907 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2901e+05 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84346 for 1907 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84348 on 1907 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57698 for 1907 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57695 on 1907 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44473 for 1907 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44469 on 1907 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38460 for 1907 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38457 on 1907 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32962 for 1907 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32960 on 1907 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31917 for 1907 obs., Lambda: 0.001, Delta: 0.0317\n", "initial chi^2 31916 on 1907 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31431 for 1907 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31431 on 1907 obs.\n", "new chi^2 66125 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28824 for 1907 obs., Lambda: 0.001, Delta: 0.0829\n", "initial chi^2 28822 on 1907 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6303.8 for 1907 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6303.9 on 1907 obs.\n", "new chi^2 7269.7 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7234.1 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6943.6 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4711.7 for 1907 obs., Lambda: 0.01, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4711.6 on 1907 obs.\n", "new chi^2 5224 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6074.2 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5836.5 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5837.9 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4625.4 for 1907 obs., Lambda: 1, Delta: 0.0183\n", "initial chi^2 4625.4 on 1907 obs.\n", "new chi^2 5805.6 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4565.1 for 1907 obs., Lambda: 1, Delta: 0.013\n", "initial chi^2 4565.1 on 1907 obs.\n", "new chi^2 5766.1 on 1907 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4528 for 1907 obs., Lambda: 1, Delta: 0.00812\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38873 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16733 for 4001 obs., Lambda: 0.001, Delta: 0.57\n", "initial chi^2 16733 on 4001 obs.\n", "new chi^2 18365 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18365 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18305 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18323 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 17261 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 16669 for 4001 obs., Lambda: 1, Delta: 0.00377\n", "initial chi^2 16670 on 4001 obs.\n", "new chi^2 18494 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.23s, Chi**2: 16625 for 4001 obs., Lambda: 1, Delta: 0.00265\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_182.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:30,966] Finished trial#182 resulted in value: 8.46219432609525. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0908e+06 on 1896 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9562e+05 for 1896 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 1.9562e+05 on 1896 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9562e+05 for 1896 obs., Lambda: 0.001, Delta: 9.12e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.8859e+05 on 1896 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.013e+05 for 1896 obs., Lambda: 0.001, Delta: 0.773\n", "initial chi^2 2.013e+05 on 1896 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9575e+05 for 1896 obs., Lambda: 0.001, Delta: 0.0276\n", "initial chi^2 1.9575e+05 on 1896 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9441e+05 for 1896 obs., Lambda: 0.001, Delta: 0.00684\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9441e+05 on 1896 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7042e+05 for 1896 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7043e+05 on 1896 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2822e+05 for 1896 obs., Lambda: 0.001, Delta: 0.248\n", "initial chi^2 1.2824e+05 on 1896 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 83503 for 1896 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83505 on 1896 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57132 for 1896 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57130 on 1896 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44113 for 1896 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44109 on 1896 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38256 for 1896 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38253 on 1896 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32754 for 1896 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32753 on 1896 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31708 for 1896 obs., Lambda: 0.001, Delta: 0.0319\n", "initial chi^2 31708 on 1896 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31228 for 1896 obs., Lambda: 0.001, Delta: 0.0151\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31228 on 1896 obs.\n", "new chi^2 65673 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28509 for 1896 obs., Lambda: 0.001, Delta: 0.0871\n", "initial chi^2 28507 on 1896 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6222.4 for 1896 obs., Lambda: 0.001, Delta: 0.782\n", "initial chi^2 6222.4 on 1896 obs.\n", "new chi^2 7209.4 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7793.4 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7505.8 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.21s, Chi**2: 4639.6 for 1896 obs., Lambda: 0.01, Delta: 0.254\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4639.5 on 1896 obs.\n", "new chi^2 6125.7 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5990.9 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5752.4 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5765.9 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.24s, Chi**2: 4559.6 for 1896 obs., Lambda: 1, Delta: 0.0172\n", "initial chi^2 4559.6 on 1896 obs.\n", "new chi^2 5720.9 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4509 for 1896 obs., Lambda: 1, Delta: 0.0111\n", "initial chi^2 4509 on 1896 obs.\n", "new chi^2 5701.5 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4973.7 on 1896 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4973.67.4 stuck > chisq0 4508.98.4\n", " Cycle: 2, Time: 0.14s, Chi**2: 4973.7 for 1896 obs., Lambda: 100, Delta: -0.103\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 38987 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16832 for 4001 obs., Lambda: 0.001, Delta: 0.568\n", "initial chi^2 16832 on 4001 obs.\n", "new chi^2 18424 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18424 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18424 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18442 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18635 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16776 for 4001 obs., Lambda: 1, Delta: 0.00337\n", "initial chi^2 16776 on 4001 obs.\n", "new chi^2 18625 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16738 for 4001 obs., Lambda: 1, Delta: 0.00226\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_183.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:36,570] Finished trial#183 resulted in value: 8.490714926986778. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0596e+06 on 1810 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9488e+05 for 1810 obs., Lambda: 0.001, Delta: 0.816\n", "initial chi^2 1.9488e+05 on 1810 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9488e+05 for 1810 obs., Lambda: 0.001, Delta: 8.79e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.6044e+05 on 1810 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0567e+05 for 1810 obs., Lambda: 0.001, Delta: 0.761\n", "initial chi^2 2.0567e+05 on 1810 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.994e+05 for 1810 obs., Lambda: 0.001, Delta: 0.0305\n", "initial chi^2 1.994e+05 on 1810 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9695e+05 for 1810 obs., Lambda: 0.001, Delta: 0.0122\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9695e+05 on 1810 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7272e+05 for 1810 obs., Lambda: 0.001, Delta: 0.123\n", "initial chi^2 1.7273e+05 on 1810 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3086e+05 for 1810 obs., Lambda: 0.001, Delta: 0.242\n", "initial chi^2 1.3088e+05 on 1810 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 85146 for 1810 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 85150 on 1810 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57285 for 1810 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 57283 on 1810 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 43830 for 1810 obs., Lambda: 0.001, Delta: 0.235\n", "initial chi^2 43827 on 1810 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 37986 for 1810 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 37983 on 1810 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32589 for 1810 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32587 on 1810 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31593 for 1810 obs., Lambda: 0.001, Delta: 0.0305\n", "initial chi^2 31592 on 1810 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31139 for 1810 obs., Lambda: 0.001, Delta: 0.0144\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31138 on 1810 obs.\n", "new chi^2 67765 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29784 for 1810 obs., Lambda: 0.001, Delta: 0.0435\n", "initial chi^2 29783 on 1810 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6346.9 for 1810 obs., Lambda: 0.001, Delta: 0.787\n", "initial chi^2 6346.8 on 1810 obs.\n", "new chi^2 7219.9 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7194.6 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6960.7 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4656.6 for 1810 obs., Lambda: 0.01, Delta: 0.266\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4656.6 on 1810 obs.\n", "new chi^2 5102.1 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6001.3 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5725.3 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 0, Time: 0.20s, Chi**2: 4387.5 for 1810 obs., Lambda: 0.1, Delta: 0.0578\n", "initial chi^2 4387.5 on 1810 obs.\n", "new chi^2 5736.6 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5657.2 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.15s, Chi**2: 4355.1 for 1810 obs., Lambda: 1, Delta: 0.00739\n", "initial chi^2 4355.1 on 1810 obs.\n", "new chi^2 5640.1 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 4818.7 on 1810 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 4818.7.4 stuck > chisq0 4355.05.4\n", " Cycle: 2, Time: 0.12s, Chi**2: 4818.7 for 1810 obs., Lambda: 100, Delta: -0.106\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 39141 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 16788 for 4001 obs., Lambda: 0.001, Delta: 0.571\n", "initial chi^2 16788 on 4001 obs.\n", "new chi^2 18324 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18321 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18283 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18290 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18463 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 16715 for 4001 obs., Lambda: 1, Delta: 0.0043\n", "initial chi^2 16716 on 4001 obs.\n", "new chi^2 18442 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 16665 for 4001 obs., Lambda: 1, Delta: 0.003\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_184.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:42,074] Finished trial#184 resulted in value: 8.472381737483357. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1116e+06 on 1952 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9591e+05 for 1952 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9591e+05 on 1952 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9591e+05 for 1952 obs., Lambda: 0.001, Delta: 9.51e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2242e+05 on 1952 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9894e+05 for 1952 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 1.9894e+05 on 1952 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9506e+05 for 1952 obs., Lambda: 0.001, Delta: 0.0195\n", "initial chi^2 1.9506e+05 on 1952 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9445e+05 for 1952 obs., Lambda: 0.001, Delta: 0.00313\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9445e+05 on 1952 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7087e+05 for 1952 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7087e+05 on 1952 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2897e+05 for 1952 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2899e+05 on 1952 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84236 for 1952 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84238 on 1952 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57542 for 1952 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57540 on 1952 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44375 for 1952 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44371 on 1952 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38412 for 1952 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38409 on 1952 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32911 for 1952 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32910 on 1952 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31858 for 1952 obs., Lambda: 0.001, Delta: 0.032\n", "initial chi^2 31857 on 1952 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31371 for 1952 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31371 on 1952 obs.\n", "new chi^2 66000 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 28645 for 1952 obs., Lambda: 0.001, Delta: 0.0869\n", "initial chi^2 28643 on 1952 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6321.6 for 1952 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 6321.6 on 1952 obs.\n", "new chi^2 7291.4 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7254.7 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6953 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4709 for 1952 obs., Lambda: 0.01, Delta: 0.255\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4708.9 on 1952 obs.\n", "new chi^2 5219.5 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6058.5 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5818.3 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5836 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4630.1 for 1952 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4630.1 on 1952 obs.\n", "new chi^2 5789.9 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4579.8 for 1952 obs., Lambda: 1, Delta: 0.0109\n", "initial chi^2 4579.8 on 1952 obs.\n", "new chi^2 5769.7 on 1952 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.15s, Chi**2: 4543.6 for 1952 obs., Lambda: 1, Delta: 0.00788\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 39337 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16727 for 4001 obs., Lambda: 0.001, Delta: 0.575\n", "initial chi^2 16727 on 4001 obs.\n", "new chi^2 18372 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18311 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18311 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18335 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18515 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 16672 for 4001 obs., Lambda: 1, Delta: 0.00327\n", "initial chi^2 16672 on 4001 obs.\n", "new chi^2 18498 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16632 for 4001 obs., Lambda: 1, Delta: 0.0024\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_185.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:47,383] Finished trial#185 resulted in value: 8.46387577354103. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0843e+06 on 1881 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9555e+05 for 1881 obs., Lambda: 0.001, Delta: 0.82\n", "initial chi^2 1.9555e+05 on 1881 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9555e+05 for 1881 obs., Lambda: 0.001, Delta: 9.11e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.9221e+05 on 1881 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.9721e+05 for 1881 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 1.9721e+05 on 1881 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9414e+05 for 1881 obs., Lambda: 0.001, Delta: 0.0156\n", "initial chi^2 1.9414e+05 on 1881 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9422e+05 for 1881 obs., Lambda: 0.001, Delta: -0.000404\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9422e+05 on 1881 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7091e+05 for 1881 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.7092e+05 on 1881 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.2899e+05 for 1881 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2901e+05 on 1881 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84068 for 1881 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84070 on 1881 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 57332 for 1881 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 57329 on 1881 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44184 for 1881 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44181 on 1881 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38255 for 1881 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38252 on 1881 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32764 for 1881 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32762 on 1881 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31719 for 1881 obs., Lambda: 0.001, Delta: 0.0318\n", "initial chi^2 31718 on 1881 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31237 for 1881 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31237 on 1881 obs.\n", "new chi^2 55300 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 25535 for 1881 obs., Lambda: 0.001, Delta: 0.183\n", "initial chi^2 25535 on 1881 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6378.7 for 1881 obs., Lambda: 0.001, Delta: 0.75\n", "initial chi^2 6378.1 on 1881 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 6005.7 for 1881 obs., Lambda: 0.001, Delta: 0.0584\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 6006 on 1881 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 5707.3 for 1881 obs., Lambda: 0.001, Delta: 0.0497\n", "initial chi^2 5707.3 on 1881 obs.\n", "new chi^2 5790.1 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 5786.7 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 5751.3 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 1, Time: 0.22s, Chi**2: 5659.5 for 1881 obs., Lambda: 0.01, Delta: 0.00838\n", "initial chi^2 5659.5 on 1881 obs.\n", "new chi^2 5769.4 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5697.5 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", " Cycle: 2, Time: 0.16s, Chi**2: 5664.1 for 1881 obs., Lambda: 0.1, Delta: -0.000808\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 47229 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 19149 for 4001 obs., Lambda: 0.001, Delta: 0.595\n", "initial chi^2 19148 on 4001 obs.\n", " Cycle: 1, Time: 0.23s, Chi**2: 17806 for 4001 obs., Lambda: 0.001, Delta: 0.07\n", "initial chi^2 17803 on 4001 obs.\n", " Cycle: 2, Time: 0.22s, Chi**2: 17583 for 4001 obs., Lambda: 0.001, Delta: 0.0124\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_186.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:52,758] Finished trial#186 resulted in value: 8.702750052910979. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1639e+06 on 2073 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9622e+05 for 2073 obs., Lambda: 0.001, Delta: 0.831\n", "initial chi^2 1.9622e+05 on 2073 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9621e+05 for 2073 obs., Lambda: 0.001, Delta: 1.02e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 9.6327e+05 on 2073 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9989e+05 for 2073 obs., Lambda: 0.001, Delta: 0.792\n", "initial chi^2 1.9989e+05 on 2073 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9493e+05 for 2073 obs., Lambda: 0.001, Delta: 0.0248\n", "initial chi^2 1.9493e+05 on 2073 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.94e+05 for 2073 obs., Lambda: 0.001, Delta: 0.00475\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.94e+05 on 2073 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7028e+05 for 2073 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7029e+05 on 2073 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2814e+05 for 2073 obs., Lambda: 0.001, Delta: 0.247\n", "initial chi^2 1.2816e+05 on 2073 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83353 for 2073 obs., Lambda: 0.001, Delta: 0.35\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83355 on 2073 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57086 for 2073 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 57084 on 2073 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44129 for 2073 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44125 on 2073 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38337 for 2073 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38335 on 2073 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 32877 for 2073 obs., Lambda: 0.001, Delta: 0.142\n", "initial chi^2 32876 on 2073 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31842 for 2073 obs., Lambda: 0.001, Delta: 0.0314\n", "initial chi^2 31842 on 2073 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31366 for 2073 obs., Lambda: 0.001, Delta: 0.0149\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31365 on 2073 obs.\n", "new chi^2 67101 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.13s, Chi**2: 29403 for 2073 obs., Lambda: 0.001, Delta: 0.0626\n", "initial chi^2 29401 on 2073 obs.\n", " Cycle: 1, Time: 0.13s, Chi**2: 6556.1 for 2073 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 6556.1 on 2073 obs.\n", "new chi^2 7489.5 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7461.6 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7212.1 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4932.4 for 2073 obs., Lambda: 0.01, Delta: 0.248\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4932.3 on 2073 obs.\n", "new chi^2 5390.8 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6265.8 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5996.4 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5128.1 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4843.9 for 2073 obs., Lambda: 1, Delta: 0.0179\n", "initial chi^2 4843.9 on 2073 obs.\n", "new chi^2 5109.7 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.14s, Chi**2: 4784.2 for 2073 obs., Lambda: 1, Delta: 0.0123\n", "initial chi^2 4784.1 on 2073 obs.\n", "new chi^2 5096.3 on 2073 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.14s, Chi**2: 4742 for 2073 obs., Lambda: 1, Delta: 0.00882\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 36846 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16837 for 4001 obs., Lambda: 0.001, Delta: 0.543\n", "initial chi^2 16837 on 4001 obs.\n", "new chi^2 18426 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18426 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18423 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18430 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18626 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 16781 for 4001 obs., Lambda: 1, Delta: 0.00333\n", "initial chi^2 16781 on 4001 obs.\n", "new chi^2 18607 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16740 for 4001 obs., Lambda: 1, Delta: 0.00239\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_187.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:48:58,238] Finished trial#187 resulted in value: 8.491421499928196. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 9.8945e+05 on 1657 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 2.0338e+05 for 1657 obs., Lambda: 0.001, Delta: 0.794\n", "initial chi^2 2.0338e+05 on 1657 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0337e+05 for 1657 obs., Lambda: 0.001, Delta: 2.33e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.0029e+05 on 1657 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.1147e+05 for 1657 obs., Lambda: 0.001, Delta: 0.736\n", "initial chi^2 2.1147e+05 on 1657 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 2.0605e+05 for 1657 obs., Lambda: 0.001, Delta: 0.0256\n", "initial chi^2 2.0605e+05 on 1657 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 2.0388e+05 for 1657 obs., Lambda: 0.001, Delta: 0.0106\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 2.0388e+05 on 1657 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.8329e+05 for 1657 obs., Lambda: 0.001, Delta: 0.101\n", "initial chi^2 1.8329e+05 on 1657 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.4694e+05 for 1657 obs., Lambda: 0.001, Delta: 0.198\n", "initial chi^2 1.4695e+05 on 1657 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.0498e+05 for 1657 obs., Lambda: 0.001, Delta: 0.286\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 81109 on 1657 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 54616 for 1657 obs., Lambda: 0.001, Delta: 0.327\n", "initial chi^2 54616 on 1657 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 41246 for 1657 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 41244 on 1657 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 36261 for 1657 obs., Lambda: 0.001, Delta: 0.121\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 36259 on 1657 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 30541 for 1657 obs., Lambda: 0.001, Delta: 0.158\n", "initial chi^2 30539 on 1657 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 29681 for 1657 obs., Lambda: 0.001, Delta: 0.0281\n", "initial chi^2 29680 on 1657 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 29307 for 1657 obs., Lambda: 0.001, Delta: 0.0126\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 29307 on 1657 obs.\n", "new chi^2 49005 on 1657 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 29484 on 1657 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 0, Time: 0.13s, Chi**2: 8559.2 for 1657 obs., Lambda: 0.01, Delta: 0.708\n", "initial chi^2 8560 on 1657 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 5195.1 for 1657 obs., Lambda: 0.01, Delta: 0.393\n", "initial chi^2 5195.2 on 1657 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 4960.2 for 1657 obs., Lambda: 0.01, Delta: 0.0452\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4960.3 on 1657 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4734.4 for 1657 obs., Lambda: 0.001, Delta: 0.0455\n", "initial chi^2 4734.7 on 1657 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 4697.6 for 1657 obs., Lambda: 0.001, Delta: 0.00783\n", "initial chi^2 4697.7 on 1657 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 4686.6 for 1657 obs., Lambda: 0.001, Delta: 0.00235\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 66928 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 28211 for 4001 obs., Lambda: 0.001, Delta: 0.578\n", "initial chi^2 28208 on 4001 obs.\n", " Cycle: 1, Time: 0.18s, Chi**2: 21347 for 4001 obs., Lambda: 0.001, Delta: 0.243\n", "initial chi^2 21344 on 4001 obs.\n", " Cycle: 2, Time: 0.16s, Chi**2: 19931 for 4001 obs., Lambda: 0.001, Delta: 0.0662\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_188.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:02,970] Finished trial#188 resulted in value: 9.265356452298244. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0922e+06 on 1890 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9539e+05 for 1890 obs., Lambda: 0.001, Delta: 0.821\n", "initial chi^2 1.9539e+05 on 1890 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9539e+05 for 1890 obs., Lambda: 0.001, Delta: 9.02e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.9467e+05 on 1890 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0038e+05 for 1890 obs., Lambda: 0.001, Delta: 0.776\n", "initial chi^2 2.0038e+05 on 1890 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9477e+05 for 1890 obs., Lambda: 0.001, Delta: 0.028\n", "initial chi^2 1.9477e+05 on 1890 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9364e+05 for 1890 obs., Lambda: 0.001, Delta: 0.00582\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9364e+05 on 1890 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7006e+05 for 1890 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7007e+05 on 1890 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2826e+05 for 1890 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2828e+05 on 1890 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83547 for 1890 obs., Lambda: 0.001, Delta: 0.349\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 83549 on 1890 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 57180 for 1890 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57177 on 1890 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44207 for 1890 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44204 on 1890 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38401 for 1890 obs., Lambda: 0.001, Delta: 0.131\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38398 on 1890 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 32883 for 1890 obs., Lambda: 0.001, Delta: 0.144\n", "initial chi^2 32882 on 1890 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31750 for 1890 obs., Lambda: 0.001, Delta: 0.0344\n", "initial chi^2 31750 on 1890 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31233 for 1890 obs., Lambda: 0.001, Delta: 0.0163\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31233 on 1890 obs.\n", "new chi^2 68635 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 30245 for 1890 obs., Lambda: 0.001, Delta: 0.0316\n", "initial chi^2 30244 on 1890 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6563 for 1890 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 6563.1 on 1890 obs.\n", "new chi^2 7333.1 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7312.6 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7128.3 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4830.4 for 1890 obs., Lambda: 0.01, Delta: 0.264\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4830.3 on 1890 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 4748 for 1890 obs., Lambda: 0.001, Delta: 0.017\n", "initial chi^2 4748 on 1890 obs.\n", "new chi^2 4930.8 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4923 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4885.3 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5266.3 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5219.6 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.29s, Chi**2: 4739.5 for 1890 obs., Lambda: 1, Delta: 0.00178\n", "initial chi^2 4739.5 on 1890 obs.\n", "new chi^2 5218.8 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5235.2 on 1890 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5235.21.4 stuck > chisq0 4739.48.4\n", " Cycle: 2, Time: 0.12s, Chi**2: 5235.2 for 1890 obs., Lambda: 100, Delta: -0.105\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 41412 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 17157 for 4001 obs., Lambda: 0.001, Delta: 0.586\n", "initial chi^2 17156 on 4001 obs.\n", "new chi^2 18500 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18491 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18342 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18272 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18545 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 17025 for 4001 obs., Lambda: 1, Delta: 0.00764\n", "initial chi^2 17025 on 4001 obs.\n", "new chi^2 18508 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.22s, Chi**2: 16924 for 4001 obs., Lambda: 1, Delta: 0.00596\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_189.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:08,407] Finished trial#189 resulted in value: 8.537800750845062. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0796e+06 on 1869 obs.\n", " Cycle: 0, Time: 0.16s, Chi**2: 1.9549e+05 for 1869 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.9549e+05 on 1869 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9549e+05 for 1869 obs., Lambda: 0.001, Delta: 9.05e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_190.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 23 variables:\n", "**** Refinement failed - singular matrix ****\n", "****ERROR - Refinement failed\n", " ***** Refinement error *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:11,059] Finished trial#190 resulted in value: 42.245544622043. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1371e+06 on 2015 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9613e+05 for 2015 obs., Lambda: 0.001, Delta: 0.828\n", "initial chi^2 1.9613e+05 on 2015 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9613e+05 for 2015 obs., Lambda: 0.001, Delta: 9.84e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.4885e+05 on 2015 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 2.0089e+05 for 2015 obs., Lambda: 0.001, Delta: 0.788\n", "initial chi^2 2.0089e+05 on 2015 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9634e+05 for 2015 obs., Lambda: 0.001, Delta: 0.0226\n", "initial chi^2 1.9634e+05 on 2015 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9522e+05 for 2015 obs., Lambda: 0.001, Delta: 0.00575\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9522e+05 on 2015 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7146e+05 for 2015 obs., Lambda: 0.001, Delta: 0.122\n", "initial chi^2 1.7147e+05 on 2015 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2953e+05 for 2015 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2954e+05 on 2015 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84788 for 2015 obs., Lambda: 0.001, Delta: 0.345\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84791 on 2015 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 58023 for 2015 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 58021 on 2015 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44771 for 2015 obs., Lambda: 0.001, Delta: 0.228\n", "initial chi^2 44767 on 2015 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38713 for 2015 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38710 on 2015 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33185 for 2015 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33184 on 2015 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 32077 for 2015 obs., Lambda: 0.001, Delta: 0.0334\n", "initial chi^2 32076 on 2015 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31564 for 2015 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31564 on 2015 obs.\n", "new chi^2 65771 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 28747 for 2015 obs., Lambda: 0.001, Delta: 0.0892\n", "initial chi^2 28745 on 2015 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6384.8 for 2015 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6384.8 on 2015 obs.\n", "new chi^2 7364.9 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7328 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7032.2 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.22s, Chi**2: 4792.9 for 2015 obs., Lambda: 0.01, Delta: 0.249\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4792.8 on 2015 obs.\n", "new chi^2 5305.6 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6143.9 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5904.8 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5920.7 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.21s, Chi**2: 4712.8 for 2015 obs., Lambda: 1, Delta: 0.0167\n", "initial chi^2 4712.8 on 2015 obs.\n", "new chi^2 5875.7 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4662.2 for 2015 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 4662.2 on 2015 obs.\n", "new chi^2 5854.1 on 2015 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4627 for 2015 obs., Lambda: 1, Delta: 0.00756\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38645 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16721 for 4001 obs., Lambda: 0.001, Delta: 0.567\n", "initial chi^2 16721 on 4001 obs.\n", "new chi^2 18368 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18307 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18308 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18330 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18507 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16665 for 4001 obs., Lambda: 1, Delta: 0.00335\n", "initial chi^2 16665 on 4001 obs.\n", "new chi^2 18494 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16626 for 4001 obs., Lambda: 1, Delta: 0.00231\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_191.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:16,512] Finished trial#191 resulted in value: 8.46246624729801. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1251e+06 on 1985 obs.\n", " Cycle: 0, Time: 0.13s, Chi**2: 1.9604e+05 for 1985 obs., Lambda: 0.001, Delta: 0.826\n", "initial chi^2 1.9604e+05 on 1985 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9604e+05 for 1985 obs., Lambda: 0.001, Delta: 9.66e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.3641e+05 on 1985 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9866e+05 for 1985 obs., Lambda: 0.001, Delta: 0.788\n", "initial chi^2 1.9866e+05 on 1985 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9499e+05 for 1985 obs., Lambda: 0.001, Delta: 0.0185\n", "initial chi^2 1.9499e+05 on 1985 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9453e+05 for 1985 obs., Lambda: 0.001, Delta: 0.00238\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9453e+05 on 1985 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7103e+05 for 1985 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7104e+05 on 1985 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2922e+05 for 1985 obs., Lambda: 0.001, Delta: 0.244\n", "initial chi^2 1.2924e+05 on 1985 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84481 for 1985 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84484 on 1985 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57689 for 1985 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57686 on 1985 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44480 for 1985 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44477 on 1985 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38493 for 1985 obs., Lambda: 0.001, Delta: 0.135\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38490 on 1985 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32994 for 1985 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32993 on 1985 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31937 for 1985 obs., Lambda: 0.001, Delta: 0.032\n", "initial chi^2 31936 on 1985 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31450 for 1985 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31449 on 1985 obs.\n", "new chi^2 65987 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 28651 for 1985 obs., Lambda: 0.001, Delta: 0.089\n", "initial chi^2 28650 on 1985 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6367.7 for 1985 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6367.7 on 1985 obs.\n", "new chi^2 7341.3 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7304.2 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7000.7 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4758.9 for 1985 obs., Lambda: 0.01, Delta: 0.253\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4758.8 on 1985 obs.\n", "new chi^2 5270.8 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6108.7 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5867.2 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5882.5 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 4679.1 for 1985 obs., Lambda: 1, Delta: 0.0168\n", "initial chi^2 4679.1 on 1985 obs.\n", "new chi^2 5838.3 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4628.9 for 1985 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 4628.9 on 1985 obs.\n", "new chi^2 5817.1 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4593.5 for 1985 obs., Lambda: 1, Delta: 0.00764\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38906 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16726 for 4001 obs., Lambda: 0.001, Delta: 0.57\n", "initial chi^2 16726 on 4001 obs.\n", "new chi^2 18311 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18310 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18311 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18335 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18514 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16672 for 4001 obs., Lambda: 1, Delta: 0.0032\n", "initial chi^2 16672 on 4001 obs.\n", "new chi^2 18497 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16632 for 4001 obs., Lambda: 1, Delta: 0.00242\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_192.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:21,821] Finished trial#192 resulted in value: 8.46381304386983. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1223e+06 on 1978 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9601e+05 for 1978 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.9601e+05 on 1978 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9601e+05 for 1978 obs., Lambda: 0.001, Delta: 9.61e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.334e+05 on 1978 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9892e+05 for 1978 obs., Lambda: 0.001, Delta: 0.787\n", "initial chi^2 1.9892e+05 on 1978 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 1.9508e+05 for 1978 obs., Lambda: 0.001, Delta: 0.0193\n", "initial chi^2 1.9508e+05 on 1978 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 1.9453e+05 for 1978 obs., Lambda: 0.001, Delta: 0.00283\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9453e+05 on 1978 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7099e+05 for 1978 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.71e+05 on 1978 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.2915e+05 for 1978 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2917e+05 on 1978 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84417 for 1978 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84420 on 1978 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57655 for 1978 obs., Lambda: 0.001, Delta: 0.317\n", "initial chi^2 57653 on 1978 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44460 for 1978 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44457 on 1978 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38479 for 1978 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38476 on 1978 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 32979 for 1978 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32977 on 1978 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31922 for 1978 obs., Lambda: 0.001, Delta: 0.032\n", "initial chi^2 31922 on 1978 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31436 for 1978 obs., Lambda: 0.001, Delta: 0.0152\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31436 on 1978 obs.\n", "new chi^2 65897 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.14s, Chi**2: 28609 for 1978 obs., Lambda: 0.001, Delta: 0.0899\n", "initial chi^2 28608 on 1978 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6356.7 for 1978 obs., Lambda: 0.001, Delta: 0.778\n", "initial chi^2 6356.6 on 1978 obs.\n", "new chi^2 7332.1 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7294.4 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6992.3 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.19s, Chi**2: 4751.9 for 1978 obs., Lambda: 0.01, Delta: 0.252\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4751.8 on 1978 obs.\n", "new chi^2 5262.5 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6100.9 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5859.6 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5874.9 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4672.2 for 1978 obs., Lambda: 1, Delta: 0.0168\n", "initial chi^2 4672.2 on 1978 obs.\n", "new chi^2 5830.7 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4622.4 for 1978 obs., Lambda: 1, Delta: 0.0107\n", "initial chi^2 4622.4 on 1978 obs.\n", "new chi^2 5810.4 on 1978 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4587 for 1978 obs., Lambda: 1, Delta: 0.00766\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 38951 on 4001 obs.\n", " Cycle: 0, Time: 0.21s, Chi**2: 16727 for 4001 obs., Lambda: 0.001, Delta: 0.571\n", "initial chi^2 16727 on 4001 obs.\n", "new chi^2 18311 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18309 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18313 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18335 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18514 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16670 for 4001 obs., Lambda: 1, Delta: 0.00339\n", "initial chi^2 16670 on 4001 obs.\n", "new chi^2 18496 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16632 for 4001 obs., Lambda: 1, Delta: 0.00229\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_193.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:27,412] Finished trial#193 resulted in value: 8.463844606750417. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1108e+06 on 1950 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9592e+05 for 1950 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9592e+05 on 1950 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9592e+05 for 1950 obs., Lambda: 0.001, Delta: 9.51e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 3 variables:\n", "initial chi^2 4.9327e+05 on 1950 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9607e+05 for 1950 obs., Lambda: 0.001, Delta: 0.602\n", "initial chi^2 1.9607e+05 on 1950 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9607e+05 for 1950 obs., Lambda: 0.001, Delta: 1.74e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 1.9607e+05 on 1950 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7285e+05 for 1950 obs., Lambda: 0.001, Delta: 0.118\n", "initial chi^2 1.7285e+05 on 1950 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.3161e+05 for 1950 obs., Lambda: 0.001, Delta: 0.239\n", "initial chi^2 1.3162e+05 on 1950 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 86701 for 1950 obs., Lambda: 0.001, Delta: 0.341\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 6 variables:\n", "initial chi^2 86705 on 1950 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58863 for 1950 obs., Lambda: 0.001, Delta: 0.321\n", "initial chi^2 58862 on 1950 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 45236 for 1950 obs., Lambda: 0.001, Delta: 0.231\n", "initial chi^2 45232 on 1950 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 39096 for 1950 obs., Lambda: 0.001, Delta: 0.136\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 7 variables:\n", "initial chi^2 39094 on 1950 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 33499 for 1950 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 33497 on 1950 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 32427 for 1950 obs., Lambda: 0.001, Delta: 0.0319\n", "initial chi^2 32426 on 1950 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 31931 for 1950 obs., Lambda: 0.001, Delta: 0.0153\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 11 variables:\n", "initial chi^2 31930 on 1950 obs.\n", "new chi^2 66187 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 28964 for 1950 obs., Lambda: 0.001, Delta: 0.0929\n", "initial chi^2 28963 on 1950 obs.\n", " Cycle: 1, Time: 0.12s, Chi**2: 6454 for 1950 obs., Lambda: 0.001, Delta: 0.777\n", "initial chi^2 6454.1 on 1950 obs.\n", "new chi^2 7439.4 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7404.7 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7110.8 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.23s, Chi**2: 4868 for 1950 obs., Lambda: 0.01, Delta: 0.246\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 4867.9 on 1950 obs.\n", "new chi^2 5359.2 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6210.4 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5975.6 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5991.2 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.25s, Chi**2: 4769.8 for 1950 obs., Lambda: 1, Delta: 0.0202\n", "initial chi^2 4769.8 on 1950 obs.\n", "new chi^2 5936.8 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.13s, Chi**2: 4718 for 1950 obs., Lambda: 1, Delta: 0.0108\n", "initial chi^2 4718 on 1950 obs.\n", "new chi^2 5915.8 on 1950 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4680.6 for 1950 obs., Lambda: 1, Delta: 0.00793\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 41870 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 26904 for 4001 obs., Lambda: 0.001, Delta: 0.357\n", "initial chi^2 26905 on 4001 obs.\n", "new chi^2 28582 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 28578 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 28569 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 28539 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 28664 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.39s, Chi**2: 26830 for 4001 obs., Lambda: 1, Delta: 0.00277\n", "initial chi^2 26830 on 4001 obs.\n", "new chi^2 28641 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.21s, Chi**2: 26781 for 4001 obs., Lambda: 1, Delta: 0.00184\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_194.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:32,992] Finished trial#194 resulted in value: 10.740167523145182. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1286e+06 on 1985 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 1.9785e+05 for 1985 obs., Lambda: 0.001, Delta: 0.825\n", "initial chi^2 1.9785e+05 on 1985 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.9785e+05 for 1985 obs., Lambda: 0.001, Delta: 1.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.262e+05 on 1985 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 2.0768e+05 for 1985 obs., Lambda: 0.001, Delta: 0.776\n", "initial chi^2 2.0768e+05 on 1985 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 2.0191e+05 for 1985 obs., Lambda: 0.001, Delta: 0.0278\n", "initial chi^2 2.0191e+05 on 1985 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 1.9974e+05 for 1985 obs., Lambda: 0.001, Delta: 0.0107\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9974e+05 on 1985 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7461e+05 for 1985 obs., Lambda: 0.001, Delta: 0.126\n", "initial chi^2 1.7462e+05 on 1985 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.3083e+05 for 1985 obs., Lambda: 0.001, Delta: 0.251\n", "initial chi^2 1.3085e+05 on 1985 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 84787 for 1985 obs., Lambda: 0.001, Delta: 0.352\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84788 on 1985 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 58107 for 1985 obs., Lambda: 0.001, Delta: 0.315\n", "initial chi^2 58104 on 1985 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 44739 for 1985 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 44735 on 1985 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 38805 for 1985 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38802 on 1985 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 33080 for 1985 obs., Lambda: 0.001, Delta: 0.147\n", "initial chi^2 33078 on 1985 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 31956 for 1985 obs., Lambda: 0.001, Delta: 0.0339\n", "initial chi^2 31955 on 1985 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 31444 for 1985 obs., Lambda: 0.001, Delta: 0.016\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31443 on 1985 obs.\n", "new chi^2 61132 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 29545 for 1985 obs., Lambda: 0.001, Delta: 0.0604\n", "initial chi^2 29544 on 1985 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6807.8 for 1985 obs., Lambda: 0.001, Delta: 0.77\n", "initial chi^2 6807.3 on 1985 obs.\n", "new chi^2 9559.6 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 9542.8 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 9466 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 6519.4 for 1985 obs., Lambda: 0.01, Delta: 0.0423\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 6519 on 1985 obs.\n", "new chi^2 7358.2 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7166.4 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6605.4 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 6783.4 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.21s, Chi**2: 6239.6 for 1985 obs., Lambda: 1, Delta: 0.0429\n", "initial chi^2 6239.5 on 1985 obs.\n", "new chi^2 6718.7 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 6588.9 on 1985 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 6588.93.4 stuck > chisq0 6239.5.4\n", " Cycle: 1, Time: 0.13s, Chi**2: 6588.9 for 1985 obs., Lambda: 100, Delta: -0.056\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 41622 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 17640 for 4001 obs., Lambda: 0.001, Delta: 0.576\n", "initial chi^2 17641 on 4001 obs.\n", "new chi^2 18080 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18078 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18086 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18167 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18543 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 18769 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 18768.9.4 stuck > chisq0 17641.5.4\n", " Cycle: 1, Time: 0.38s, Chi**2: 18769 for 4001 obs., Lambda: 100, Delta: -0.0639\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_195.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:38,027] Finished trial#195 resulted in value: 8.716928894543189. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0831e+06 on 1881 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9558e+05 for 1881 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.9558e+05 on 1881 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9557e+05 for 1881 obs., Lambda: 0.001, Delta: 9.35e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 8.8128e+05 on 1881 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9795e+05 for 1881 obs., Lambda: 0.001, Delta: 0.775\n", "initial chi^2 1.9795e+05 on 1881 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9406e+05 for 1881 obs., Lambda: 0.001, Delta: 0.0197\n", "initial chi^2 1.9406e+05 on 1881 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 1.9382e+05 for 1881 obs., Lambda: 0.001, Delta: 0.00126\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9382e+05 on 1881 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7035e+05 for 1881 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7036e+05 on 1881 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2838e+05 for 1881 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.284e+05 on 1881 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 83676 for 1881 obs., Lambda: 0.001, Delta: 0.348\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83677 on 1881 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 57223 for 1881 obs., Lambda: 0.001, Delta: 0.316\n", "initial chi^2 57221 on 1881 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44138 for 1881 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44134 on 1881 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38261 for 1881 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 38258 on 1881 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32789 for 1881 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32788 on 1881 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 31771 for 1881 obs., Lambda: 0.001, Delta: 0.031\n", "initial chi^2 31770 on 1881 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31300 for 1881 obs., Lambda: 0.001, Delta: 0.0148\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 17 variables:\n", "initial chi^2 31299 on 1881 obs.\n", "new chi^2 66681 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.15s, Chi**2: 28857 for 1881 obs., Lambda: 0.001, Delta: 0.078\n", "initial chi^2 28855 on 1881 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6307 for 1881 obs., Lambda: 0.001, Delta: 0.781\n", "initial chi^2 6307 on 1881 obs.\n", "new chi^2 7277.7 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7242.7 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6941.7 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.17s, Chi**2: 4684.1 for 1881 obs., Lambda: 0.01, Delta: 0.257\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 4684 on 1881 obs.\n", "new chi^2 6181.7 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6048.6 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5811.9 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5811.8 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.20s, Chi**2: 4597 for 1881 obs., Lambda: 1, Delta: 0.0186\n", "initial chi^2 4596.9 on 1881 obs.\n", "new chi^2 5778.5 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4535.7 for 1881 obs., Lambda: 1, Delta: 0.0133\n", "initial chi^2 4535.7 on 1881 obs.\n", "new chi^2 5738.9 on 1881 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4498.8 for 1881 obs., Lambda: 1, Delta: 0.00815\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 21 variables:\n", "initial chi^2 40092 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16894 for 4001 obs., Lambda: 0.001, Delta: 0.579\n", "initial chi^2 16894 on 4001 obs.\n", "new chi^2 18459 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18458 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18459 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18478 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18682 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.40s, Chi**2: 16831 for 4001 obs., Lambda: 1, Delta: 0.00374\n", "initial chi^2 16831 on 4001 obs.\n", "new chi^2 18670 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16788 for 4001 obs., Lambda: 1, Delta: 0.00257\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_196.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:43,310] Finished trial#196 resulted in value: 8.503475966973227. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0813e+06 on 1866 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9533e+05 for 1866 obs., Lambda: 0.001, Delta: 0.819\n", "initial chi^2 1.9533e+05 on 1866 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9533e+05 for 1866 obs., Lambda: 0.001, Delta: 8.82e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 8.8531e+05 on 1866 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9892e+05 for 1866 obs., Lambda: 0.001, Delta: 0.775\n", "initial chi^2 1.9892e+05 on 1866 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9432e+05 for 1866 obs., Lambda: 0.001, Delta: 0.0231\n", "initial chi^2 1.9432e+05 on 1866 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.9389e+05 for 1866 obs., Lambda: 0.001, Delta: 0.00222\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.9389e+05 on 1866 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 1.7059e+05 for 1866 obs., Lambda: 0.001, Delta: 0.12\n", "initial chi^2 1.706e+05 on 1866 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 1.2886e+05 for 1866 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2888e+05 on 1866 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 84274 for 1866 obs., Lambda: 0.001, Delta: 0.346\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84276 on 1866 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 57824 for 1866 obs., Lambda: 0.001, Delta: 0.314\n", "initial chi^2 57822 on 1866 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 44694 for 1866 obs., Lambda: 0.001, Delta: 0.227\n", "initial chi^2 44690 on 1866 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38727 for 1866 obs., Lambda: 0.001, Delta: 0.133\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38724 on 1866 obs.\n", " Cycle: 0, Time: 0.07s, Chi**2: 33086 for 1866 obs., Lambda: 0.001, Delta: 0.146\n", "initial chi^2 33085 on 1866 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31902 for 1866 obs., Lambda: 0.001, Delta: 0.0358\n", "initial chi^2 31902 on 1866 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31362 for 1866 obs., Lambda: 0.001, Delta: 0.0169\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31361 on 1866 obs.\n", "new chi^2 68181 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.11s, Chi**2: 30008 for 1866 obs., Lambda: 0.001, Delta: 0.0432\n", "initial chi^2 30006 on 1866 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6508 for 1866 obs., Lambda: 0.001, Delta: 0.783\n", "initial chi^2 6508.1 on 1866 obs.\n", "new chi^2 7345.1 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7294.9 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 7091.7 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.20s, Chi**2: 4800.1 for 1866 obs., Lambda: 0.01, Delta: 0.262\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4800.1 on 1866 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 4723.7 for 1866 obs., Lambda: 0.001, Delta: 0.0159\n", "initial chi^2 4723.7 on 1866 obs.\n", "new chi^2 4896.6 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 4891.3 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 4850.8 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 6186.8 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5191.2 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", "new chi^2 5218.3 on 1866 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+02\n", "ouch #3 chisq1 5218.29.4 stuck > chisq0 4723.68.4\n", " Cycle: 1, Time: 0.23s, Chi**2: 5218.3 for 1866 obs., Lambda: 100, Delta: -0.105\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 42006 on 4001 obs.\n", " Cycle: 0, Time: 0.19s, Chi**2: 17193 for 4001 obs., Lambda: 0.001, Delta: 0.591\n", "initial chi^2 17192 on 4001 obs.\n", "new chi^2 18511 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18506 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18352 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18272 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18559 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.37s, Chi**2: 17058 for 4001 obs., Lambda: 1, Delta: 0.00779\n", "initial chi^2 17058 on 4001 obs.\n", "new chi^2 18521 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.19s, Chi**2: 16955 for 4001 obs., Lambda: 1, Delta: 0.00603\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_197.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:48,532] Finished trial#197 resulted in value: 8.545777724845884. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.1134e+06 on 1958 obs.\n", " Cycle: 0, Time: 0.14s, Chi**2: 1.9596e+05 for 1958 obs., Lambda: 0.001, Delta: 0.824\n", "initial chi^2 1.9596e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9596e+05 for 1958 obs., Lambda: 0.001, Delta: 9.61e-06\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 10 variables:\n", "initial chi^2 9.2483e+05 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.9834e+05 for 1958 obs., Lambda: 0.001, Delta: 0.786\n", "initial chi^2 1.9834e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9478e+05 for 1958 obs., Lambda: 0.001, Delta: 0.018\n", "initial chi^2 1.9478e+05 on 1958 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 1.944e+05 for 1958 obs., Lambda: 0.001, Delta: 0.00195\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 1.944e+05 on 1958 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 1.7094e+05 for 1958 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7095e+05 on 1958 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2912e+05 for 1958 obs., Lambda: 0.001, Delta: 0.245\n", "initial chi^2 1.2914e+05 on 1958 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 84334 for 1958 obs., Lambda: 0.001, Delta: 0.347\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 84337 on 1958 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 57548 for 1958 obs., Lambda: 0.001, Delta: 0.318\n", "initial chi^2 57545 on 1958 obs.\n", " Cycle: 1, Time: 0.07s, Chi**2: 44364 for 1958 obs., Lambda: 0.001, Delta: 0.229\n", "initial chi^2 44361 on 1958 obs.\n", " Cycle: 2, Time: 0.07s, Chi**2: 38410 for 1958 obs., Lambda: 0.001, Delta: 0.134\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 14 variables:\n", "initial chi^2 38407 on 1958 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 32927 for 1958 obs., Lambda: 0.001, Delta: 0.143\n", "initial chi^2 32926 on 1958 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 31878 for 1958 obs., Lambda: 0.001, Delta: 0.0318\n", "initial chi^2 31877 on 1958 obs.\n", " Cycle: 2, Time: 0.08s, Chi**2: 31395 for 1958 obs., Lambda: 0.001, Delta: 0.0151\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 18 variables:\n", "initial chi^2 31394 on 1958 obs.\n", "new chi^2 66027 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", " Cycle: 0, Time: 0.12s, Chi**2: 28684 for 1958 obs., Lambda: 0.001, Delta: 0.0863\n", "initial chi^2 28682 on 1958 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 6339.1 for 1958 obs., Lambda: 0.001, Delta: 0.779\n", "initial chi^2 6339.1 on 1958 obs.\n", "new chi^2 7305.5 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 7268.4 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6967.9 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", " Cycle: 2, Time: 0.18s, Chi**2: 4724.5 for 1958 obs., Lambda: 0.01, Delta: 0.255\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 4724.4 on 1958 obs.\n", "new chi^2 5232.4 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 6070.8 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 5832.1 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 5850.2 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 0, Time: 0.22s, Chi**2: 4643.9 for 1958 obs., Lambda: 1, Delta: 0.017\n", "initial chi^2 4643.9 on 1958 obs.\n", "new chi^2 5803.7 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.12s, Chi**2: 4593.2 for 1958 obs., Lambda: 1, Delta: 0.0109\n", "initial chi^2 4593.1 on 1958 obs.\n", "new chi^2 5783.9 on 1958 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.12s, Chi**2: 4558.1 for 1958 obs., Lambda: 1, Delta: 0.00763\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 22 variables:\n", "initial chi^2 39732 on 4001 obs.\n", " Cycle: 0, Time: 0.17s, Chi**2: 16732 for 4001 obs., Lambda: 0.001, Delta: 0.579\n", "initial chi^2 16732 on 4001 obs.\n", "new chi^2 18374 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", "new chi^2 18375 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-02\n", "new chi^2 18317 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-01\n", "new chi^2 18339 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+00\n", "new chi^2 18522 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 1, Time: 0.38s, Chi**2: 16678 for 4001 obs., Lambda: 1, Delta: 0.00326\n", "initial chi^2 16678 on 4001 obs.\n", "new chi^2 18503 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e+01\n", " Cycle: 2, Time: 0.20s, Chi**2: 16637 for 4001 obs., Lambda: 1, Delta: 0.00243\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_198.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:53,888] Finished trial#198 resulted in value: 8.465201514234218. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] }, { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 4 variables:\n", "initial chi^2 1.0862e+06 on 1895 obs.\n", " Cycle: 0, Time: 0.12s, Chi**2: 1.9558e+05 for 1895 obs., Lambda: 0.001, Delta: 0.82\n", "initial chi^2 1.9558e+05 on 1895 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 1.9557e+05 for 1895 obs., Lambda: 0.001, Delta: 1.15e-05\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 9 variables:\n", "initial chi^2 1.9557e+05 on 1895 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 1.9382e+05 for 1895 obs., Lambda: 0.001, Delta: 0.00899\n", "initial chi^2 1.9382e+05 on 1895 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 1.9378e+05 for 1895 obs., Lambda: 0.001, Delta: 0.000197\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 1.9378e+05 on 1895 obs.\n", " Cycle: 0, Time: 0.08s, Chi**2: 1.7031e+05 for 1895 obs., Lambda: 0.001, Delta: 0.121\n", "initial chi^2 1.7032e+05 on 1895 obs.\n", " Cycle: 1, Time: 0.08s, Chi**2: 1.2843e+05 for 1895 obs., Lambda: 0.001, Delta: 0.246\n", "initial chi^2 1.2845e+05 on 1895 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 83371 for 1895 obs., Lambda: 0.001, Delta: 0.351\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 12 variables:\n", "initial chi^2 83374 on 1895 obs.\n", " Cycle: 0, Time: 0.10s, Chi**2: 56678 for 1895 obs., Lambda: 0.001, Delta: 0.32\n", "initial chi^2 56676 on 1895 obs.\n", " Cycle: 1, Time: 0.10s, Chi**2: 43640 for 1895 obs., Lambda: 0.001, Delta: 0.23\n", "initial chi^2 43636 on 1895 obs.\n", " Cycle: 2, Time: 0.10s, Chi**2: 37973 for 1895 obs., Lambda: 0.001, Delta: 0.13\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 13 variables:\n", "initial chi^2 37970 on 1895 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 32478 for 1895 obs., Lambda: 0.001, Delta: 0.145\n", "initial chi^2 32476 on 1895 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 31454 for 1895 obs., Lambda: 0.001, Delta: 0.0315\n", "initial chi^2 31453 on 1895 obs.\n", " Cycle: 2, Time: 0.11s, Chi**2: 30991 for 1895 obs., Lambda: 0.001, Delta: 0.0147\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 15 variables:\n", "initial chi^2 30991 on 1895 obs.\n", " Cycle: 0, Time: 0.11s, Chi**2: 6679.6 for 1895 obs., Lambda: 0.001, Delta: 0.784\n", "initial chi^2 6679.7 on 1895 obs.\n", " Cycle: 1, Time: 0.11s, Chi**2: 5791.2 for 1895 obs., Lambda: 0.001, Delta: 0.133\n", "initial chi^2 5791.3 on 1895 obs.\n", " Cycle: 2, Time: 0.09s, Chi**2: 5761.7 for 1895 obs., Lambda: 0.001, Delta: 0.0051\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 5761.7 on 1895 obs.\n", " Cycle: 0, Time: 0.09s, Chi**2: 5638.1 for 1895 obs., Lambda: 0.001, Delta: 0.0215\n", "initial chi^2 5638.1 on 1895 obs.\n", " Cycle: 1, Time: 0.09s, Chi**2: 5626.6 for 1895 obs., Lambda: 0.001, Delta: 0.00204\n", "initial chi^2 5626.6 on 1895 obs.\n", " Cycle: 2, Time: 0.12s, Chi**2: 5620.7 for 1895 obs., Lambda: 0.001, Delta: 0.00104\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n", "gpx file saved as /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", " Hessian Levenberg-Marquardt SVD refinement on 19 variables:\n", "initial chi^2 67374 on 4001 obs.\n", " Cycle: 0, Time: 0.20s, Chi**2: 35941 for 4001 obs., Lambda: 0.001, Delta: 0.467\n", "initial chi^2 35936 on 4001 obs.\n", " Cycle: 1, Time: 0.16s, Chi**2: 34521 for 4001 obs., Lambda: 0.001, Delta: 0.0394\n", "initial chi^2 34520 on 4001 obs.\n", "new chi^2 34600 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-04\n", "new chi^2 34599 on 4001 obs., 0 SVD zeros ; matrix modification needed; lambda now 1.0e-03\n", " Cycle: 2, Time: 0.25s, Chi**2: 34600 for 4001 obs., Lambda: 0.001, Delta: -0.00232\n", "converged\n", "Found 0 SVD zeros\n", "Read from file:/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.bak0.gpx\n", "Save to file :/bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.gpx\n", "GPX file save successful\n", " Refinement results are in file: /bbo_rietveld/work/LiCoO2/LiCoO2_seed1024_trial_199.lst\n", " ***** Refinement successful *****\n" ] }, { "name": "stderr", "output_type": "stream", "text": [ "[I 2020-01-12 17:49:59,000] Finished trial#199 resulted in value: 12.207727032885106. Current best value is 8.446580187116561 with parameters: {'Limits lower bound': 32.75602262424292, 'Limits upper bound': 86.56284322482766, 'limits refine': False, 'Background type': 'lin interpolate', 'Number of coefficietns': 9, 'Background refine': True, 'Instrument_parameters refine Zero': True, 'Sample_parameters refine DisplaceX': True, 'Sample_parameters refine DisplaceY': True, 'Sample_parameters refine Scale': True, 'Peakshape_parameters refine U': False, 'Peakshape_parameters refine V': False, 'Peakshape_parameters refine W': True, 'Peakshape_parameters refine X': True, 'Peakshape_parameters refine Y': True, 'Peakshape_parameters refine SH/L': True}.\n" ] } ], "source": [ "# Optimize\n", "study.optimize(objective, n_trials=200, n_jobs=1)" ] }, { "cell_type": "code", "execution_count": 8, "metadata": {}, "outputs": [ { "data": { "text/html": [ "
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trialRwpdatetime_startdatetime_completeBackground refineBackground typeInstrument_parameters refine ZeroLimits lower boundLimits upper boundNumber of coefficietnsPeakshape_parameters refine SH/LPeakshape_parameters refine UPeakshape_parameters refine VPeakshape_parameters refine WPeakshape_parameters refine XPeakshape_parameters refine YSample_parameters refine DisplaceXSample_parameters refine DisplaceYSample_parameters refine Scalelimits refine
56568.446580e+002020-01-12 17:38:21.9260792020-01-12 17:38:26.646054Truelin interpolateTrue32.75602386.5628439TrueFalseFalseTrueTrueTrueTrueTrueTrueFalse
1731738.447851e+002020-01-12 17:47:38.5947402020-01-12 17:47:44.036376Truelin interpolateTrue28.64869087.3427009TrueFalseFalseTrueTrueTrueTrueTrueTrueFalse
1751758.451815e+002020-01-12 17:47:49.5740272020-01-12 17:47:54.950835Truelin interpolateTrue28.45047287.6347079TrueFalseFalseTrueTrueTrueTrueTrueTrueFalse
1471478.458370e+002020-01-12 17:45:28.7290472020-01-12 17:45:33.595292Truelin interpolateTrue33.20345289.7524649TrueFalseFalseTrueTrueTrueTrueTrueTrueFalse
1821828.462194e+002020-01-12 17:48:25.4354302020-01-12 17:48:30.869317Truelin interpolateTrue33.77202890.9665259TrueFalseFalseTrueTrueTrueTrueTrueTrueTrue
...............................................................
1681681.000000e+092020-01-12 17:47:12.1758672020-01-12 17:47:17.716761Falselin interpolateTrue35.71050288.6691668TrueFalseFalseTrueTrueTrueTrueTrueTrueFalse
98981.000000e+092020-01-12 17:41:30.3248532020-01-12 17:41:35.988639Falselin interpolateTrue28.132686107.45809811TrueFalseFalseTrueTrueTrueTrueFalseTrueFalse
1281281.000000e+092020-01-12 17:43:56.3984972020-01-12 17:44:01.962038Falselin interpolateTrue33.60775985.36788910TrueFalseFalseTrueTrueTrueTrueTrueTrueFalse
16161.000000e+092020-01-12 17:35:22.3533162020-01-12 17:35:27.718584Falselog interpolateFalse73.632464123.8222543TrueFalseFalseFalseTrueFalseFalseFalseTrueTrue
001.000000e+092020-01-12 17:34:20.5347332020-01-12 17:34:25.915869TruecosineFalse57.452239135.8192972FalseTrueFalseTrueFalseFalseTrueFalseTrueFalse
\n", "

200 rows × 20 columns

\n", "
" ], "text/plain": [ " trial Rwp datetime_start \\\n", "56 56 8.446580e+00 2020-01-12 17:38:21.926079 \n", "173 173 8.447851e+00 2020-01-12 17:47:38.594740 \n", "175 175 8.451815e+00 2020-01-12 17:47:49.574027 \n", "147 147 8.458370e+00 2020-01-12 17:45:28.729047 \n", "182 182 8.462194e+00 2020-01-12 17:48:25.435430 \n", ".. ... ... ... \n", "168 168 1.000000e+09 2020-01-12 17:47:12.175867 \n", "98 98 1.000000e+09 2020-01-12 17:41:30.324853 \n", "128 128 1.000000e+09 2020-01-12 17:43:56.398497 \n", "16 16 1.000000e+09 2020-01-12 17:35:22.353316 \n", "0 0 1.000000e+09 2020-01-12 17:34:20.534733 \n", "\n", " datetime_complete Background refine Background type \\\n", "56 2020-01-12 17:38:26.646054 True lin interpolate \n", "173 2020-01-12 17:47:44.036376 True lin interpolate \n", "175 2020-01-12 17:47:54.950835 True lin interpolate \n", "147 2020-01-12 17:45:33.595292 True lin interpolate \n", "182 2020-01-12 17:48:30.869317 True lin interpolate \n", ".. ... ... ... \n", "168 2020-01-12 17:47:17.716761 False lin interpolate \n", "98 2020-01-12 17:41:35.988639 False lin interpolate \n", "128 2020-01-12 17:44:01.962038 False lin interpolate \n", "16 2020-01-12 17:35:27.718584 False log interpolate \n", "0 2020-01-12 17:34:25.915869 True cosine \n", "\n", " Instrument_parameters refine Zero Limits lower bound \\\n", "56 True 32.756023 \n", "173 True 28.648690 \n", "175 True 28.450472 \n", "147 True 33.203452 \n", "182 True 33.772028 \n", ".. ... ... \n", "168 True 35.710502 \n", "98 True 28.132686 \n", "128 True 33.607759 \n", "16 False 73.632464 \n", "0 False 57.452239 \n", "\n", " Limits upper bound Number of coefficietns \\\n", "56 86.562843 9 \n", "173 87.342700 9 \n", "175 87.634707 9 \n", "147 89.752464 9 \n", "182 90.966525 9 \n", ".. ... ... \n", "168 88.669166 8 \n", "98 107.458098 11 \n", "128 85.367889 10 \n", "16 123.822254 3 \n", "0 135.819297 2 \n", "\n", " Peakshape_parameters refine SH/L Peakshape_parameters refine U \\\n", "56 True False \n", "173 True False \n", "175 True False \n", "147 True False \n", "182 True False \n", ".. ... ... \n", "168 True False \n", "98 True False \n", "128 True False \n", "16 True False \n", "0 False True \n", "\n", " Peakshape_parameters refine V Peakshape_parameters refine W \\\n", "56 False True \n", "173 False True \n", "175 False True \n", "147 False True \n", "182 False True \n", ".. ... ... \n", "168 False True \n", "98 False True \n", "128 False True \n", "16 False False \n", "0 False True \n", "\n", " Peakshape_parameters refine X Peakshape_parameters refine Y \\\n", "56 True True \n", "173 True True \n", "175 True True \n", "147 True True \n", "182 True True \n", ".. ... ... \n", "168 True True \n", "98 True True \n", "128 True True \n", "16 True False \n", "0 False False \n", "\n", " Sample_parameters refine DisplaceX Sample_parameters refine DisplaceY \\\n", "56 True True \n", "173 True True \n", "175 True True \n", "147 True True \n", "182 True True \n", ".. ... ... \n", "168 True True \n", "98 True False \n", "128 True True \n", "16 False False \n", "0 True False \n", "\n", " Sample_parameters refine Scale limits refine \n", "56 True False \n", "173 True False \n", "175 True False \n", "147 True False \n", "182 True True \n", ".. ... ... \n", "168 True False \n", "98 True False \n", "128 True False \n", "16 True True \n", "0 True False \n", "\n", "[200 rows x 20 columns]" ] }, "execution_count": 8, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Results\n", "df = study.trials_dataframe()\n", "df.columns = [' '.join(col).replace('params', '').strip() for col in df.columns.values]\n", "df.rename(columns={'value':'Rwp', 'number':'trial'}, inplace=True)\n", "df.drop(columns=['state', 'system_attrs _number'], inplace=True)\n", "df.sort_values('Rwp')" ] }, { "cell_type": "code", "execution_count": 9, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "{'Limits lower bound': 32.75602262424292,\n", " 'Limits upper bound': 86.56284322482766,\n", " 'limits refine': False,\n", " 'Background type': 'lin interpolate',\n", " 'Number of coefficietns': 9,\n", " 'Background refine': True,\n", " 'Instrument_parameters refine Zero': True,\n", " 'Sample_parameters refine DisplaceX': True,\n", " 'Sample_parameters refine DisplaceY': True,\n", " 'Sample_parameters refine Scale': True,\n", " 'Peakshape_parameters refine U': False,\n", " 'Peakshape_parameters refine V': False,\n", " 'Peakshape_parameters refine W': True,\n", " 'Peakshape_parameters refine X': True,\n", " 'Peakshape_parameters refine Y': True,\n", " 'Peakshape_parameters refine SH/L': True}" ] }, "execution_count": 9, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Best configuration\n", "study.best_params" ] }, { "cell_type": "code", "execution_count": 10, "metadata": {}, "outputs": [ { "data": { "text/plain": [ "8.446580187116561" ] }, "execution_count": 10, "metadata": {}, "output_type": "execute_result" } ], "source": [ "# Best Rwp\n", "study.best_value\n", "\n", "# Best Rwp by a human expert was 8.958%" ] }, { "cell_type": "code", "execution_count": 11, "metadata": {}, "outputs": [ { "data": { "image/png": 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\n", "text/plain": [ "
" ] }, "metadata": { "needs_background": "light" }, "output_type": "display_data" } ], "source": [ "# Rwp plot\n", "def rwp_plot():\n", " minvalues = [df.iloc[0]['Rwp']]\n", " for i in range(1, df.shape[0]):\n", " minvalues.append(min(minvalues[-1], df.iloc[i]['Rwp']))\n", " minvalues = pd.DataFrame(minvalues)\n", " \n", " minvalues.plot(legend=None)\n", " plt.ylim([8, 16])\n", " plt.grid(color='#cccccc')\n", " plt.ylabel('$R_{wp}$')\n", " plt.xlabel('Number of trials')\n", " plt.show()\n", " \n", "rwp_plot()" ] }, { "cell_type": "code", "execution_count": 12, "metadata": {}, "outputs": [ { "name": "stdout", "output_type": "stream", "text": [ "GSAS-II binary directory: /opt/conda/GSASII/bindist\n" ] }, { "data": { "image/png": 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\n", 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" ] }, "metadata": { "needs_background": "light" }, "output_type": "display_data" } ], "source": [ "# Rietveld plot\n", "def rietveld_plot():\n", " import GSASIIscriptable as G2sc\n", "\n", " gpx = G2sc.G2Project(\n", " '%s/%s_seed%s_trial_%s.gpx' % (WORK_DIR, STUDY_NAME, RANDOM_SEED, study.best_trial.number))\n", "\n", " hist1 = gpx.histograms()[0]\n", " phase0 = gpx.phases()[0]\n", "\n", " hist = hist1\n", " i = 5\n", " two_theta = hist.getdata(\"X\")[::i]\n", " Yobs = hist.getdata(\"Yobs\")[::i]\n", " Ycalc = hist.getdata(\"Ycalc\")[::i]\n", " bg = hist.getdata(\"Background\")[::i]\n", " residual = hist.getdata(\"Residual\")[::i]\n", "\n", " fig = plt.figure()\n", " gs = GridSpec(5, 1, figure=fig)\n", " ax1 = fig.add_subplot(gs[:4, :])\n", " ax2 = fig.add_subplot(gs[4, :])\n", " fig.subplots_adjust(hspace=0)\n", " ax1.grid(color='#cccccc')\n", "\n", " ax1.scatter(two_theta, Yobs, marker='P', lw=0.0001, c='Black', label='XRD (Obs)')\n", " ax1.plot(two_theta, Ycalc, label='XRD (Calc)')\n", " ax1.plot(two_theta, bg, color='red', label='Background (Calc)')\n", " ax1.set_ylabel('Intensity')\n", " ax1.legend()\n", " ax2.plot(two_theta, residual, color='blue')\n", " plt.setp(ax1.get_xticklabels(), visible=False);\n", " ax2.set_ylim(-6600, 6600)\n", " plt.xlabel(r'$2\\theta$ (deg.)')\n", " ax2.set_ylabel('Residual')\n", " ax1.set_xlim(15, 100)\n", " ax2.set_xlim(15, 100)\n", " plt.show()\n", " \n", "rietveld_plot()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", "version": "3.7.4" } }, "nbformat": 4, "nbformat_minor": 4 }