diff --git a/1_data_prepare/data/disp-15/scf/diamond.save/C.upf b/1_data_prepare/data/disp-15/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-15/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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1.120942831039429E+00 + + + 6.899999999809836E-05 + 7.414817810058594E-05 + + + 8.971349999999987E-01 + 1.113036632537842E+00 + + + 1.289900000000266E-02 + 1.521563529968262E-02 + + + 7.683399999998741E-02 + 8.454275131225586E-02 + + + 2.423999999997761E-03 + 3.439903259277344E-03 + + + 2.330000000000609E-03 + 3.005027770996094E-03 + + + 1.866599999999785E-02 + 2.027487754821777E-02 + + + 1.176629999999985E-01 + 1.216690540313721E-01 + + + 1.176560000000002E-01 + 1.216609477996826E-01 + + + 1.032019999999996E-01 + 1.042249202728271E-01 + + + 1.749000000000223E-03 + 1.749038696289062E-03 + + + 7.203999999999766E-03 + 1.011514663696289E-02 + + + 4.414000000000584E-03 + 4.462003707885742E-03 + + + + diff --git a/1_data_prepare/data/disp-15/scf/pw.in b/1_data_prepare/data/disp-15/scf/pw.in new file mode 100644 index 0000000000000000000000000000000000000000..e0816db126bb85c30a899789c71975ec1e5bf5a2 --- /dev/null +++ b/1_data_prepare/data/disp-15/scf/pw.in @@ -0,0 +1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.002013267405 -0.001932658288 0.000971941736 + C 0.126989783131 0.127922665547 0.119896743795 + C 1.001482406456 1.000540784079 0.502082368130 + C 0.126533369871 0.124838580118 0.621996149988 + C 0.002375667004 0.496950586435 -0.000376792796 + C 0.127144721176 0.624100760493 0.124848438252 + C 0.000615689153 0.496353575418 0.502634464487 + C 0.124534089167 0.624598104723 0.627128656160 + C 0.499084357192 0.003506130667 -0.002591824465 + C 0.625996899834 0.126943972680 0.122537658561 + C 0.496831024980 -0.001194997992 0.499220387141 + C 0.624815468010 0.130104055909 0.621594878633 + C 0.505592098743 0.494999483727 -0.000836123503 + C 0.624931216904 0.626187751737 0.123541115345 + C 0.501759411597 0.498560822910 0.501333669093 + C 0.624199804321 0.625640549972 0.624780817456 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-15/scf/pw.out b/1_data_prepare/data/disp-15/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..57194523e4c669a85e99b2ba7214d786ddf395d7 --- /dev/null +++ b/1_data_prepare/data/disp-15/scf/pw.out @@ -0,0 +1,538 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 5:26 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10384 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( -0.0013587 -0.0014727 -0.0055804 ) + 2 C tau( 2) = ( 0.3504696 0.3491503 0.3605006 ) + 3 C tau( 3) = ( 2.1250300 2.1263617 2.8312883 ) + 4 C tau( 4) = ( 1.0561838 1.0585806 0.3554936 ) + 5 C tau( 5) = ( 0.7022614 0.0028268 0.7061540 ) + 6 C tau( 6) = ( 1.0591741 0.3563721 1.0624215 ) + 7 C tau( 7) = ( 1.4127824 0.7117032 0.7028207 ) + 8 C tau( 8) = ( 1.7702090 1.0630116 1.0594329 ) + 9 C tau( 9) = ( 0.0012930 0.7021465 0.7107703 ) + 10 C tau( 10) = ( 0.3528203 1.0585877 1.0648192 ) + 11 C tau( 11) = ( 0.7043143 1.4086294 0.7009352 ) + 12 C tau( 12) = ( 1.0630628 1.7626904 1.0676174 ) + 13 C tau( 13) = ( 0.6988525 0.7138327 1.4150502 ) + 14 C tau( 14) = ( 1.0602767 1.0584997 1.7693494 ) + 15 C tau( 15) = ( 1.4140643 1.4185878 1.4146664 ) + 16 C tau( 16) = ( 1.7683629 1.7663253 1.7675412 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47415003 Ry + estimated scf accuracy < 0.86252402 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.52496354 Ry + estimated scf accuracy < 0.03009708 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.70E-05, avg # of iterations = 3.4 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53684867 Ry + estimated scf accuracy < 0.00068851 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.08E-06, avg # of iterations = 5.3 + + total cpu time spent up to now is 4.2 secs + + total energy = -192.53759705 Ry + estimated scf accuracy < 0.00009487 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.48E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53762929 Ry + estimated scf accuracy < 0.00001040 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.63E-08, avg # of iterations = 3.7 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.53763244 Ry + estimated scf accuracy < 0.00000036 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.61E-10, avg # of iterations = 5.9 + + total cpu time spent up to now is 7.3 secs + + total energy = -192.53763287 Ry + estimated scf accuracy < 0.00000032 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.02E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.0 secs + + total energy = -192.53763286 Ry + estimated scf accuracy < 0.00000008 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.26E-10, avg # of iterations = 3.2 + + total cpu time spent up to now is 9.0 secs + + total energy = -192.53763289 Ry + estimated scf accuracy < 0.00000004 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.96E-11, avg # of iterations = 1.1 + + total cpu time spent up to now is 9.6 secs + + total energy = -192.53763289 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.45E-11, avg # of iterations = 2.2 + + total cpu time spent up to now is 10.3 secs + + total energy = -192.53763289 Ry + estimated scf accuracy < 4.4E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.84E-13, avg # of iterations = 3.5 + + total cpu time spent up to now is 11.2 secs + + total energy = -192.53763289 Ry + estimated scf accuracy < 7.4E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 6.84E-13, avg # of iterations = 3.0 + + total cpu time spent up to now is 12.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1363 -2.4040 -2.3983 -2.3669 -2.2955 -0.1264 -0.0486 -0.0058 + 0.0219 0.4878 0.5292 0.5499 0.5997 0.6574 0.7039 6.9808 + 6.9982 7.0378 7.0547 7.0954 7.1118 10.3837 10.4328 10.4441 + 10.5005 10.6059 10.6432 10.7067 10.7416 13.1558 13.4155 13.5389 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3704 -5.1239 -2.4282 -2.4081 -2.3235 -1.5715 -1.5348 -1.4604 + 1.2371 1.3320 1.3632 3.0217 3.0981 3.1539 4.0246 5.7229 + 5.7531 5.8103 7.6360 7.6647 7.7367 8.3712 8.4201 8.4934 + 9.2939 9.3285 9.4025 9.6945 10.9266 11.1178 12.2047 12.4109 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1162 -4.1313 -3.4889 -3.4721 -3.4428 -3.3812 1.0473 1.0944 + 1.1466 1.1870 2.7413 2.7996 2.8373 2.8766 5.4867 5.5006 + 5.5834 5.5977 6.1680 7.5937 7.6549 7.6965 7.7542 8.0415 + 8.0662 10.3141 10.3827 10.4230 10.4554 10.7400 10.8448 11.1867 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1164 -5.3847 -5.3260 -3.1988 -3.1642 -0.7201 -0.6145 -0.5500 + 1.6242 1.6621 2.3914 3.9703 4.6550 4.6910 5.4667 5.5377 + 6.0080 6.0464 6.0698 6.2039 7.4208 7.4492 7.6387 8.4863 + 8.5616 8.5864 8.6821 9.5081 9.5900 9.8135 10.0372 12.0316 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3709 -5.1222 -2.4196 -2.3990 -2.3491 -1.5484 -1.5333 -1.4963 + 1.2567 1.3384 1.3787 3.0578 3.1316 3.1493 3.9985 5.6752 + 5.7230 5.7714 7.6475 7.6932 7.7510 8.3247 8.3820 8.4560 + 9.3122 9.3741 9.4241 9.6597 10.9112 11.1602 12.2073 12.4690 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3702 -5.1236 -2.4541 -2.3954 -2.3259 -1.5875 -1.5348 -1.4478 + 1.2452 1.3328 1.4135 3.0386 3.1129 3.2146 3.9856 5.6551 + 5.6887 5.7646 7.6645 7.6977 7.7573 8.3028 8.3451 8.4448 + 9.3478 9.3873 9.4441 9.6252 10.9205 11.1702 12.2174 12.4850 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3715 -5.1186 -2.4474 -2.4006 -2.3478 -1.5877 -1.5267 -1.4757 + 1.3160 1.3434 1.4210 3.1114 3.1661 3.2412 3.9247 5.5802 + 5.6057 5.6633 7.7027 7.7559 7.7772 8.2333 8.2724 8.3325 + 9.4082 9.4630 9.4952 9.5328 11.0189 11.1190 12.3715 12.4709 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1162 -4.1317 -3.5064 -3.4639 -3.4351 -3.3785 1.0435 1.0881 + 1.1349 1.2084 2.7172 2.8102 2.8490 2.8778 5.4813 5.5119 + 5.5738 5.6038 6.1675 7.5684 7.6743 7.7107 7.7468 8.0195 + 8.0880 10.3006 10.3645 10.3874 10.5278 10.7147 10.8704 11.1794 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1161 -4.1316 -3.5359 -3.4545 -3.4167 -3.3760 1.0321 1.0967 + 1.1407 1.2050 2.7156 2.7827 2.8391 2.9141 5.4811 5.5216 + 5.5633 5.6073 6.1708 7.5749 7.6548 7.7046 7.7725 7.9976 + 8.1027 10.2571 10.3549 10.4454 10.5223 10.7164 10.8839 11.1588 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1129 -5.3857 -5.3317 -3.1860 -3.1682 -0.7561 -0.5924 -0.5276 + 1.5332 1.6932 2.4254 3.9796 4.6252 4.6327 5.5152 5.5703 + 6.0254 6.0401 6.1280 6.1747 7.3370 7.4775 7.7080 8.5015 + 8.5498 8.6386 8.6579 9.4438 9.5337 9.9630 9.9893 11.9662 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1183 -5.3864 -5.3206 -3.1935 -3.1751 -0.7102 -0.6088 -0.5711 + 1.6319 1.7006 2.3663 3.9625 4.6960 4.7132 5.4477 5.4948 + 6.0206 6.0384 6.0751 6.1726 7.4201 7.4848 7.6023 8.4729 + 8.5095 8.5755 8.7098 9.5243 9.6303 9.8295 9.9845 12.0878 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1109 -5.3908 -5.3300 -3.2191 -3.1292 -0.7745 -0.5704 -0.5263 + 1.5297 1.6529 2.4483 3.9888 4.5354 4.6610 5.5345 5.6166 + 6.0000 6.0393 6.1455 6.2040 7.3347 7.4445 7.7431 8.5119 + 8.5557 8.6466 8.6806 9.4366 9.4892 9.9433 10.0402 11.9084 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1144 -5.3728 -5.3425 -3.2009 -3.1507 -0.7583 -0.5697 -0.5369 + 1.5304 1.6265 2.4596 3.9935 4.5436 4.6229 5.5649 5.6192 + 6.0156 6.0549 6.1478 6.1830 7.3428 7.4270 7.7580 8.5252 + 8.5798 8.6348 8.6751 9.4357 9.4700 9.9602 10.0280 11.8816 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1152 -5.3758 -5.3370 -3.2347 -3.1295 -0.7179 -0.5976 -0.5823 + 1.6592 1.7009 2.3557 3.9568 4.6422 4.7979 5.4359 5.4646 + 6.0213 6.0545 6.0716 6.1585 7.4359 7.4763 7.5878 8.4252 + 8.5172 8.5681 8.7455 9.5474 9.6208 9.8359 9.9712 12.1102 + + highest occupied level (ev): 13.5389 + +! total energy = -192.53763289 Ry + estimated scf accuracy < 3.5E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.95858257 Ry + hartree contribution = 15.47297890 Ry + xc contribution = -69.42550513 Ry + ewald contribution = -204.54368923 Ry + + convergence has been achieved in 13 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00713955 0.01307215 0.02876511 + atom 2 type 1 force = 0.00619043 0.01993472 -0.03560951 + atom 3 type 1 force = -0.02564211 -0.03408580 -0.00698182 + atom 4 type 1 force = 0.01942484 0.01198691 -0.01938798 + atom 5 type 1 force = 0.02627793 -0.01197046 0.01156663 + atom 6 type 1 force = -0.00424387 0.00366709 -0.01338880 + atom 7 type 1 force = 0.00570137 -0.02007490 0.02741515 + atom 8 type 1 force = -0.01125569 -0.00306493 0.00635019 + atom 9 type 1 force = -0.01623149 0.00610144 -0.00169339 + atom 10 type 1 force = -0.01116347 0.00908313 -0.02731016 + atom 11 type 1 force = 0.00805302 0.02092902 0.03866210 + atom 12 type 1 force = -0.01880690 0.01894532 -0.02707990 + atom 13 type 1 force = 0.04089805 -0.02957396 0.00773479 + atom 14 type 1 force = -0.00279240 0.01229953 0.00274287 + atom 15 type 1 force = 0.00300451 -0.03126924 0.00716974 + atom 16 type 1 force = -0.01227466 0.01402001 0.00104497 + The non-local contrib. to forces + atom 1 type 1 force = -0.00288839 0.00806670 0.02414235 + atom 2 type 1 force = 0.00697252 0.01516079 -0.02158875 + atom 3 type 1 force = -0.01650168 -0.02320387 -0.00671386 + atom 4 type 1 force = 0.01152790 0.00743162 -0.01195922 + atom 5 type 1 force = 0.01459991 -0.00934501 0.00908653 + atom 6 type 1 force = -0.00085901 -0.00381040 -0.00991812 + atom 7 type 1 force = 0.00203847 -0.01334096 0.01814273 + atom 8 type 1 force = -0.00995577 -0.00292167 0.00606167 + atom 9 type 1 force = -0.01027619 0.00959962 -0.00525557 + atom 10 type 1 force = -0.00695340 0.00471374 -0.01565975 + atom 11 type 1 force = 0.00550323 0.01614846 0.02803511 + atom 12 type 1 force = -0.00849913 0.01603955 -0.02051051 + atom 13 type 1 force = 0.02961659 -0.02449795 0.00170777 + atom 14 type 1 force = -0.00591217 0.01000712 0.00012452 + atom 15 type 1 force = 0.00037302 -0.01973448 0.00404829 + atom 16 type 1 force = -0.00908452 0.00975945 0.00028809 + The ionic contribution to forces + atom 1 type 1 force = -0.02929018 0.14071380 0.00066281 + atom 2 type 1 force = -0.05187602 0.09260427 -0.29536686 + atom 3 type 1 force = -0.21772682 -0.16585950 -0.12094780 + atom 4 type 1 force = 0.09860847 0.11622985 -0.02482903 + atom 5 type 1 force = 0.20977215 -0.05606036 0.00368640 + atom 6 type 1 force = 0.07799779 0.06140723 0.04229882 + atom 7 type 1 force = 0.08910940 -0.09661034 0.15636080 + atom 8 type 1 force = -0.04671346 -0.18458745 0.08171072 + atom 9 type 1 force = -0.14868221 0.09067647 -0.09464956 + atom 10 type 1 force = -0.03076210 0.15917525 -0.13460663 + atom 11 type 1 force = -0.01647065 0.17556707 0.14684819 + atom 12 type 1 force = -0.28964570 -0.00031008 -0.14276804 + atom 13 type 1 force = 0.19724342 -0.07051840 0.07758814 + atom 14 type 1 force = 0.11121389 -0.04656070 0.04785608 + atom 15 type 1 force = -0.00210316 -0.21880497 0.09411745 + atom 16 type 1 force = 0.04932520 0.00293786 0.16203851 + The local contribution to forces + atom 1 type 1 force = 0.02467767 -0.13524360 0.00538697 + atom 2 type 1 force = 0.05123155 -0.08674993 0.27885888 + atom 3 type 1 force = 0.20686686 0.15307912 0.12006763 + atom 4 type 1 force = -0.08932107 -0.11061929 0.01669181 + atom 5 type 1 force = -0.19631818 0.05285995 -0.00073371 + atom 6 type 1 force = -0.08158592 -0.05358851 -0.04607134 + atom 7 type 1 force = -0.08496192 0.08899209 -0.14599180 + atom 8 type 1 force = 0.04462932 0.18374321 -0.08073529 + atom 9 type 1 force = 0.14179087 -0.09325620 0.09802535 + atom 10 type 1 force = 0.02612246 -0.15402563 0.12141358 + atom 11 type 1 force = 0.01923138 -0.16944105 -0.13415401 + atom 12 type 1 force = 0.27747411 0.00380521 0.13447027 + atom 13 type 1 force = -0.18410746 0.06389746 -0.07120893 + atom 14 type 1 force = -0.10779428 0.04920562 -0.04496283 + atom 15 type 1 force = 0.00508980 0.20536976 -0.09031550 + atom 16 type 1 force = -0.05272576 0.00190617 -0.16077926 + The core correction contribution to forces + atom 1 type 1 force = 0.00036097 -0.00046513 -0.00142661 + atom 2 type 1 force = -0.00013726 -0.00108075 0.00248738 + atom 3 type 1 force = 0.00171995 0.00189854 0.00061268 + atom 4 type 1 force = -0.00139009 -0.00105570 0.00070858 + atom 5 type 1 force = -0.00177648 0.00057586 -0.00047216 + atom 6 type 1 force = 0.00020298 -0.00034121 0.00030142 + atom 7 type 1 force = -0.00048540 0.00088480 -0.00109688 + atom 8 type 1 force = 0.00078403 0.00070111 -0.00068711 + atom 9 type 1 force = 0.00093663 -0.00091919 0.00018709 + atom 10 type 1 force = 0.00042958 -0.00078055 0.00154298 + atom 11 type 1 force = -0.00021022 -0.00134617 -0.00206728 + atom 12 type 1 force = 0.00186409 -0.00058953 0.00172883 + atom 13 type 1 force = -0.00185503 0.00154451 -0.00035319 + atom 14 type 1 force = -0.00030011 -0.00035199 -0.00027506 + atom 15 type 1 force = -0.00035506 0.00190106 -0.00068135 + atom 16 type 1 force = 0.00020991 -0.00058318 -0.00050273 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000035 0.00000034 -0.00000044 + atom 2 type 1 force = -0.00000039 0.00000031 -0.00000017 + atom 3 type 1 force = -0.00000045 -0.00000012 -0.00000049 + atom 4 type 1 force = -0.00000040 0.00000040 -0.00000012 + atom 5 type 1 force = 0.00000049 -0.00000093 -0.00000045 + atom 6 type 1 force = 0.00000025 -0.00000006 0.00000041 + atom 7 type 1 force = 0.00000078 -0.00000052 0.00000028 + atom 8 type 1 force = 0.00000016 -0.00000016 0.00000019 + atom 9 type 1 force = -0.00000063 0.00000071 -0.00000070 + atom 10 type 1 force = -0.00000004 0.00000029 -0.00000036 + atom 11 type 1 force = -0.00000076 0.00000068 0.00000009 + atom 12 type 1 force = -0.00000030 0.00000014 -0.00000046 + atom 13 type 1 force = 0.00000051 0.00000040 0.00000097 + atom 14 type 1 force = 0.00000023 -0.00000055 0.00000015 + atom 15 type 1 force = -0.00000013 -0.00000064 0.00000083 + atom 16 type 1 force = 0.00000047 -0.00000032 0.00000035 + + Total force = 0.130078 Total SCF correction = 0.000003 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.38s CPU 0.48s WALL ( 1 calls) + electrons : 10.21s CPU 11.65s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 9.23s CPU 10.42s WALL ( 13 calls) + sum_band : 0.90s CPU 1.12s WALL ( 13 calls) + v_of_rho : 0.06s CPU 0.08s WALL ( 14 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) + + Called by c_bands: + init_us_2 : 0.18s CPU 0.20s WALL ( 392 calls) + init_us_2:cp : 0.18s CPU 0.19s WALL ( 392 calls) + cegterg : 8.80s CPU 9.97s WALL ( 182 calls) + + Called by *egterg: + cdiaghg : 0.72s CPU 0.73s WALL ( 751 calls) + h_psi : 6.87s CPU 8.09s WALL ( 765 calls) + g_psi : 0.02s CPU 0.02s WALL ( 569 calls) + + Called by h_psi: + h_psi:calbec : 0.77s CPU 0.84s WALL ( 765 calls) + vloc_psi : 5.14s CPU 6.27s WALL ( 765 calls) + add_vuspsi : 0.91s CPU 0.92s WALL ( 765 calls) + + General routines + calbec : 0.83s CPU 0.90s WALL ( 821 calls) + fft : 0.03s CPU 0.05s WALL ( 150 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 5.49s CPU 6.73s WALL ( 44020 calls) + + Parallel routines + + PWSCF : 10.75s CPU 12.34s WALL + + + This run was terminated on: 13: 5:38 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-15/scf/pw2bgw.in b/1_data_prepare/data/disp-15/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-15/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-15/scf/pw2bgw.out b/1_data_prepare/data/disp-15/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..0275f71abf32db1c1b119f25e27104d89fdded7a --- /dev/null +++ b/1_data_prepare/data/disp-15/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:41:56 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13875 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:41:56 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..2e88c8472ebc4f6ebdb94ddc51b418109cccb55b --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +3.078017685316245325e-03 8.991826403670255541e-01 1.783684338185103746e+00 2.667466951036754796e+00 1.787582526410050221e+00 2.679975973108605469e+00 3.583654742147790451e+00 4.445954227482673105e+00 5.176590201849234386e-03 8.841961701108513871e-01 1.774267666400496157e+00 2.685786416245872221e+00 1.788433177863545387e+00 2.682253097074917214e+00 3.592600843079292616e+00 4.451718232895666816e+00 +-1.710168391563123003e-02 8.934586538083031382e-01 1.786975815908354859e+00 2.677208450834341669e+00 -1.702583603382185062e-02 8.943102967700864436e-01 1.793643699498872035e+00 2.669001812512463712e+00 1.776242560732746556e+00 2.669134820260147034e+00 3.553483151663787698e+00 4.449256008260696227e+00 1.785348360092237741e+00 2.669493620024404823e+00 3.566039398718212627e+00 4.458400112234899737e+00 +-1.348185421169024317e-02 8.899101660661662416e-01 -5.397596798999584541e-03 8.819662716585978668e-01 1.793791555222910894e+00 2.685076908117985717e+00 1.765091256556756472e+00 2.675510908786665976e+00 1.785367666501127104e+00 2.661183387326247818e+00 1.773741266333029420e+00 2.701573818915867786e+00 3.558416419916748286e+00 4.459970095287904002e+00 3.578492730970497249e+00 4.476458003487872261e+00 diff --git a/1_data_prepare/data/disp-16/reconstruction/calc.py b/1_data_prepare/data/disp-16/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-16/reconstruction/hpro.log b/1_data_prepare/data/disp-16/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..651ef22dec52254be58d6f1c5ec82062cd1e7438 --- /dev/null +++ b/1_data_prepare/data/disp-16/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:19<02:51, 6.23it/s] + 20%|████████ | 238/1184 [00:32<02:04, 7.61it/s] + 30%|████████████ | 357/1184 [00:47<01:47, 7.70it/s] + 40%|████████████████ | 476/1184 [01:03<01:32, 7.65it/s] + 50%|████████████████████ | 595/1184 [01:19<01:18, 7.48it/s] + 60%|████████████████████████ | 714/1184 [01:34<01:01, 7.66it/s] + 70%|████████████████████████████▏ | 833/1184 [01:52<00:48, 7.27it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:10<00:32, 7.13it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:25<00:15, 7.36it/s] +100%|████████████████████████████████████████| 1184/1184 [02:39<00:00, 7.41it/s] +Done, elapsed time: 159.8s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:43 + diff --git a/1_data_prepare/data/disp-16/scf/diamond.save/C.upf b/1_data_prepare/data/disp-16/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-16/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.004718468718 0.000938862825 -0.000075947858 + C 0.123939750501 0.125544456574 0.126539266707 + C 0.999704777253 0.998782019270 0.501269659824 + C 0.124994080744 0.122263074351 0.625554966789 + C -0.001516233141 0.504401446590 -0.003256919661 + C 0.126073904171 0.626681046723 0.124643869124 + C -0.003493101501 0.498332254203 0.506336863948 + C 0.125954372637 0.624118773004 0.622293963282 + C 0.498518872906 0.002004723294 -0.000553478493 + C 0.623229890710 0.122826568228 0.125055733616 + C 0.498031504608 -0.000767342155 0.498179079620 + C 0.625882171824 0.131497648935 0.621456210882 + C 0.498364396471 0.499229217826 0.002153787223 + C 0.623382481229 0.626959570396 0.125003731761 + C 0.497887761268 0.505334199277 0.501842937079 + C 0.628418823339 0.626545574294 0.621483087256 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-16/scf/pw.out b/1_data_prepare/data/disp-16/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..7e930fce4480972f805aa4c89fbce6468c8ce80e --- /dev/null +++ b/1_data_prepare/data/disp-16/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 5:40 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10303 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0012203 -0.0067803 -0.0053452 ) + 2 C tau( 2) = ( 0.3565002 0.3542308 0.3528239 ) + 3 C tau( 3) = ( 2.1213934 2.1226984 2.8262871 ) + 4 C tau( 4) = ( 1.0575744 1.0614366 0.3496744 ) + 5 C tau( 5) = ( 0.7087254 -0.0067503 0.7111871 ) + 6 C tau( 6) = ( 1.0625339 0.3545685 1.0645563 ) + 7 C tau( 7) = ( 1.4208167 0.7111285 0.6998082 ) + 8 C tau( 8) = ( 1.7626938 1.0581829 1.0607636 ) + 9 C tau( 9) = ( 0.0020524 0.7042294 0.7078473 ) + 10 C tau( 10) = ( 0.3505585 1.0582357 1.0550832 ) + 11 C tau( 11) = ( 0.7034464 1.4088545 0.7032377 ) + 12 C tau( 12) = ( 1.0648376 1.7640029 1.0710968 ) + 13 C tau( 13) = ( 0.7090626 0.7078396 1.4108104 ) + 14 C tau( 14) = ( 1.0634367 1.0583779 1.7682507 ) + 15 C tau( 15) = ( 1.4243636 1.4138327 1.4187701 ) + 16 C tau( 16) = ( 1.7649791 1.7676282 1.7747877 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47338163 Ry + estimated scf accuracy < 0.86162484 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.52396931 Ry + estimated scf accuracy < 0.03001320 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.4 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53584625 Ry + estimated scf accuracy < 0.00067315 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.53659069 Ry + estimated scf accuracy < 0.00008561 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.34E-07, avg # of iterations = 3.6 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53661436 Ry + estimated scf accuracy < 0.00000690 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.08E-08, avg # of iterations = 4.0 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53661745 Ry + estimated scf accuracy < 0.00000051 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.92E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 7.0 secs + + total energy = -192.53661770 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.84E-11, avg # of iterations = 5.0 + + total cpu time spent up to now is 8.1 secs + + total energy = -192.53661771 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.55E-11, avg # of iterations = 2.0 + + total cpu time spent up to now is 8.9 secs + + total energy = -192.53661771 Ry + estimated scf accuracy < 7.6E-10 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.18E-12, avg # of iterations = 4.4 + + total cpu time spent up to now is 9.9 secs + + total energy = -192.53661771 Ry + estimated scf accuracy < 4.5E-10 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.01E-13, avg # of iterations = 2.4 + + total cpu time spent up to now is 10.7 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1357 -2.4655 -2.3685 -2.3524 -2.2725 -0.1304 -0.0569 -0.0219 + 0.0617 0.4714 0.5365 0.5700 0.5975 0.6225 0.7223 6.9848 + 7.0052 7.0343 7.0507 7.0706 7.1400 10.3427 10.4345 10.4889 + 10.4931 10.5896 10.6437 10.7072 10.7665 13.1973 13.4072 13.5119 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3701 -5.1228 -2.4331 -2.3844 -2.3314 -1.5841 -1.5245 -1.4741 + 1.2638 1.3020 1.3817 3.0505 3.0775 3.1700 4.0182 5.7031 + 5.7457 5.8135 7.6496 7.6756 7.7163 8.3444 8.4187 8.5045 + 9.3120 9.3471 9.3875 9.6770 10.9463 11.1093 12.2361 12.4044 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1158 -4.1241 -3.5296 -3.4841 -3.4258 -3.3479 1.0524 1.0747 + 1.1344 1.2171 2.7345 2.7601 2.8452 2.9155 5.4937 5.5240 + 5.5630 5.5884 6.1776 7.5975 7.6183 7.7198 7.7809 8.0030 + 8.0885 10.1992 10.4267 10.4457 10.5130 10.7530 10.8583 11.1592 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1125 -5.4175 -5.2958 -3.1951 -3.1600 -0.7377 -0.5899 -0.5402 + 1.5474 1.6437 2.4430 3.9849 4.5829 4.6320 5.5453 5.5901 + 6.0267 6.0504 6.1216 6.2012 7.3532 7.4470 7.7287 8.4985 + 8.5730 8.6331 8.6739 9.3690 9.5827 9.9524 10.0161 11.9211 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3703 -5.1219 -2.4582 -2.3895 -2.3114 -1.5945 -1.5266 -1.4619 + 1.2579 1.3258 1.4016 3.0583 3.1159 3.1831 3.9897 5.6459 + 5.6999 5.7922 7.6625 7.7054 7.7470 8.2541 8.3620 8.5155 + 9.3439 9.3740 9.4285 9.6431 10.9337 11.1487 12.2398 12.4573 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3698 -5.1228 -2.4637 -2.3940 -2.3218 -1.6020 -1.5244 -1.4627 + 1.2926 1.3642 1.4091 3.0961 3.1685 3.2281 3.9372 5.5842 + 5.6312 5.6731 7.6999 7.7360 7.7971 8.2142 8.2849 8.3673 + 9.3998 9.4346 9.4706 9.5839 11.0403 11.1140 12.3651 12.4463 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3698 -5.1235 -2.4421 -2.3861 -2.3362 -1.5797 -1.5247 -1.4734 + 1.2571 1.3407 1.3903 3.0589 3.1293 3.1782 3.9878 5.6722 + 5.7140 5.7379 7.6498 7.6979 7.7705 8.3258 8.3721 8.4137 + 9.3188 9.3734 9.4678 9.6329 10.9413 11.1478 12.2463 12.4642 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1156 -4.1247 -3.5427 -3.4859 -3.4284 -3.3286 1.0209 1.0888 + 1.1285 1.2434 2.7077 2.7730 2.8389 2.9337 5.4654 5.5101 + 5.5733 5.6192 6.1697 7.5578 7.6565 7.7119 7.7871 8.0413 + 8.0551 10.2844 10.3331 10.4499 10.5190 10.7568 10.8462 11.1776 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1151 -4.1268 -3.5647 -3.4552 -3.4398 -3.3249 1.0827 1.1015 + 1.1352 1.1601 2.6899 2.7929 2.8350 2.9382 5.4975 5.5217 + 5.5618 5.5799 6.1788 7.5369 7.6640 7.7099 7.7973 8.0009 + 8.1066 10.2932 10.3091 10.4689 10.5002 10.7589 10.8611 11.1607 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1121 -5.4186 -5.2952 -3.2207 -3.1401 -0.7077 -0.6603 -0.5221 + 1.6244 1.7069 2.3731 3.9559 4.6660 4.7413 5.3878 5.5599 + 5.9773 6.0517 6.0828 6.2007 7.4175 7.4825 7.6098 8.3854 + 8.5272 8.6490 8.7213 9.5151 9.6300 9.8384 9.9914 12.0782 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1129 -5.4137 -5.2991 -3.2242 -3.1330 -0.7181 -0.6382 -0.5168 + 1.5448 1.6934 2.4196 3.9708 4.5789 4.6981 5.4731 5.5937 + 6.0200 6.0707 6.0862 6.1996 7.3419 7.4905 7.6897 8.4620 + 8.5300 8.6644 8.6963 9.4289 9.5657 9.9328 10.0118 11.9770 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1118 -5.4154 -5.2991 -3.2294 -3.1283 -0.7292 -0.6232 -0.5316 + 1.6213 1.6638 2.3942 3.9684 4.6012 4.7416 5.4604 5.5527 + 5.9759 6.0564 6.0861 6.2181 7.4086 7.4479 7.6582 8.4504 + 8.5310 8.6364 8.6999 9.4422 9.6341 9.8490 10.0314 12.0273 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1155 -5.3676 -5.3429 -3.1871 -3.1699 -0.7348 -0.5878 -0.5368 + 1.5461 1.6350 2.4434 3.9802 4.5957 4.6199 5.5509 5.5868 + 6.0238 6.0350 6.1630 6.1824 7.3503 7.4424 7.7360 8.4777 + 8.5573 8.6518 8.7045 9.4493 9.4970 9.9573 10.0137 11.9111 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1102 -5.3749 -5.3450 -3.1859 -3.1715 -0.7134 -0.5975 -0.5787 + 1.6461 1.6896 2.3697 3.9525 4.6952 4.7220 5.4515 5.4858 + 6.0236 6.0392 6.0835 6.1642 7.4228 7.4733 7.6044 8.4426 + 8.5046 8.6046 8.7283 9.5576 9.6089 9.8477 9.9701 12.0868 + + highest occupied level (ev): 13.5119 + +! total energy = -192.53661771 Ry + estimated scf accuracy < 1.0E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.98113656 Ry + hartree contribution = 15.46296948 Ry + xc contribution = -69.42380109 Ry + ewald contribution = -204.55692266 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.00207026 0.03472233 0.01747878 + atom 2 type 1 force = -0.00436140 -0.02331076 0.00384500 + atom 3 type 1 force = -0.00073440 -0.02038573 0.01050294 + atom 4 type 1 force = 0.01382696 -0.00344492 -0.00043394 + atom 5 type 1 force = 0.00148118 0.02948440 -0.01581195 + atom 6 type 1 force = -0.00010665 -0.01081808 -0.02570663 + atom 7 type 1 force = -0.04559215 -0.01578541 0.03435554 + atom 8 type 1 force = 0.03614888 0.00943032 -0.00508932 + atom 9 type 1 force = -0.01023391 -0.01190466 -0.00449291 + atom 10 type 1 force = 0.01613100 -0.00560863 0.01265096 + atom 11 type 1 force = 0.02200178 0.02164637 0.02807372 + atom 12 type 1 force = -0.01075835 0.00273762 -0.04152319 + atom 13 type 1 force = -0.00160521 -0.00542004 0.01587647 + atom 14 type 1 force = -0.00443346 -0.00088475 0.00508366 + atom 15 type 1 force = -0.04500779 -0.00495183 -0.00098185 + atom 16 type 1 force = 0.03531378 0.00449376 -0.03382728 + The non-local contrib. to forces + atom 1 type 1 force = -0.00524597 0.02381200 0.01172233 + atom 2 type 1 force = -0.00792908 -0.01420739 0.00165777 + atom 3 type 1 force = 0.00212649 -0.01539348 0.01105438 + atom 4 type 1 force = 0.01373044 -0.00609868 0.00474379 + atom 5 type 1 force = -0.00076415 0.02137898 -0.01614180 + atom 6 type 1 force = -0.00406630 -0.01012847 -0.01941461 + atom 7 type 1 force = -0.02513801 -0.01460671 0.02952122 + atom 8 type 1 force = 0.03071212 0.00819906 0.00012515 + atom 9 type 1 force = -0.00065534 -0.00084086 -0.00131107 + atom 10 type 1 force = 0.01423887 -0.00067274 0.01581246 + atom 11 type 1 force = 0.01322329 0.01389758 0.01559432 + atom 12 type 1 force = -0.00937032 0.00774770 -0.03577401 + atom 13 type 1 force = 0.00116492 -0.00636520 0.01296083 + atom 14 type 1 force = -0.00261184 -0.00106390 0.00561589 + atom 15 type 1 force = -0.03810292 -0.00447188 -0.00803013 + atom 16 type 1 force = 0.01858929 -0.00140547 -0.02861457 + The ionic contribution to forces + atom 1 type 1 force = 0.08529056 0.10847171 0.12537241 + atom 2 type 1 force = -0.00321645 -0.14571988 -0.00632993 + atom 3 type 1 force = -0.02861206 -0.08839131 -0.05440266 + atom 4 type 1 force = 0.04964503 0.04142390 0.09261261 + atom 5 type 1 force = -0.00173043 0.08374686 -0.05540475 + atom 6 type 1 force = 0.03553355 0.08495071 -0.09673013 + atom 7 type 1 force = -0.19927033 0.02442938 0.05719853 + atom 8 type 1 force = -0.03178746 -0.00335097 -0.03051767 + atom 9 type 1 force = -0.14385604 -0.20083679 -0.04453604 + atom 10 type 1 force = 0.11781025 -0.01090885 0.09338972 + atom 11 type 1 force = 0.22540483 0.14347208 0.14043798 + atom 12 type 1 force = -0.08491768 -0.13131392 -0.13705660 + atom 13 type 1 force = -0.03542522 0.02038228 0.05438810 + atom 14 type 1 force = -0.07695736 -0.00382724 -0.05948879 + atom 15 type 1 force = -0.08210787 -0.02456534 -0.03076626 + atom 16 type 1 force = 0.17419666 0.10203738 -0.04816650 + The local contribution to forces + atom 1 type 1 force = -0.08184146 -0.09630206 -0.11853274 + atom 2 type 1 force = 0.00646803 0.13534456 0.00843425 + atom 3 type 1 force = 0.02558820 0.08286577 0.05389066 + atom 4 type 1 force = -0.04877818 -0.03901226 -0.09723565 + atom 5 type 1 force = 0.00396566 -0.07446995 0.05509062 + atom 6 type 1 force = -0.03119222 -0.08558178 0.08877493 + atom 7 type 1 force = 0.17650301 -0.02604612 -0.05093721 + atom 8 type 1 force = 0.03828638 0.00479653 0.02548605 + atom 9 type 1 force = 0.13345321 0.18892381 0.04120963 + atom 10 type 1 force = -0.11483272 0.00581869 -0.09554562 + atom 11 type 1 force = -0.21507823 -0.13440318 -0.12664216 + atom 12 type 1 force = 0.08269421 0.12589469 0.12914540 + atom 13 type 1 force = 0.03186577 -0.01963501 -0.05048572 + atom 14 type 1 force = 0.07503990 0.00411037 0.05882440 + atom 15 type 1 force = 0.07368726 0.02362713 0.03766354 + atom 16 type 1 force = -0.15574051 -0.09572511 0.04131805 + The core correction contribution to forces + atom 1 type 1 force = -0.00027246 -0.00125865 -0.00108190 + atom 2 type 1 force = 0.00031470 0.00127148 0.00008244 + atom 3 type 1 force = 0.00016152 0.00053307 -0.00003972 + atom 4 type 1 force = -0.00076938 0.00024304 -0.00055340 + atom 5 type 1 force = 0.00000830 -0.00117244 0.00064320 + atom 6 type 1 force = -0.00038080 -0.00005704 0.00166441 + atom 7 type 1 force = 0.00231404 0.00043983 -0.00142590 + atom 8 type 1 force = -0.00106400 -0.00021479 -0.00018348 + atom 9 type 1 force = 0.00082436 0.00084842 0.00014334 + atom 10 type 1 force = -0.00108440 0.00015478 -0.00100505 + atom 11 type 1 force = -0.00154738 -0.00132023 -0.00131590 + atom 12 type 1 force = 0.00083536 0.00040784 0.00216122 + atom 13 type 1 force = 0.00079013 0.00019896 -0.00098616 + atom 14 type 1 force = 0.00009565 -0.00010503 0.00013066 + atom 15 type 1 force = 0.00151542 0.00045666 0.00014978 + atom 16 type 1 force = -0.00173106 -0.00041240 0.00163620 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000094 -0.00000066 -0.00000132 + atom 2 type 1 force = 0.00000138 0.00000047 0.00000047 + atom 3 type 1 force = 0.00000144 0.00000023 0.00000027 + atom 4 type 1 force = -0.00000096 -0.00000093 -0.00000129 + atom 5 type 1 force = 0.00000179 0.00000095 0.00000077 + atom 6 type 1 force = -0.00000090 -0.00000150 -0.00000123 + atom 7 type 1 force = -0.00000086 -0.00000178 -0.00000110 + atom 8 type 1 force = 0.00000183 0.00000049 0.00000062 + atom 9 type 1 force = -0.00000011 0.00000077 0.00000122 + atom 10 type 1 force = -0.00000101 -0.00000050 -0.00000054 + atom 11 type 1 force = -0.00000074 0.00000012 -0.00000053 + atom 12 type 1 force = 0.00000008 0.00000132 0.00000081 + atom 13 type 1 force = -0.00000082 -0.00000107 -0.00000057 + atom 14 type 1 force = 0.00000019 0.00000105 0.00000151 + atom 15 type 1 force = 0.00000032 0.00000160 0.00000122 + atom 16 type 1 force = -0.00000061 -0.00000064 -0.00000046 + + Total force = 0.136934 Total SCF correction = 0.000007 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.38s CPU 0.47s WALL ( 1 calls) + electrons : 8.97s CPU 10.17s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.44s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 8.12s CPU 9.16s WALL ( 11 calls) + sum_band : 0.78s CPU 0.93s WALL ( 11 calls) + v_of_rho : 0.05s CPU 0.07s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.16s CPU 0.17s WALL ( 336 calls) + init_us_2:cp : 0.15s CPU 0.17s WALL ( 336 calls) + cegterg : 7.76s CPU 8.79s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.68s CPU 0.69s WALL ( 700 calls) + h_psi : 6.06s CPU 7.13s WALL ( 714 calls) + g_psi : 0.02s CPU 0.02s WALL ( 546 calls) + + Called by h_psi: + h_psi:calbec : 0.67s CPU 0.74s WALL ( 714 calls) + vloc_psi : 4.52s CPU 5.51s WALL ( 714 calls) + add_vuspsi : 0.82s CPU 0.83s WALL ( 714 calls) + + General routines + calbec : 0.73s CPU 0.79s WALL ( 770 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.81s CPU 5.87s WALL ( 38706 calls) + + Parallel routines + + PWSCF : 9.50s CPU 10.84s WALL + + + This run was terminated on: 13: 5:50 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-16/scf/pw2bgw.in b/1_data_prepare/data/disp-16/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-16/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-16/scf/pw2bgw.out b/1_data_prepare/data/disp-16/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..ec102375634829a9a947c1282c18f7195b3f9e31 --- /dev/null +++ b/1_data_prepare/data/disp-16/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42: 5 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13812 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:42: 5 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..e10602b0d2550924020905f6b6a03362a0fe16df --- /dev/null +++ b/1_data_prepare/data/disp-17/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-6.269670573679661692e-03 8.861253316757399245e-01 1.789718098475871821e+00 2.672774811932196126e+00 1.785277008866934079e+00 2.681355855736063720e+00 3.575339219253338197e+00 4.442140387817746117e+00 2.715788371838404915e-03 9.022815279558041857e-01 1.783783182619341989e+00 2.670089551009303896e+00 1.779155036584181504e+00 2.670462512073881634e+00 3.565131281271769925e+00 4.460715544907271735e+00 +1.812448556988270620e-02 8.980740768181807443e-01 1.767797751670119988e+00 2.674505663995578431e+00 -1.335344357793354607e-02 8.973479039052942863e-01 1.788091799648305891e+00 2.679546180470565364e+00 1.770732513110244932e+00 2.674854446746361081e+00 3.567297559108001614e+00 4.459711204914268201e+00 1.780408277624397462e+00 2.687807559533187618e+00 3.562602687133631374e+00 4.469068442531638041e+00 +7.077519350558898747e-03 9.014755439209156673e-01 -7.271371753588653716e-03 8.979567203994581748e-01 1.787301977365810313e+00 2.686057805533745846e+00 1.782798341742403814e+00 2.677326875155792152e+00 1.772689433461485997e+00 2.682065005255605428e+00 1.792882836911751543e+00 2.670627245404408878e+00 3.569221335430314390e+00 4.449803924126150889e+00 3.581469776548880990e+00 4.443894393424360878e+00 diff --git a/1_data_prepare/data/disp-17/scf/diamond.save/C.upf b/1_data_prepare/data/disp-17/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-17/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.004411504838 -0.002427339053 0.000669651759 + C 0.128038167879 0.124688365482 0.123734772237 + C 0.995908085425 1.002053402728 0.499689826771 + C 0.126112639899 0.125627399623 0.623678687746 + C -0.001587955577 0.502653831246 -0.002155650699 + C 0.126443769874 0.626586173287 0.125125589386 + C -0.000623644220 0.500426936310 0.501910944695 + C 0.128221568320 0.622360679191 0.622982856179 + C 0.496314292188 0.000654991411 0.000106373426 + C 0.624423595024 0.127486976037 0.125465513039 + C 0.501317243579 0.001313212844 0.498766177053 + C 0.625210106836 0.123493915344 0.625059365486 + C 0.500487044962 0.500135701805 -0.001353801686 + C 0.626177316295 0.621314673326 0.127343166255 + C 0.501673841422 0.502382726799 0.497093382973 + C 0.624088490875 0.621746775812 0.628804260848 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-17/scf/pw.out b/1_data_prepare/data/disp-17/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..fdb639c83a5f973c324d2490c51b6b3e09cc51c7 --- /dev/null +++ b/1_data_prepare/data/disp-17/scf/pw.out @@ -0,0 +1,538 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 5:52 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10341 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( -0.0024857 0.0071858 0.0028060 ) + 2 C tau( 2) = ( 0.3513234 0.3560607 0.3574093 ) + 3 C tau( 3) = ( 2.1237856 2.1150948 2.8255442 ) + 4 C tau( 4) = ( 1.0596788 1.0603651 0.3560142 ) + 5 C tau( 5) = ( 0.7078113 -0.0052943 0.7086142 ) + 6 C tau( 6) = ( 1.0630810 0.3557728 1.0649452 ) + 7 C tau( 7) = ( 1.4175198 0.7089273 0.7068286 ) + 8 C tau( 8) = ( 1.7611817 1.0623635 1.0614836 ) + 9 C tau( 9) = ( 0.0010767 0.7020448 0.7028207 ) + 10 C tau( 10) = ( 0.3577288 1.0605033 1.0633621 ) + 11 C tau( 11) = ( 0.7072191 1.4143315 0.7108268 ) + 12 C tau( 12) = ( 1.0586142 1.7681480 1.0588274 ) + 13 C tau( 13) = ( 0.7053841 0.7058810 1.4150943 ) + 14 C tau( 14) = ( 1.0587621 1.0656389 1.7642201 ) + 15 C tau( 15) = ( 1.4134727 1.4124702 1.4199504 ) + 16 C tau( 16) = ( 1.7685462 1.7718579 1.7618771 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47524404 Ry + estimated scf accuracy < 0.86183559 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.52578386 Ry + estimated scf accuracy < 0.03002896 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53767697 Ry + estimated scf accuracy < 0.00067165 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.05E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.2 secs + + total energy = -192.53840293 Ry + estimated scf accuracy < 0.00008512 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.33E-07, avg # of iterations = 3.6 + + total cpu time spent up to now is 5.1 secs + + total energy = -192.53842588 Ry + estimated scf accuracy < 0.00000733 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.15E-08, avg # of iterations = 4.3 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53842912 Ry + estimated scf accuracy < 0.00000055 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.57E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 7.1 secs + + total energy = -192.53842931 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.82E-10, avg # of iterations = 2.7 + + total cpu time spent up to now is 7.8 secs + + total energy = -192.53842931 Ry + estimated scf accuracy < 0.00000003 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.02E-11, avg # of iterations = 3.0 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.53842932 Ry + estimated scf accuracy < 2.1E-09 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.30E-12, avg # of iterations = 4.0 + + total cpu time spent up to now is 9.6 secs + + total energy = -192.53842932 Ry + estimated scf accuracy < 9.7E-10 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.51E-12, avg # of iterations = 3.1 + + total cpu time spent up to now is 10.6 secs + + total energy = -192.53842932 Ry + estimated scf accuracy < 1.8E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.77E-13, avg # of iterations = 2.3 + + total cpu time spent up to now is 11.3 secs + + total energy = -192.53842932 Ry + estimated scf accuracy < 2.3E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.77E-13, avg # of iterations = 2.2 + + total cpu time spent up to now is 12.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1346 -2.4153 -2.3744 -2.3431 -2.3215 -0.0912 -0.0734 -0.0243 + 0.0167 0.5187 0.5374 0.5540 0.6202 0.6356 0.6724 6.9975 + 7.0108 7.0409 7.0568 7.0723 7.1028 10.4072 10.4491 10.4905 + 10.5461 10.5868 10.6177 10.6613 10.6881 13.2508 13.3638 13.5139 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3684 -5.1213 -2.4344 -2.3949 -2.3424 -1.5724 -1.5365 -1.4749 + 1.2844 1.3479 1.3914 3.0877 3.1387 3.1948 3.9621 5.6327 + 5.6808 5.7040 7.6794 7.7326 7.7555 8.2790 8.3380 8.3889 + 9.3428 9.4088 9.4538 9.6306 10.9748 11.1293 12.2973 12.4604 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1139 -4.1235 -3.5226 -3.4371 -3.4314 -3.3971 1.0647 1.1105 + 1.1254 1.1779 2.7312 2.8069 2.8422 2.8737 5.4919 5.5220 + 5.5622 5.5919 6.1720 7.5960 7.6589 7.7091 7.7414 8.0356 + 8.0668 10.3338 10.3863 10.4145 10.4317 10.7740 10.8360 11.1725 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1087 -5.3626 -5.3536 -3.1992 -3.1545 -0.7471 -0.5854 -0.5436 + 1.5826 1.6477 2.4222 3.9800 4.6068 4.6606 5.5325 5.5498 + 5.9928 6.0424 6.1457 6.1889 7.3723 7.4393 7.7009 8.5181 + 8.5683 8.6091 8.6610 9.4951 9.5147 9.9036 10.0193 11.9637 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3689 -5.1198 -2.4314 -2.3903 -2.3391 -1.5832 -1.5280 -1.4702 + 1.2682 1.3209 1.3879 3.0544 3.1189 3.1817 3.9904 5.6738 + 5.7282 5.7495 7.6585 7.7131 7.7282 8.3214 8.3993 8.4367 + 9.3239 9.3950 9.4019 9.6512 10.9412 11.1142 12.2667 12.4425 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3687 -5.1201 -2.4244 -2.3841 -2.3645 -1.5649 -1.5287 -1.4977 + 1.3024 1.3453 1.3888 3.1157 3.1470 3.1855 3.9537 5.6233 + 5.6587 5.6993 7.6965 7.7163 7.7659 8.2679 8.3276 8.3777 + 9.3786 9.3914 9.4693 9.6038 10.9855 11.1262 12.3237 12.4539 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3685 -5.1217 -2.4152 -2.3835 -2.3494 -1.5662 -1.5301 -1.4859 + 1.2681 1.3234 1.3519 3.0488 3.1061 3.1418 4.0169 5.7144 + 5.7698 5.7788 7.6558 7.6799 7.7092 8.3708 8.4447 8.4545 + 9.3016 9.3389 9.3870 9.6884 10.9741 11.0736 12.2641 12.3724 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1140 -4.1235 -3.4958 -3.4725 -3.4156 -3.4040 1.0561 1.1149 + 1.1354 1.1689 2.7424 2.8014 2.8441 2.8676 5.5102 5.5341 + 5.5525 5.5774 6.1725 7.6161 7.6587 7.7041 7.7320 7.9967 + 8.1009 10.2685 10.3473 10.4307 10.5068 10.7709 10.8630 11.1530 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1140 -4.1232 -3.5008 -3.4691 -3.4192 -3.3991 1.0504 1.0971 + 1.1375 1.1898 2.7533 2.7953 2.8319 2.8793 5.4911 5.5163 + 5.5707 5.5936 6.1677 7.6071 7.6568 7.6950 7.7425 8.0337 + 8.0713 10.2984 10.3820 10.4152 10.4524 10.7991 10.8236 11.1798 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1116 -5.3596 -5.3509 -3.2007 -3.1614 -0.7145 -0.6005 -0.5674 + 1.5998 1.6882 2.3909 3.9696 4.6435 4.7033 5.4881 5.5103 + 6.0176 6.0530 6.1159 6.1594 7.3870 7.4794 7.6415 8.4763 + 8.5453 8.5924 8.6890 9.5343 9.5520 9.8909 9.9781 12.0361 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1115 -5.3862 -5.3240 -3.2085 -3.1474 -0.7427 -0.5786 -0.5448 + 1.5775 1.5992 2.4481 3.9921 4.5524 4.6437 5.5598 5.5934 + 6.0123 6.0489 6.1468 6.1984 7.3864 7.3987 7.7375 8.5224 + 8.5839 8.6248 8.6598 9.4192 9.5217 9.9534 10.0104 11.9049 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1085 -5.3854 -5.3302 -3.2020 -3.1580 -0.7295 -0.6000 -0.5652 + 1.6478 1.6943 2.3668 3.9605 4.6872 4.7318 5.4292 5.4990 + 6.0157 6.0334 6.1009 6.1627 7.4302 7.4613 7.6100 8.4438 + 8.5196 8.5740 8.7250 9.5453 9.6192 9.8813 9.9309 12.0920 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1100 -5.3849 -5.3278 -3.2146 -3.1445 -0.7238 -0.6112 -0.5466 + 1.5822 1.6900 2.4030 3.9684 4.6145 4.7123 5.4751 5.5496 + 6.0164 6.0477 6.1112 6.1683 7.3782 7.4808 7.6585 8.4774 + 8.5400 8.6035 8.6874 9.5060 9.5565 9.9074 9.9845 12.0197 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1101 -5.3830 -5.3300 -3.1889 -3.1680 -0.7500 -0.5908 -0.5372 + 1.5956 1.6489 2.4120 3.9805 4.6315 4.6594 5.5252 5.5483 + 5.9811 6.0228 6.1382 6.2073 7.3840 7.4435 7.6923 8.5139 + 8.5669 8.5931 8.6510 9.4714 9.5693 9.8807 10.0207 11.9849 + + highest occupied level (ev): 13.5139 + +! total energy = -192.53842932 Ry + estimated scf accuracy < 7.7E-12 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.98104859 Ry + hartree contribution = 15.46243390 Ry + xc contribution = -69.42465984 Ry + ewald contribution = -204.55725197 Ry + + convergence has been achieved in 13 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.01200776 -0.03179654 0.00001982 + atom 2 type 1 force = 0.01820105 -0.01883032 -0.01620608 + atom 3 type 1 force = -0.01744464 0.03199723 0.01704712 + atom 4 type 1 force = 0.00228073 0.00293621 -0.01109654 + atom 5 type 1 force = -0.00826170 0.02935232 0.00618033 + atom 6 type 1 force = -0.00856843 -0.00956823 -0.02018770 + atom 7 type 1 force = -0.01901640 -0.00150998 -0.00026491 + atom 8 type 1 force = 0.03439391 -0.01552043 0.00332105 + atom 9 type 1 force = -0.00542828 0.03436674 0.02348235 + atom 10 type 1 force = -0.02897216 0.00567678 -0.00992773 + atom 11 type 1 force = -0.00303325 -0.00342263 -0.01801904 + atom 12 type 1 force = 0.01249369 -0.00824934 0.00538553 + atom 13 type 1 force = 0.01180827 0.01572694 -0.01130095 + atom 14 type 1 force = 0.00521944 -0.03003543 0.02543515 + atom 15 type 1 force = -0.00292744 0.01814633 -0.03064121 + atom 16 type 1 force = -0.00275256 -0.01926964 0.03677282 + The non-local contrib. to forces + atom 1 type 1 force = 0.00965514 -0.02480436 -0.00364558 + atom 2 type 1 force = 0.00700949 -0.01207940 -0.01411325 + atom 3 type 1 force = -0.01282662 0.02383711 0.01593876 + atom 4 type 1 force = 0.00456054 0.00348736 -0.00686937 + atom 5 type 1 force = -0.00586652 0.02354325 -0.00104285 + atom 6 type 1 force = -0.00845214 -0.00705290 -0.01066685 + atom 7 type 1 force = -0.01521847 -0.00203282 0.00353734 + atom 8 type 1 force = 0.02748282 -0.01043595 -0.00191208 + atom 9 type 1 force = -0.00408423 0.02034163 0.01923330 + atom 10 type 1 force = -0.01584473 0.00397058 -0.00937203 + atom 11 type 1 force = 0.00069691 -0.00100774 -0.01376001 + atom 12 type 1 force = 0.00493562 -0.00398103 0.00745807 + atom 13 type 1 force = 0.00694106 0.01117254 -0.00422897 + atom 14 type 1 force = 0.00633300 -0.02076631 0.01810605 + atom 15 type 1 force = -0.00047448 0.00929784 -0.02509745 + atom 16 type 1 force = -0.00504359 -0.01348957 0.02643828 + The ionic contribution to forces + atom 1 type 1 force = 0.02210080 -0.18304539 -0.07275241 + atom 2 type 1 force = 0.17988120 -0.03496406 0.01252230 + atom 3 type 1 force = -0.00041772 0.13087163 0.02597722 + atom 4 type 1 force = -0.06677320 -0.04487772 -0.10755242 + atom 5 type 1 force = 0.05551261 0.06060463 0.09371706 + atom 6 type 1 force = -0.05166739 -0.04853982 -0.17723866 + atom 7 type 1 force = -0.04273896 -0.10808854 -0.05222294 + atom 8 type 1 force = 0.11546519 0.01526987 0.09707439 + atom 9 type 1 force = -0.05031763 0.21861036 0.12487049 + atom 10 type 1 force = -0.22160039 0.01587794 -0.03779788 + atom 11 type 1 force = -0.12634589 -0.00145552 -0.10796685 + atom 12 type 1 force = 0.11613303 0.03899913 0.01486657 + atom 13 type 1 force = 0.02624303 0.00762309 -0.02955447 + atom 14 type 1 force = 0.02017815 -0.05481624 0.12767364 + atom 15 type 1 force = 0.04156913 0.08946818 -0.00612806 + atom 16 type 1 force = -0.01722195 -0.10153756 0.09451203 + The local contribution to forces + atom 1 type 1 force = -0.01896916 0.17410399 0.07616099 + atom 2 type 1 force = -0.16723201 0.02727094 -0.01524356 + atom 3 type 1 force = -0.00508030 -0.12109752 -0.02411810 + atom 4 type 1 force = 0.06439102 0.04432492 0.10261468 + atom 5 type 1 force = -0.05804374 -0.05337456 -0.08609666 + atom 6 type 1 force = 0.05075844 0.04593804 0.16626815 + atom 7 type 1 force = 0.03817893 0.10783939 0.04834286 + atom 8 type 1 force = -0.10703310 -0.02070380 -0.09122265 + atom 9 type 1 force = 0.04821066 -0.20247591 -0.11926123 + atom 10 type 1 force = 0.20662720 -0.01399707 0.03688070 + atom 11 type 1 force = 0.12199766 -0.00067874 0.10244411 + atom 12 type 1 force = -0.10736681 -0.04368201 -0.01658109 + atom 13 type 1 force = -0.02054028 -0.00246803 0.02232100 + atom 14 type 1 force = -0.02104572 0.04394923 -0.11926800 + atom 15 type 1 force = -0.04399518 -0.07960008 -0.00074414 + atom 16 type 1 force = 0.01934571 0.09464385 -0.08250525 + The core correction contribution to forces + atom 1 type 1 force = -0.00077990 0.00194847 0.00025558 + atom 2 type 1 force = -0.00145687 0.00094284 0.00062846 + atom 3 type 1 force = 0.00088115 -0.00161353 -0.00075055 + atom 4 type 1 force = 0.00010204 0.00000063 0.00070896 + atom 5 type 1 force = 0.00013760 -0.00142079 -0.00039676 + atom 6 type 1 force = 0.00079255 0.00008513 0.00144894 + atom 7 type 1 force = 0.00076191 0.00077036 0.00007660 + atom 8 type 1 force = -0.00151986 0.00034968 -0.00061782 + atom 9 type 1 force = 0.00076279 -0.00210809 -0.00135946 + atom 10 type 1 force = 0.00184424 -0.00017503 0.00036121 + atom 11 type 1 force = 0.00061683 -0.00028048 0.00126286 + atom 12 type 1 force = -0.00120771 0.00041599 -0.00035674 + atom 13 type 1 force = -0.00083642 -0.00060156 0.00016166 + atom 14 type 1 force = -0.00024522 0.00159889 -0.00107544 + atom 15 type 1 force = -0.00002645 -0.00101840 0.00133013 + atom 16 type 1 force = 0.00016606 0.00111316 -0.00167280 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000087 0.00000077 0.00000124 + atom 2 type 1 force = -0.00000077 -0.00000064 -0.00000003 + atom 3 type 1 force = -0.00000115 -0.00000046 -0.00000022 + atom 4 type 1 force = 0.00000033 0.00000103 0.00000160 + atom 5 type 1 force = -0.00000166 -0.00000021 -0.00000046 + atom 6 type 1 force = 0.00000011 0.00000133 0.00000071 + atom 7 type 1 force = 0.00000019 0.00000164 0.00000123 + atom 8 type 1 force = -0.00000115 -0.00000023 -0.00000080 + atom 9 type 1 force = 0.00000013 -0.00000125 -0.00000076 + atom 10 type 1 force = 0.00000151 0.00000037 0.00000027 + atom 11 type 1 force = 0.00000123 -0.00000015 0.00000086 + atom 12 type 1 force = -0.00000044 -0.00000142 -0.00000128 + atom 13 type 1 force = 0.00000086 0.00000090 -0.00000017 + atom 14 type 1 force = -0.00000077 -0.00000100 -0.00000110 + atom 15 type 1 force = -0.00000046 -0.00000120 -0.00000169 + atom 16 type 1 force = 0.00000120 0.00000049 0.00000056 + + Total force = 0.125013 Total SCF correction = 0.000007 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.41s CPU 0.48s WALL ( 1 calls) + electrons : 10.14s CPU 11.55s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.39s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 9.10s CPU 10.30s WALL ( 13 calls) + sum_band : 0.95s CPU 1.14s WALL ( 13 calls) + v_of_rho : 0.07s CPU 0.08s WALL ( 14 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) + + Called by c_bands: + init_us_2 : 0.18s CPU 0.20s WALL ( 392 calls) + init_us_2:cp : 0.18s CPU 0.20s WALL ( 392 calls) + cegterg : 8.69s CPU 9.88s WALL ( 182 calls) + + Called by *egterg: + cdiaghg : 0.75s CPU 0.76s WALL ( 784 calls) + h_psi : 6.91s CPU 8.10s WALL ( 798 calls) + g_psi : 0.02s CPU 0.02s WALL ( 602 calls) + + Called by h_psi: + h_psi:calbec : 0.74s CPU 0.81s WALL ( 798 calls) + vloc_psi : 5.20s CPU 6.32s WALL ( 798 calls) + add_vuspsi : 0.91s CPU 0.92s WALL ( 798 calls) + + General routines + calbec : 0.79s CPU 0.86s WALL ( 854 calls) + fft : 0.04s CPU 0.04s WALL ( 150 calls) + ffts : 0.00s CPU 0.00s WALL ( 13 calls) + fftw : 5.58s CPU 6.79s WALL ( 43204 calls) + + Parallel routines + + PWSCF : 10.71s CPU 12.26s WALL + + + This run was terminated on: 13: 6: 4 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-17/scf/pw2bgw.in b/1_data_prepare/data/disp-17/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-17/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-17/scf/pw2bgw.out b/1_data_prepare/data/disp-17/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..2e944ce3bebe4d3a0cdd933069bf97e2b962d2e7 --- /dev/null +++ b/1_data_prepare/data/disp-17/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42:14 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13850 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.07s CPU 0.08s WALL + + + This run was terminated on: 11:42:14 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..391794a040b9c43ff64409424941c49aa112b4ad --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +2.670502656586429269e-03 9.024048031725300234e-01 1.806488980078000850e+00 2.689783843047854894e+00 1.779298130691388424e+00 2.666063478828850641e+00 3.566653148837083176e+00 4.448766456740708364e+00 -4.946370988959784571e-04 8.955740968864991380e-01 1.786391685294251852e+00 2.669940028740060978e+00 1.777126127588305460e+00 2.669542535351205892e+00 3.561477767273946604e+00 4.443592556003352456e+00 +8.896307951485200524e-03 8.865771149329723100e-01 1.779871613254046414e+00 2.691045719734426633e+00 -2.817846084518993953e-03 8.817085917678140206e-01 1.785842146179841050e+00 2.685093222263319923e+00 1.790248193773419150e+00 2.676914520364393812e+00 3.591552999094670628e+00 4.452518591882135723e+00 1.795390164160729718e+00 2.666926442560443977e+00 3.573329315886210722e+00 4.474225049147483091e+00 +8.228398933776274234e-04 9.058434738212834958e-01 -4.455025210899698357e-03 8.865213991599132370e-01 1.770055493756955034e+00 2.667572022639712159e+00 1.799005003774353462e+00 2.673110109846372762e+00 1.772272778648022573e+00 2.680174510919513864e+00 1.777122599019165694e+00 2.669695227099698531e+00 3.581205040183280008e+00 4.463464152703903842e+00 3.569029227921642455e+00 4.476708773864237934e+00 diff --git a/1_data_prepare/data/disp-18/reconstruction/calc.py b/1_data_prepare/data/disp-18/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-18/reconstruction/hpro.log b/1_data_prepare/data/disp-18/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..9ed73619a1d914aa401ed73b1ea1e57d757a2f15 --- /dev/null +++ b/1_data_prepare/data/disp-18/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1184 blocks + 10%|████ | 119/1184 [00:17<02:39, 6.67it/s] + 20%|████████ | 238/1184 [00:31<01:59, 7.88it/s] + 30%|████████████ | 357/1184 [00:46<01:44, 7.89it/s] + 40%|████████████████ | 476/1184 [01:01<01:29, 7.92it/s] + 50%|████████████████████ | 595/1184 [01:17<01:16, 7.70it/s] + 60%|████████████████████████ | 714/1184 [01:32<01:00, 7.81it/s] + 70%|████████████████████████████▏ | 833/1184 [01:49<00:47, 7.40it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:06<00:31, 7.34it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:20<00:14, 7.64it/s] +100%|████████████████████████████████████████| 1184/1184 [02:35<00:00, 7.63it/s] +Done, elapsed time: 155.3s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:38 + diff --git a/1_data_prepare/data/disp-18/scf/diamond.save/C.upf b/1_data_prepare/data/disp-18/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-18/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.000988035491 -0.000757354276 0.001506023370 + C 0.124756908628 0.129194163534 0.123792885457 + C 0.995644464248 1.003106579987 0.503338326443 + C 0.124443969220 0.124090205080 0.629984323872 + C -0.001690563923 0.497921428765 0.000900587448 + C 0.123803915916 0.624043581799 0.123380999232 + C 0.002550322558 0.501796468843 0.498106292896 + C 0.127479236887 0.621920850458 0.625280287639 + C 0.499441493104 -0.002589017695 0.002450347356 + C 0.625387571805 0.125993003647 0.125079073017 + C 0.502142404698 -0.003930293636 0.504740971079 + C 0.624092205368 0.124350527688 0.624160834928 + C 0.504551314699 0.499431035309 -0.001217935021 + C 0.625294093464 0.626027508881 0.122372417405 + C 0.501945721731 0.498623168151 0.499828687626 + C 0.631811223703 0.623223476811 0.622527170470 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-18/scf/pw.out b/1_data_prepare/data/disp-18/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..b3cdb1533442e307d608f5f9d7dec08645933b21 --- /dev/null +++ b/1_data_prepare/data/disp-18/scf/pw.out @@ -0,0 +1,529 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 6: 5 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 10301 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0010588 0.0035271 0.0003262 ) + 2 C tau( 2) = ( 0.3577777 0.3515025 0.3591410 ) + 3 C tau( 3) = ( 2.1304348 2.1198818 2.8266608 ) + 4 C tau( 4) = ( 1.0664224 1.0669227 0.3514804 ) + 5 C tau( 5) = ( 0.7054409 -0.0011172 0.7017764 ) + 6 C tau( 6) = ( 1.0570180 0.3495723 1.0576161 ) + 7 C tau( 7) = ( 1.4140760 0.7080354 0.7132541 ) + 8 C tau( 8) = ( 1.7638088 1.0645627 1.0598118 ) + 9 C tau( 9) = ( -0.0001961 0.7097822 0.7026555 ) + 10 C tau( 10) = ( 0.3550695 1.0613201 1.0626126 ) + 11 C tau( 11) = ( 0.7082533 1.4239481 0.7045783 ) + 12 C tau( 12) = ( 1.0585549 1.7652964 1.0584579 ) + 13 C tau( 13) = ( 0.7045797 0.7118209 1.4198455 ) + 14 C tau( 14) = ( 1.0583973 1.0573601 1.7696360 ) + 15 C tau( 15) = ( 1.4120242 1.4167230 1.4150181 ) + 16 C tau( 16) = ( 1.7617575 1.7739024 1.7748871 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.3 secs + + total energy = -192.47471111 Ry + estimated scf accuracy < 0.86193230 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.35E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.52546897 Ry + estimated scf accuracy < 0.03004302 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.69E-05, avg # of iterations = 3.6 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.53730316 Ry + estimated scf accuracy < 0.00068424 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.07E-06, avg # of iterations = 5.4 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.53802751 Ry + estimated scf accuracy < 0.00008887 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.39E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.53805453 Ry + estimated scf accuracy < 0.00000898 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.40E-08, avg # of iterations = 4.0 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.53805760 Ry + estimated scf accuracy < 0.00000029 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.51E-10, avg # of iterations = 5.6 + + total cpu time spent up to now is 7.2 secs + + total energy = -192.53805791 Ry + estimated scf accuracy < 0.00000012 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.90E-10, avg # of iterations = 2.2 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53805790 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.39E-11, avg # of iterations = 3.0 + + total cpu time spent up to now is 8.8 secs + + total energy = -192.53805791 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.03E-11, avg # of iterations = 1.4 + + total cpu time spent up to now is 9.4 secs + + total energy = -192.53805791 Ry + estimated scf accuracy < 5.5E-09 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.57E-12, avg # of iterations = 2.1 + + total cpu time spent up to now is 10.2 secs + + total energy = -192.53805791 Ry + estimated scf accuracy < 2.9E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.52E-13, avg # of iterations = 5.0 + + total cpu time spent up to now is 11.2 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1354 -2.4360 -2.3792 -2.3502 -2.2925 -0.0876 -0.0633 -0.0390 + 0.0344 0.4742 0.5314 0.5880 0.6165 0.6561 0.6614 6.9914 + 7.0248 7.0320 7.0494 7.0908 7.0959 10.3731 10.4697 10.5182 + 10.5350 10.6008 10.6203 10.6579 10.6816 13.2938 13.3326 13.4882 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3694 -5.1231 -2.4216 -2.3978 -2.3362 -1.5686 -1.5283 -1.4734 + 1.2692 1.3165 1.3578 3.0468 3.0961 3.1577 4.0170 5.7090 + 5.7538 5.7900 7.6603 7.6905 7.6990 8.3694 8.4188 8.4805 + 9.3166 9.3574 9.3699 9.6732 11.0054 11.0419 12.3075 12.3401 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1149 -4.1270 -3.5483 -3.4524 -3.4203 -3.3627 1.0584 1.0991 + 1.1323 1.1925 2.7054 2.7968 2.8546 2.8952 5.4929 5.5258 + 5.5573 5.5906 6.1741 7.5638 7.6661 7.7230 7.7546 8.0333 + 8.0726 10.3145 10.3747 10.4169 10.4802 10.7830 10.8241 11.1550 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1106 -5.3782 -5.3389 -3.2145 -3.1375 -0.7515 -0.5688 -0.5520 + 1.5990 1.6252 2.4248 3.9794 4.5746 4.6860 5.5226 5.5597 + 6.0166 6.0380 6.1461 6.1832 7.3983 7.4144 7.7039 8.5018 + 8.5345 8.6563 8.6753 9.4751 9.5265 9.9104 10.0151 11.9545 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3699 -5.1207 -2.4335 -2.3757 -2.3625 -1.5730 -1.5209 -1.4918 + 1.3083 1.3280 1.3859 3.0971 3.1389 3.1820 3.9661 5.6393 + 5.6818 5.7125 7.6784 7.7281 7.7529 8.2835 8.3588 8.3845 + 9.3511 9.4046 9.4373 9.6266 10.9937 11.1133 12.3130 12.4355 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3699 -5.1209 -2.4473 -2.3768 -2.3427 -1.5854 -1.5128 -1.4840 + 1.2878 1.3230 1.3915 3.0708 3.1369 3.1806 3.9783 5.6534 + 5.7081 5.7259 7.6637 7.7146 7.7557 8.2918 8.3757 8.4126 + 9.3367 9.4016 9.4445 9.6223 10.9745 11.1139 12.2909 12.4315 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3695 -5.1219 -2.4537 -2.3847 -2.3316 -1.5965 -1.5051 -1.4798 + 1.2865 1.3318 1.3984 3.0676 3.1619 3.1774 3.9709 5.6187 + 5.6956 5.7295 7.6895 7.7113 7.7521 8.2482 8.3480 8.4391 + 9.3752 9.3871 9.4507 9.6170 10.9893 11.1137 12.2992 12.4338 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1150 -4.1275 -3.4981 -3.4923 -3.4400 -3.3532 1.0652 1.1037 + 1.1325 1.1760 2.7468 2.7667 2.8386 2.9053 5.5079 5.5291 + 5.5543 5.5790 6.1745 7.5965 7.6388 7.7078 7.7642 8.0214 + 8.0837 10.2822 10.3663 10.4308 10.4786 10.7894 10.8433 11.1522 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1153 -4.1247 -3.5072 -3.4594 -3.4520 -3.3683 1.0451 1.0958 + 1.1601 1.1769 2.7507 2.7927 2.8380 2.8763 5.5067 5.5227 + 5.5635 5.5805 6.1713 7.6027 7.6605 7.7119 7.7366 8.0326 + 8.0656 10.2611 10.4002 10.4418 10.4616 10.7976 10.8250 11.1595 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1143 -5.3754 -5.3348 -3.2045 -3.1574 -0.7138 -0.6023 -0.5651 + 1.6082 1.6869 2.3883 3.9654 4.6472 4.7093 5.4754 5.5197 + 6.0233 6.0470 6.1122 6.1565 7.3918 7.4771 7.6378 8.4721 + 8.5440 8.5934 8.6988 9.5204 9.5770 9.9112 9.9479 12.0402 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1124 -5.3881 -5.3250 -3.2022 -3.1578 -0.7306 -0.6104 -0.5442 + 1.6209 1.6894 2.3822 3.9632 4.6641 4.7156 5.4429 5.5317 + 6.0039 6.0492 6.1016 6.1688 7.4075 7.4724 7.6362 8.4357 + 8.5252 8.6183 8.7052 9.5336 9.5877 9.8925 9.9519 12.0561 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1122 -5.3899 -5.3238 -3.2007 -3.1536 -0.7396 -0.5770 -0.5531 + 1.6008 1.6060 2.4340 3.9821 4.5794 4.6604 5.5535 5.5634 + 6.0099 6.0505 6.1357 6.1863 7.4016 7.4077 7.7150 8.5132 + 8.5699 8.6326 8.6548 9.4299 9.5572 9.9239 10.0077 11.9402 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1122 -5.4057 -5.3069 -3.1954 -3.1611 -0.7353 -0.5829 -0.5568 + 1.6055 1.6236 2.4245 3.9810 4.6124 4.6535 5.5306 5.5580 + 6.0227 6.0455 6.1026 6.1983 7.4022 7.4242 7.6956 8.5149 + 8.5706 8.6175 8.6476 9.4148 9.6083 9.8944 10.0118 11.9669 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1122 -5.4070 -5.3053 -3.2156 -3.1438 -0.7322 -0.6409 -0.5091 + 1.5955 1.6935 2.3931 3.9676 4.6402 4.7076 5.4306 5.5745 + 5.9933 6.0412 6.1072 6.2000 7.3832 7.4766 7.6537 8.4445 + 8.5342 8.6319 8.6905 9.4889 9.5962 9.9003 9.9714 12.0312 + + highest occupied level (ev): 13.4882 + +! total energy = -192.53805791 Ry + estimated scf accuracy < 2.9E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.97490080 Ry + hartree contribution = 15.46575221 Ry + xc contribution = -69.42427410 Ry + ewald contribution = -204.55443682 Ry + + convergence has been achieved in 12 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.00535183 -0.00794904 -0.00535464 + atom 2 type 1 force = -0.00895034 0.02392374 -0.03869332 + atom 3 type 1 force = -0.03193670 0.01874018 0.01020074 + atom 4 type 1 force = -0.01825961 -0.01473131 0.00763635 + atom 5 type 1 force = 0.00126705 -0.00233821 0.03038295 + atom 6 type 1 force = 0.00528839 0.02258813 0.02331889 + atom 7 type 1 force = -0.01578562 0.01207340 -0.01349332 + atom 8 type 1 force = 0.02160697 -0.01643585 0.01833169 + atom 9 type 1 force = 0.01196022 -0.01310804 0.02740269 + atom 10 type 1 force = -0.00423570 0.01373883 -0.01185754 + atom 11 type 1 force = -0.00955064 -0.03788553 0.00761432 + atom 12 type 1 force = 0.01759569 0.02295185 0.00408819 + atom 13 type 1 force = -0.00237894 -0.02327875 -0.02395746 + atom 14 type 1 force = 0.01003109 0.01726798 -0.01488273 + atom 15 type 1 force = 0.00229614 -0.00574663 0.00230031 + atom 16 type 1 force = 0.01570018 -0.00981075 -0.02303714 + The non-local contrib. to forces + atom 1 type 1 force = -0.00018232 -0.01001558 -0.00121016 + atom 2 type 1 force = -0.00915467 0.01166211 -0.02728532 + atom 3 type 1 force = -0.02720556 0.01293346 0.00727012 + atom 4 type 1 force = -0.01801868 -0.01227951 0.00738031 + atom 5 type 1 force = 0.00314550 0.00494180 0.02534322 + atom 6 type 1 force = 0.01152308 0.02076642 0.01724800 + atom 7 type 1 force = -0.00530253 0.00648161 -0.01901800 + atom 8 type 1 force = 0.01349354 -0.01223836 0.00706918 + atom 9 type 1 force = 0.00669076 -0.00943790 0.01640742 + atom 10 type 1 force = -0.00604152 0.00853527 -0.00745116 + atom 11 type 1 force = -0.00371555 -0.02525671 0.01218046 + atom 12 type 1 force = 0.01197778 0.01970586 0.00689122 + atom 13 type 1 force = -0.00041653 -0.01307165 -0.01749206 + atom 14 type 1 force = 0.00373630 0.01495886 -0.00744822 + atom 15 type 1 force = 0.00167016 -0.00527054 -0.00055614 + atom 16 type 1 force = 0.01740750 -0.01250374 -0.01933487 + The ionic contribution to forces + atom 1 type 1 force = 0.01409191 0.11096646 -0.09269408 + atom 2 type 1 force = -0.01714294 0.21909965 -0.10286606 + atom 3 type 1 force = -0.13751540 0.13948138 0.08460557 + atom 4 type 1 force = -0.15304633 -0.06236633 0.06184767 + atom 5 type 1 force = 0.05332071 -0.01852382 0.13256201 + atom 6 type 1 force = -0.11076530 0.05324582 0.08456722 + atom 7 type 1 force = -0.17934276 0.03288366 0.08415205 + atom 8 type 1 force = 0.08744223 -0.00757538 0.22715911 + atom 9 type 1 force = 0.11976590 0.02855905 0.05739609 + atom 10 type 1 force = 0.03232522 -0.02552094 -0.15548996 + atom 11 type 1 force = -0.09056986 -0.23609504 -0.09680799 + atom 12 type 1 force = 0.13198861 0.03618582 0.01194084 + atom 13 type 1 force = 0.03239979 -0.17038678 -0.16808501 + atom 14 type 1 force = 0.15395401 0.03909556 -0.05138642 + atom 15 type 1 force = 0.09794194 -0.02185994 0.07702720 + atom 16 type 1 force = -0.03484773 -0.11718918 -0.15392823 + The local contribution to forces + atom 1 type 1 force = -0.00812125 -0.10852914 0.08808971 + atom 2 type 1 force = 0.01680134 -0.20549484 0.08968115 + atom 3 type 1 force = 0.13086957 -0.13260845 -0.08111132 + atom 4 type 1 force = 0.15165463 0.05906660 -0.06061720 + atom 5 type 1 force = -0.05471000 0.01082836 -0.12604712 + atom 6 type 1 force = 0.10427083 -0.05035265 -0.07738626 + atom 7 type 1 force = 0.16771013 -0.02672313 -0.07909508 + atom 8 type 1 force = -0.07807884 0.00285707 -0.21481411 + atom 9 type 1 force = -0.11398055 -0.03271807 -0.04524445 + atom 10 type 1 force = -0.03061264 0.03117621 0.15004590 + atom 11 type 1 force = 0.08411512 0.22130863 0.09225609 + atom 12 type 1 force = -0.12490528 -0.03195614 -0.01465509 + atom 13 type 1 force = -0.03416422 0.15862146 0.16037184 + atom 14 type 1 force = -0.14697905 -0.03568591 0.04347449 + atom 15 type 1 force = -0.09709289 0.02123511 -0.07357616 + atom 16 type 1 force = 0.03359260 0.11905560 0.14862431 + The core correction contribution to forces + atom 1 type 1 force = -0.00043388 -0.00037257 0.00046200 + atom 2 type 1 force = 0.00054517 -0.00134631 0.00177544 + atom 3 type 1 force = 0.00191678 -0.00106914 -0.00056558 + atom 4 type 1 force = 0.00115397 0.00084865 -0.00097525 + atom 5 type 1 force = -0.00049147 0.00041385 -0.00147770 + atom 6 type 1 force = 0.00026107 -0.00107225 -0.00110924 + atom 7 type 1 force = 0.00115167 -0.00056694 0.00046552 + atom 8 type 1 force = -0.00125014 0.00052035 -0.00108481 + atom 9 type 1 force = -0.00051771 0.00048622 -0.00115428 + atom 10 type 1 force = 0.00009244 -0.00045045 0.00104100 + atom 11 type 1 force = 0.00062186 0.00215993 -0.00001179 + atom 12 type 1 force = -0.00146572 -0.00098381 -0.00008862 + atom 13 type 1 force = -0.00020024 0.00156027 0.00124968 + atom 14 type 1 force = -0.00068257 -0.00110053 0.00047722 + atom 15 type 1 force = -0.00022550 0.00015136 -0.00059689 + atom 16 type 1 force = -0.00045225 0.00082903 0.00160193 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000261 0.00000179 -0.00000214 + atom 2 type 1 force = 0.00000078 0.00000312 0.00000143 + atom 3 type 1 force = -0.00000208 0.00000291 0.00000191 + atom 4 type 1 force = -0.00000319 -0.00000072 0.00000077 + atom 5 type 1 force = 0.00000232 0.00000158 0.00000250 + atom 6 type 1 force = -0.00000128 0.00000076 -0.00000086 + atom 7 type 1 force = -0.00000210 -0.00000182 0.00000215 + atom 8 type 1 force = 0.00000020 0.00000044 0.00000228 + atom 9 type 1 force = 0.00000184 0.00000264 -0.00000213 + atom 10 type 1 force = 0.00000081 -0.00000127 -0.00000336 + atom 11 type 1 force = -0.00000220 -0.00000236 -0.00000249 + atom 12 type 1 force = 0.00000032 0.00000010 -0.00000019 + atom 13 type 1 force = 0.00000227 -0.00000207 -0.00000194 + atom 14 type 1 force = 0.00000242 -0.00000002 0.00000017 + atom 15 type 1 force = 0.00000245 -0.00000263 0.00000226 + atom 16 type 1 force = 0.00000008 -0.00000246 -0.00000032 + + Total force = 0.120523 Total SCF correction = 0.000013 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.47s WALL ( 1 calls) + electrons : 9.51s CPU 10.71s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.44s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 8.57s CPU 9.61s WALL ( 12 calls) + sum_band : 0.86s CPU 1.01s WALL ( 12 calls) + v_of_rho : 0.06s CPU 0.07s WALL ( 13 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) + + Called by c_bands: + init_us_2 : 0.16s CPU 0.17s WALL ( 364 calls) + init_us_2:cp : 0.15s CPU 0.17s WALL ( 364 calls) + cegterg : 8.17s CPU 9.21s WALL ( 168 calls) + + Called by *egterg: + cdiaghg : 0.69s CPU 0.70s WALL ( 724 calls) + h_psi : 6.39s CPU 7.47s WALL ( 738 calls) + g_psi : 0.02s CPU 0.02s WALL ( 556 calls) + + Called by h_psi: + h_psi:calbec : 0.73s CPU 0.79s WALL ( 738 calls) + vloc_psi : 4.77s CPU 5.77s WALL ( 738 calls) + add_vuspsi : 0.84s CPU 0.85s WALL ( 738 calls) + + General routines + calbec : 0.79s CPU 0.85s WALL ( 794 calls) + fft : 0.04s CPU 0.04s WALL ( 140 calls) + ffts : 0.00s CPU 0.00s WALL ( 12 calls) + fftw : 5.12s CPU 6.18s WALL ( 40776 calls) + + Parallel routines + + PWSCF : 10.05s CPU 11.40s WALL + + + This run was terminated on: 13: 6:17 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-18/scf/pw2bgw.in b/1_data_prepare/data/disp-18/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-18/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-18/scf/pw2bgw.out b/1_data_prepare/data/disp-18/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..5006b9f16e20ab6a89a389883fdcea43f0cff3da --- /dev/null +++ b/1_data_prepare/data/disp-18/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:42:22 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13834 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:42:22 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..e11404a78906ec13ed26744312ca4a243f2dcc97 --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-3.217749159509288720e-02 8.715675762778564151e-01 1.886626244753480952e+00 2.745861026009384531e+00 1.730380322482221400e+00 2.724536498038483412e+00 3.595981656353155920e+00 4.441091682513202521e+00 8.423048807428522300e-03 9.487439274499057662e-01 1.677407253977247770e+00 2.674106595173401768e+00 1.825531000156236816e+00 2.656908777707860381e+00 3.647768782135779375e+00 4.534815799690779414e+00 +5.149804084674901999e-02 8.439938704906948530e-01 1.730123353180641255e+00 2.671267928723915830e+00 2.141535484854252547e-02 9.511193019699234474e-01 1.799789814675109678e+00 2.692174190446300575e+00 1.849379875594830747e+00 2.741105751609193675e+00 3.536608898380322774e+00 4.408784885559475342e+00 1.810836677251681293e+00 2.655662090848223578e+00 3.550883974261176856e+00 4.508665542017774364e+00 +-1.673876659562683472e-02 9.129299526946630383e-01 1.210972832178874251e-03 9.143685892232225054e-01 1.774142785612865314e+00 2.804728180302343166e+00 1.793219213929035938e+00 2.660479927788793830e+00 1.733172870625150130e+00 2.669346571940505175e+00 1.848349726145305016e+00 2.650011252241238680e+00 3.555053392764271791e+00 4.412629487949102369e+00 3.627857923715942068e+00 4.437168981521838695e+00 diff --git a/1_data_prepare/data/disp-35/reconstruction/calc.py b/1_data_prepare/data/disp-35/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-35/reconstruction/hpro.log b/1_data_prepare/data/disp-35/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..6e680b12beb9072941135322c307b97e06d16db8 --- /dev/null +++ b/1_data_prepare/data/disp-35/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1204 blocks + 10%|████ | 121/1204 [00:16<02:30, 7.18it/s] + 20%|████████ | 242/1204 [00:30<02:00, 7.98it/s] + 30%|████████████ | 363/1204 [00:43<01:38, 8.53it/s] + 40%|████████████████ | 484/1204 [01:02<01:33, 7.67it/s] + 50%|████████████████████ | 605/1204 [01:19<01:20, 7.44it/s] + 60%|████████████████████████ | 726/1204 [01:31<00:59, 8.04it/s] + 70%|████████████████████████████▏ | 847/1204 [01:48<00:45, 7.78it/s] + 80%|████████████████████████████████▏ | 968/1204 [02:04<00:30, 7.67it/s] + 90%|████████████████████████████████████▏ | 1089/1204 [02:21<00:15, 7.47it/s] +100%|████████████████████████████████████████| 1204/1204 [02:36<00:00, 7.68it/s] +Done, elapsed time: 156.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-35/scf/diamond.xml b/1_data_prepare/data/disp-35/scf/diamond.xml new file mode 100644 index 0000000000000000000000000000000000000000..b5bc30ac3391923e93076258f6c4e51cc5d9febe --- /dev/null +++ b/1_data_prepare/data/disp-35/scf/diamond.xml @@ -0,0 +1,1371 @@ + + + + + QEXSD_23.03.10 + XML file generated by PWSCF + This run was terminated on: 13:10: 2 3 Mar 2026 + + + + 8 + 1 + 1 + 1 + 1 + 8 + + + + + scf + from_scratch + diamond + ../../../../pseudos + ./ + false + true + true + low + 10000000 + 1 + 5.000000000000000E-05 + 5.000000000000000E-04 + 5.000000000000000E-01 + low + 100000 + false + false + + + + 1.201100000000000E+01 + C.upf + + + + + -6.080664642910975E-02 9.731719305421761E-02 -3.163168449696353E-02 + 1.647024016560877E+00 1.594917264436174E+00 1.725187579771257E+00 + 1.030585997364683E+01 1.001011237116889E+01 1.348359455745300E+01 + 5.188925310060148E+00 5.047964785549238E+00 1.727906208800297E+00 + 3.269944897541713E+00 4.046915548345085E-02 3.352643967311894E+00 + 5.148627792500017E+00 1.797354990704329E+00 5.300168109294557E+00 + 6.795420472637980E+00 3.401109828099589E+00 3.388693192228125E+00 + 8.392446965599490E+00 5.087471894453318E+00 5.027578418370794E+00 + 1.591725536388760E-02 3.494821461644179E+00 3.275222048716208E+00 + 1.792866183422736E+00 5.179939143805663E+00 5.044333947444667E+00 + 3.169840306190093E+00 6.683222220922000E+00 3.492874761319161E+00 + 5.053329087692366E+00 8.331395967456366E+00 5.007795488718866E+00 + 3.449753618731663E+00 3.421985372884037E+00 6.718077263778710E+00 + 5.020829922774893E+00 5.018474026049453E+00 8.338661213023309E+00 + 6.893283957047189E+00 6.710198204717087E+00 6.855657887766521E+00 + 8.569559878153758E+00 8.520143053114635E+00 8.385034135064702E+00 + + + 0.000000000000000E+00 6.740653075229095E+00 6.740653075229095E+00 + 6.740653075229095E+00 0.000000000000000E+00 6.740653075229095E+00 + 6.740653075229095E+00 6.740653075229095E+00 0.000000000000000E+00 + + + + PBE + + + false + false + false + + + 0.000000000000000E+00 + fixed + + + false + 3.000000000000000E+01 + 1.200000000000000E+02 + + + davidson + plain + 7.000000000000000E-01 + 5.000000000000000E-11 + 8 + 100 + 100 + false + false + false + false + 0.000000000000000E+00 + false + 20 + 20 + 4 + 16 + false + + + Monkhorst-Pack + + + none + 1.000000000000000E+02 + false + false + + + none + 0.000000000000000E+00 + 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0000000000000000000000000000000000000000..8bfe6948ee23284378ffa9335cc3204c8b3e42bd --- /dev/null +++ b/1_data_prepare/data/disp-35/scf/pw.in @@ -0,0 +1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.009382781874 -0.014075455439 0.005054571891 + C 0.124103763313 0.131833986415 0.112507919062 + C 0.978232139215 1.022107354150 0.506803844606 + C 0.117714534970 0.138626533101 0.631169101261 + C 0.009136223440 0.488240503992 -0.003132479436 + C 0.144562795752 0.641736105874 0.122081247584 + C -0.000416684574 0.503141443497 0.504983495852 + C 0.127777184792 0.618082060931 0.626967472391 + C 0.500999397211 -0.015108488398 0.017469870179 + C 0.625414690070 0.122930298338 0.143047814378 + C 0.519701622221 -0.001521154789 0.471778305070 + C 0.614618663504 0.128305713827 0.621373735819 + C 0.496265639491 0.500385158110 0.011398133543 + C 0.618360359394 0.618709865102 0.126148217155 + C 0.494949974503 0.522111400894 0.500531936497 + C 0.618309325298 0.625640488093 0.645684379470 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-35/scf/pw.out b/1_data_prepare/data/disp-35/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..b5e61972de5a05af30dbcbe42ce3de2ed6bc4a47 --- /dev/null +++ b/1_data_prepare/data/disp-35/scf/pw.out @@ -0,0 +1,547 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 9:48 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9677 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( -0.0127575 0.0204175 -0.0066364 ) + 2 C tau( 2) = ( 0.3455516 0.3346194 0.3619506 ) + 3 C tau( 3) = ( 2.1622069 2.1001580 2.8289072 ) + 4 C tau( 4) = ( 1.0886554 1.0590814 0.3625210 ) + 5 C tau( 5) = ( 0.6860463 0.0084906 0.7033969 ) + 6 C tau( 6) = ( 1.0802009 0.3770916 1.1119946 ) + 7 C tau( 7) = ( 1.4257040 0.7135652 0.7109602 ) + 8 C tau( 8) = ( 1.7607659 1.0673701 1.0548043 ) + 9 C tau( 9) = ( 0.0033395 0.7332263 0.6871535 ) + 10 C tau( 10) = ( 0.3761499 1.0867701 1.0583196 ) + 11 C tau( 11) = ( 0.6650440 1.4021644 0.7328178 ) + 12 C tau( 12) = ( 1.0602068 1.7479572 1.0506537 ) + 13 C tau( 13) = ( 0.7237709 0.7179450 1.4094771 ) + 14 C tau( 14) = ( 1.0533884 1.0528941 1.7494815 ) + 15 C tau( 15) = ( 1.4462361 1.4078240 1.4383420 ) + 16 C tau( 16) = ( 1.7979249 1.7875570 1.7592107 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -192.26769998 Ry + estimated scf accuracy < 0.89680619 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.40E-03, avg # of iterations = 1.9 + + total cpu time spent up to now is 2.0 secs + + total energy = -192.32689143 Ry + estimated scf accuracy < 0.03123955 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.88E-05, avg # of iterations = 3.1 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.33963080 Ry + estimated scf accuracy < 0.00112970 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.77E-06, avg # of iterations = 4.7 + + total cpu time spent up to now is 4.2 secs + + total energy = -192.34055241 Ry + estimated scf accuracy < 0.00029692 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.64E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 5.2 secs + + total energy = -192.34067090 Ry + estimated scf accuracy < 0.00006866 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.07E-07, avg # of iterations = 2.5 + + total cpu time spent up to now is 5.9 secs + + total energy = -192.34067722 Ry + estimated scf accuracy < 0.00000708 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.11E-08, avg # of iterations = 5.1 + + total cpu time spent up to now is 7.1 secs + + total energy = -192.34068180 Ry + estimated scf accuracy < 0.00000284 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.44E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.8 secs + + total energy = -192.34068147 Ry + estimated scf accuracy < 0.00000085 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.33E-09, avg # of iterations = 4.6 + + total cpu time spent up to now is 8.8 secs + + total energy = -192.34068187 Ry + estimated scf accuracy < 0.00000030 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.64E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.5 secs + + total energy = -192.34068185 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.16E-10, avg # of iterations = 4.6 + + total cpu time spent up to now is 10.5 secs + + total energy = -192.34068188 Ry + estimated scf accuracy < 5.1E-09 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.01E-12, avg # of iterations = 3.8 + + total cpu time spent up to now is 11.4 secs + + total energy = -192.34068189 Ry + estimated scf accuracy < 3.4E-10 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.32E-13, avg # of iterations = 5.3 + + total cpu time spent up to now is 12.7 secs + + total energy = -192.34068188 Ry + estimated scf accuracy < 1.8E-09 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 5.32E-13, avg # of iterations = 4.6 + + total cpu time spent up to now is 13.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.2574 -2.7571 -2.6831 -2.5947 -2.3300 -0.6261 -0.4490 -0.1718 + -0.0237 0.2934 0.4205 0.6895 0.8360 1.1206 1.4518 6.5744 + 6.6405 6.8993 6.9827 7.0596 7.3265 9.7869 10.0895 10.3730 + 10.4052 10.6375 10.6711 10.9854 11.4067 13.6053 13.6167 13.7149 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.5138 -5.2601 -2.9521 -2.6085 -2.4503 -1.7475 -1.4965 -1.0215 + 0.9547 1.3217 1.4822 2.7296 3.0912 3.5541 3.9609 5.1920 + 5.6160 5.8344 7.2643 7.4676 7.7442 7.9224 8.3937 8.7217 + 9.2188 9.5468 9.6314 9.9901 10.8070 11.3277 12.6230 12.7144 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.2652 -4.5482 -3.8148 -3.5736 -3.3133 -3.1696 0.5187 0.8961 + 1.1275 1.3479 2.6482 2.7466 2.8224 3.1057 5.1587 5.3213 + 5.5217 5.6445 6.2868 7.3315 7.4438 7.5726 7.8228 8.0305 + 8.3452 9.7717 10.2789 10.4483 10.7701 11.0783 11.3332 11.4587 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.3209 -5.6157 -5.4060 -3.2687 -3.1156 -1.0801 -0.6926 -0.4554 + 1.5740 1.6386 2.3628 3.7636 4.5262 4.6906 5.0503 5.2869 + 5.8544 5.9202 6.1156 6.3944 7.1820 7.3292 7.7693 8.3137 + 8.4751 8.7344 8.9138 9.5072 9.9160 10.1730 10.2558 12.2641 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.5389 -5.1486 -3.0124 -2.6396 -2.3545 -1.8488 -1.5767 -1.0368 + 0.8805 1.2828 1.6351 2.5842 3.1170 3.6933 3.9709 5.3630 + 5.6370 6.0646 7.1762 7.3422 7.6301 8.0830 8.2444 8.9162 + 9.1675 9.4951 9.6246 9.9503 10.6482 11.3284 12.6121 12.7667 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.5082 -5.2844 -3.0653 -2.4970 -2.3009 -1.6760 -1.4516 -1.2028 + 0.7211 1.1987 1.5636 2.8013 3.0926 3.4400 4.0110 5.4221 + 5.7035 5.9902 7.2212 7.5724 7.6840 8.1018 8.4193 8.7419 + 8.9325 9.3491 9.5358 10.0127 11.0788 11.2319 12.4957 12.6974 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.5050 -5.2955 -3.1114 -2.4729 -2.2915 -1.6665 -1.4873 -1.1940 + 0.8356 1.3063 1.5780 2.6748 3.1195 3.6113 3.9785 5.2360 + 5.5050 5.8131 7.3463 7.4738 7.7656 8.0039 8.2582 8.6455 + 9.2309 9.4192 9.6434 10.0410 11.1232 11.2887 12.5204 12.6327 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.2648 -4.5633 -3.8286 -3.5832 -3.3348 -3.0906 0.4861 0.8750 + 1.1334 1.4961 2.4934 2.6049 2.8544 3.2847 5.0692 5.2983 + 5.4589 5.7371 6.2000 7.2822 7.4676 7.5392 7.8447 8.0971 + 8.3663 9.9335 10.1710 10.5371 10.6993 11.1045 11.2840 11.6502 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.2682 -4.5218 -3.8908 -3.3972 -3.3659 -3.2474 0.5884 0.8941 + 1.0343 1.4538 2.3986 2.6667 2.9621 3.2195 5.1185 5.3625 + 5.4986 5.7279 6.2520 7.2199 7.4596 7.6178 7.7888 8.1429 + 8.2451 9.8035 10.0940 10.6448 10.7212 11.1699 11.2621 11.5549 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.4292 -5.5485 -5.2165 -3.5706 -3.0398 -0.8811 -0.7111 -0.5109 + 1.3794 1.5280 2.4324 3.8756 4.2553 4.7440 5.2913 5.5255 + 5.9249 5.9882 6.0459 6.5387 7.0891 7.3740 7.8237 8.0039 + 8.4935 8.8275 9.0534 9.2541 9.8566 10.2168 10.2721 12.1509 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.4183 -5.5563 -5.2376 -3.5770 -3.0075 -1.0032 -0.6419 -0.4801 + 1.5169 1.6639 2.2752 3.8426 4.1290 5.0378 5.1880 5.3458 + 5.7265 5.9484 6.1732 6.4136 7.2103 7.3482 7.8252 8.1304 + 8.3641 8.7639 8.9878 9.5172 9.7696 10.2626 10.3524 12.2575 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.3417 -5.5554 -5.4315 -3.3416 -3.0577 -1.0836 -0.6483 -0.4388 + 1.4232 1.6356 2.3580 3.8240 4.2843 4.7721 5.2375 5.3969 + 5.8057 5.9528 6.1348 6.3439 7.1409 7.3530 7.8000 8.3371 + 8.5320 8.7209 8.8964 9.5872 9.7591 10.1590 10.3276 12.2394 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.4579 -5.4665 -5.2439 -3.5500 -3.1451 -0.8068 -0.6925 -0.5580 + 1.4366 1.6932 2.3258 3.7992 4.2069 4.9831 5.1389 5.2959 + 5.8615 6.0758 6.1936 6.3159 7.2669 7.5016 7.6992 8.1393 + 8.3412 8.4947 9.1264 9.4864 9.7296 10.3035 10.3276 12.2675 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2994 -5.6800 -5.3754 -3.2802 -3.0501 -1.0913 -0.7371 -0.4400 + 1.4784 1.6414 2.3795 3.8215 4.1937 4.8162 5.3357 5.4939 + 5.6843 5.9166 6.1374 6.3462 7.0858 7.4118 7.8380 8.2878 + 8.4906 8.7598 8.9029 9.5089 9.7830 10.2493 10.2673 12.1940 + + highest occupied level (ev): 13.7149 + +! total energy = -192.34068188 Ry + estimated scf accuracy < 1.7E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.03771617 Ry + hartree contribution = 15.89340551 Ry + xc contribution = -69.47785875 Ry + ewald contribution = -203.79394481 Ry + + convergence has been achieved in 14 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.10240778 -0.09738624 0.11901804 + atom 2 type 1 force = 0.05319374 0.14185528 -0.04629797 + atom 3 type 1 force = -0.10471593 0.04842340 0.00419970 + atom 4 type 1 force = -0.12453275 -0.02849221 -0.03543154 + atom 5 type 1 force = 0.07608976 -0.04349365 0.05423744 + atom 6 type 1 force = -0.07411872 -0.03841040 -0.27070738 + atom 7 type 1 force = 0.01137863 0.01047155 0.01872467 + atom 8 type 1 force = 0.11470144 -0.03345104 0.06131269 + atom 9 type 1 force = -0.01597855 -0.12479324 0.06702827 + atom 10 type 1 force = -0.21648155 -0.15153484 0.06359185 + atom 11 type 1 force = 0.30405114 0.15244961 -0.18564316 + atom 12 type 1 force = 0.05554680 0.06968473 0.05703989 + atom 13 type 1 force = -0.04179095 0.01987508 0.02364239 + atom 14 type 1 force = 0.07415164 0.11885523 0.11734641 + atom 15 type 1 force = -0.09723252 0.03417468 -0.12678142 + atom 16 type 1 force = -0.11666996 -0.07822795 0.07872012 + The non-local contrib. to forces + atom 1 type 1 force = 0.08042005 -0.05634019 0.07992887 + atom 2 type 1 force = 0.03869355 0.09505883 -0.03061423 + atom 3 type 1 force = -0.09722467 0.05049385 0.00987460 + atom 4 type 1 force = -0.07902788 -0.02139472 -0.03698658 + atom 5 type 1 force = 0.05728206 -0.03598245 0.01654009 + atom 6 type 1 force = -0.05512157 -0.03148737 -0.18790702 + atom 7 type 1 force = 0.00626188 0.01072758 0.01843988 + atom 8 type 1 force = 0.07082337 -0.01129077 0.03248068 + atom 9 type 1 force = -0.00817638 -0.09887166 0.05413945 + atom 10 type 1 force = -0.13049033 -0.09765875 0.02545776 + atom 11 type 1 force = 0.23197207 0.10445583 -0.11851616 + atom 12 type 1 force = 0.01551413 0.07373277 0.05669331 + atom 13 type 1 force = -0.03116097 0.00412853 0.03550920 + atom 14 type 1 force = 0.07727173 0.06778890 0.07675425 + atom 15 type 1 force = -0.08468047 0.02445439 -0.10367298 + atom 16 type 1 force = -0.09283692 -0.08065442 0.06225834 + The ionic contribution to forces + atom 1 type 1 force = -0.02892650 -0.83306662 -0.09191083 + atom 2 type 1 force = 0.25149667 0.59747284 0.02598687 + atom 3 type 1 force = -0.14026398 0.42987458 0.18262533 + atom 4 type 1 force = -0.53753004 0.11871580 -0.10321744 + atom 5 type 1 force = 1.03907544 0.22788310 0.51605930 + atom 6 type 1 force = -0.39681025 -0.39780050 -1.25403185 + atom 7 type 1 force = -0.21396298 -0.64158343 -0.22202952 + atom 8 type 1 force = 0.65678030 -0.19604457 0.49133898 + atom 9 type 1 force = 0.07820105 -0.01487952 0.70185383 + atom 10 type 1 force = -0.97917168 -0.98732257 0.58631375 + atom 11 type 1 force = 0.61632102 0.30503024 -1.05680959 + atom 12 type 1 force = 0.74381099 0.10841684 -0.22067984 + atom 13 type 1 force = -0.84302602 0.01576334 -0.34136427 + atom 14 type 1 force = -0.02071777 0.76867929 0.65737998 + atom 15 type 1 force = -0.02645842 0.45961984 0.17302349 + atom 16 type 1 force = -0.19881782 0.03924135 -0.04453819 + The local contribution to forces + atom 1 type 1 force = 0.05604329 0.78461094 0.13386510 + atom 2 type 1 force = -0.23605850 -0.54382000 -0.04471783 + atom 3 type 1 force = 0.12605720 -0.42775794 -0.18648489 + atom 4 type 1 force = 0.48634372 -0.12353163 0.10411183 + atom 5 type 1 force = -1.01110797 -0.23615205 -0.47500456 + atom 6 type 1 force = 0.37377672 0.38944274 1.15700137 + atom 7 type 1 force = 0.21856642 0.63692176 0.22282612 + atom 8 type 1 force = -0.60769634 0.17139298 -0.45856855 + atom 9 type 1 force = -0.08536177 -0.01477347 -0.68351156 + atom 10 type 1 force = 0.88215107 0.92295425 -0.54011962 + atom 11 type 1 force = -0.53072887 -0.24972282 0.97728037 + atom 12 type 1 force = -0.69875560 -0.11150777 0.22034543 + atom 13 type 1 force = 0.82591676 0.00153171 0.32856997 + atom 14 type 1 force = 0.01947788 -0.71108443 -0.61196744 + atom 15 type 1 force = 0.00964354 -0.44706002 -0.19869886 + atom 16 type 1 force = 0.17190658 -0.03884275 0.06395054 + The core correction contribution to forces + atom 1 type 1 force = -0.00512826 0.00741089 -0.00286402 + atom 2 type 1 force = -0.00093885 -0.00685641 0.00304636 + atom 3 type 1 force = 0.00671428 -0.00418786 -0.00181604 + atom 4 type 1 force = 0.00568168 -0.00228073 0.00066222 + atom 5 type 1 force = -0.00916079 0.00075726 -0.00335853 + atom 6 type 1 force = 0.00403766 0.00143599 0.01423024 + atom 7 type 1 force = 0.00051380 0.00440667 -0.00051058 + atom 8 type 1 force = -0.00520718 0.00248996 -0.00393893 + atom 9 type 1 force = -0.00064211 0.00373023 -0.00545482 + atom 10 type 1 force = 0.01103049 0.01049317 -0.00806003 + atom 11 type 1 force = -0.01351158 -0.00731281 0.01240269 + atom 12 type 1 force = -0.00502341 -0.00095840 0.00067958 + atom 13 type 1 force = 0.00648066 -0.00154746 0.00092818 + atom 14 type 1 force = -0.00188049 -0.00652911 -0.00482136 + atom 15 type 1 force = 0.00426185 -0.00284085 0.00256579 + atom 16 type 1 force = 0.00307900 0.00202823 -0.00294918 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = -0.00000079 -0.00000126 -0.00000118 + atom 2 type 1 force = 0.00000088 0.00000004 0.00000075 + atom 3 type 1 force = 0.00000126 0.00000078 0.00000060 + atom 4 type 1 force = -0.00000022 -0.00000092 -0.00000167 + atom 5 type 1 force = 0.00000103 0.00000049 0.00000105 + atom 6 type 1 force = -0.00000127 -0.00000126 -0.00000022 + atom 7 type 1 force = -0.00000049 -0.00000102 -0.00000132 + atom 8 type 1 force = 0.00000130 0.00000136 0.00000041 + atom 9 type 1 force = 0.00000067 0.00000118 0.00000127 + atom 10 type 1 force = -0.00000109 -0.00000093 -0.00000010 + atom 11 type 1 force = -0.00000150 -0.00000082 -0.00000057 + atom 12 type 1 force = 0.00000071 0.00000129 0.00000131 + atom 13 type 1 force = -0.00000138 -0.00000103 -0.00000077 + atom 14 type 1 force = 0.00000030 0.00000058 0.00000088 + atom 15 type 1 force = 0.00000098 0.00000133 0.00000105 + atom 16 type 1 force = -0.00000079 -0.00000035 -0.00000149 + + Total force = 0.737491 Total SCF correction = 0.000007 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.48s WALL ( 1 calls) + electrons : 11.60s CPU 13.27s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.36s CPU 0.45s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.45s CPU 11.91s WALL ( 14 calls) + sum_band : 1.04s CPU 1.25s WALL ( 14 calls) + v_of_rho : 0.08s CPU 0.08s WALL ( 15 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 14 calls) + + Called by c_bands: + init_us_2 : 0.19s CPU 0.20s WALL ( 420 calls) + init_us_2:cp : 0.18s CPU 0.20s WALL ( 420 calls) + cegterg : 9.98s CPU 11.43s WALL ( 196 calls) + + Called by *egterg: + cdiaghg : 0.88s CPU 0.89s WALL ( 890 calls) + h_psi : 7.80s CPU 9.28s WALL ( 904 calls) + g_psi : 0.02s CPU 0.03s WALL ( 694 calls) + + Called by h_psi: + h_psi:calbec : 0.86s CPU 0.94s WALL ( 904 calls) + vloc_psi : 5.88s CPU 7.25s WALL ( 904 calls) + add_vuspsi : 1.00s CPU 1.02s WALL ( 904 calls) + + General routines + calbec : 0.92s CPU 1.00s WALL ( 960 calls) + fft : 0.04s CPU 0.05s WALL ( 160 calls) + ffts : 0.00s CPU 0.00s WALL ( 14 calls) + fftw : 6.32s CPU 7.78s WALL ( 48066 calls) + + Parallel routines + + PWSCF : 12.14s CPU 13.96s WALL + + + This run was terminated on: 13:10: 2 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-35/scf/pw2bgw.in b/1_data_prepare/data/disp-35/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-35/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-35/scf/pw2bgw.out b/1_data_prepare/data/disp-35/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..2a3bb4312caf5f7a7f4d5df76c0a31b2cb40c671 --- /dev/null +++ b/1_data_prepare/data/disp-35/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:45: 3 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 13307 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:45: 4 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/element.dat @@ -0,0 +1,16 @@ +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 +6 diff --git a/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/info.json @@ -0,0 +1 @@ +{"isspinful": false, "fermi_level": 0.0} \ No newline at end of file diff --git a/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/lat.dat @@ -0,0 +1,3 @@ +0.000000000000000000e+00 3.566999997713848014e+00 3.566999997713848014e+00 +3.566999997713848014e+00 0.000000000000000000e+00 3.566999997713848014e+00 +3.566999997713848014e+00 3.566999997713848014e+00 0.000000000000000000e+00 diff --git a/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/orbital_types.dat @@ -0,0 +1,16 @@ +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 +0 0 1 1 2 diff --git a/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/rlat.dat @@ -0,0 +1,3 @@ +-8.807380587617869017e-01 8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 -8.807380587617869017e-01 8.807380587617869017e-01 +8.807380587617869017e-01 8.807380587617869017e-01 -8.807380587617869017e-01 diff --git a/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..9b613943185ce4beeef9f90bf7e514f1c66a5136 --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +7.095099116359532276e-02 9.076658511630718573e-01 1.882362574139594846e+00 2.770650599223206001e+00 1.743165612402875375e+00 2.636271713180634801e+00 3.480020322662006116e+00 4.366846474391510746e+00 -1.380645382145610500e-01 8.132567569905074789e-01 1.846171239559583288e+00 2.789039587149222399e+00 1.790325450256393669e+00 2.717051126681138129e+00 3.619036005085699337e+00 4.378905147008149257e+00 +-3.366094347288210720e-02 9.266890835455591224e-01 1.697815704537891657e+00 2.532962991656325435e+00 -6.521813845541056878e-03 8.376933531323935700e-01 1.696633988603527765e+00 2.728554998326887304e+00 1.729294826708094091e+00 2.638097657326236689e+00 3.546876886842523113e+00 4.597861970156654543e+00 1.718838741165257478e+00 2.708721855937335388e+00 3.446753573652299174e+00 4.428032295405923691e+00 +-2.083371083971861659e-01 9.240935798069473961e-01 5.441728840155699021e-02 9.173221454859635804e-01 1.811314117522558442e+00 2.677982191682584112e+00 1.837849861459603940e+00 2.712257301693050682e+00 1.879028751039827805e+00 2.712214869724044242e+00 1.735699183310090765e+00 2.753558642295415027e+00 3.500564445230405219e+00 4.570877884507418720e+00 3.651155807079748961e+00 4.478766013629184251e+00 diff --git a/1_data_prepare/data/disp-48/reconstruction/calc.py b/1_data_prepare/data/disp-48/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/calc.py @@ -0,0 +1,11 @@ +from HPRO import PW2AOkernel + +kernel = PW2AOkernel( + lcao_interface='siesta', + lcaodata_root='../../../../aobasis', + hrdata_interface='qe-bgw', + vscdir='../scf/VSC', + upfdir='../../../../pseudos', + ecutwfn=30 +) +kernel.run_pw2ao_rs('./aohamiltonian') diff --git a/1_data_prepare/data/disp-48/reconstruction/hpro.log b/1_data_prepare/data/disp-48/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..8f1977e14d83bffe4a397b7c68ffbcc333418566 --- /dev/null +++ b/1_data_prepare/data/disp-48/reconstruction/hpro.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 3.5670000 3.5670000) +b = ( 3.5670000 0.0000000 3.5670000) +c = ( 3.5670000 3.5670000 0.0000000) +Atomic species and numbers in unit cell: C: 16. + +Atomic orbital basis: +Format: siesta +Element C: +Orbital 1: l = 0, cutoff = 4.493 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 4.502 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 5.468 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 5.479 a.u., norm = 1.000 +Orbital 5: l = 2, cutoff = 5.446 a.u., norm = 1.000 + +Real space grid dimensions: ( 48 48 48) + +Pseudopotential projectors: +Format: qe +Element C: +Orbital 1: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 2: l = 0, cutoff = 1.310 a.u., norm = 1.000 +Orbital 3: l = 1, cutoff = 1.310 a.u., norm = 1.000 +Orbital 4: l = 1, cutoff = 1.310 a.u., norm = 1.000 + +IO done, total wall time = 0:00:00 + +=============================================== +Reconstructing PW Hamiltonian to AOs in real space +=============================================== + +Calculating overlap + +Writing overlap matrices to disk + +Constructing Hamiltonian operator with 1200 blocks + 10%|████ | 120/1200 [00:16<02:25, 7.43it/s] + 20%|████████ | 240/1200 [00:30<01:59, 8.05it/s] + 30%|████████████ | 360/1200 [00:41<01:33, 8.95it/s] + 40%|████████████████ | 480/1200 [00:58<01:28, 8.18it/s] + 50%|████████████████████ | 600/1200 [01:15<01:16, 7.81it/s] + 60%|████████████████████████ | 720/1200 [01:28<00:58, 8.19it/s] + 70%|████████████████████████████ | 840/1200 [01:43<00:44, 8.17it/s] + 80%|████████████████████████████████ | 960/1200 [02:02<00:32, 7.34it/s] + 90%|████████████████████████████████████ | 1080/1200 [02:18<00:16, 7.42it/s] +100%|████████████████████████████████████████| 1200/1200 [02:36<00:00, 7.66it/s] +Done, elapsed time: 156.7s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-48/scf/diamond.save/C.upf b/1_data_prepare/data/disp-48/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-48/scf/diamond.save/C.upf @@ -0,0 +1,3287 @@ + + + +This pseudopotential file has been produced using the code +ONCVPSP (Optimized Norm-Conservinng Vanderbilt PSeudopotential) +scalar-relativistic version 3.3.0 08/16/2017 by D. R. Hamann +The code is available through a link at URL www.mat-simresearch.com. +Documentation with the package provides a full discription of the +input data below. + + +While it is not required under the terms of the GNU GPL, it is +suggested that you cite D. R. Hamann, Phys. Rev. B 88, 085117 (2013) +in any publication using these pseudopotentials. + + +# ATOM AND REFERENCE CONFIGURATION +# atsym z nc nv iexc psfile +C 6.00 1 2 4 upf +# +# n l f energy (Ha) +1 0 2.00 +2 0 2.00 +2 1 2.00 +# +# PSEUDOPOTENTIAL AND OPTIMIZATION +# lmax +1 +# +# l, rc, ep, ncon, nbas, qcut +0 1.20000 -0.50533 4 7 9.00000 +1 1.25000 -0.19424 4 8 9.40000 +# +# LOCAL POTENTIAL +# lloc, lpopt, rc(5), dvloc0 +4 5 1.20000 0.00000 +# +# VANDERBILT-KLEINMAN-BYLANDER PROJECTORs +# l, nproj, debl +0 2 2.00000 +1 2 1.50000 +# +# MODEL CORE CHARGE +# icmod, fcfact, rcfact +3 4.00000 1.55000 +# +# LOG DERIVATIVE ANALYSIS +# epsh1, epsh2, depsh +-12.00 12.00 0.02 +# +# OUTPUT GRID +# rlmax, drl +6.00 0.01 +# +# TEST CONFIGURATIONS +# ncnf +0 +# nvcnf +# n l f + + + + + + + + +0.0000 0.0100 0.0200 0.0300 0.0400 0.0500 0.0600 0.0700 +0.0800 0.0900 0.1000 0.1100 0.1200 0.1300 0.1400 0.1500 +0.1600 0.1700 0.1800 0.1900 0.2000 0.2100 0.2200 0.2300 +0.2400 0.2500 0.2600 0.2700 0.2800 0.2900 0.3000 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+1,47 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 16 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 1.41421356 1.41421356 + 1.41421356 0.00000000 1.41421356 + 1.41421356 1.41421356 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C -0.043867261457 -0.014539553382 0.034430495689 + C 0.132200282141 0.126867164004 0.127594807329 + C 0.981759240078 1.033496517824 0.494219370975 + C 0.095266966408 0.161902124165 0.614843208327 + C 0.008638448460 0.499159173823 -0.010466823523 + C 0.123269390552 0.627496573395 0.111575956706 + C 0.007634360448 0.507602494791 0.468012959342 + C 0.150541887625 0.609833022224 0.614402042870 + C 0.525145517012 0.001635742378 -0.040341808625 + C 0.635976418975 0.124386595172 0.103608010242 + C 0.481693977123 0.004905177467 0.512664556411 + C 0.639526356634 0.132427286220 0.649473355478 + C 0.480666910336 0.500708039895 0.001205459237 + C 0.639549848148 0.641884939471 0.119833907858 + C 0.487646955127 0.535945926684 0.478642244722 + C 0.634692061246 0.620919381563 0.606696303835 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-48/scf/pw.out b/1_data_prepare/data/disp-48/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..c45183e6db007d703f8221f1a961d7f8deae4f0d --- /dev/null +++ b/1_data_prepare/data/disp-48/scf/pw.out @@ -0,0 +1,556 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13:13: 1 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + 9180 MiB available memory on the printing compute node when the environment starts + + Waiting for input... + Reading input from standard input + + Current dimensions of program PWSCF are: + Max number of different atomic species (ntypx) = 10 + Max number of k-points (npk) = 40000 + Max angular momentum in pseudopotentials (lmaxx) = 4 + + R & G space division: proc/nbgrp/npool/nimage = 8 + Subspace diagonalization in iterative solution of the eigenvalue problem: + a serial algorithm will be used + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 4.7664 a.u. + unit-cell volume = 612.5421 (a.u.)^3 + number of atoms/cell = 16 + number of atomic types = 1 + number of electrons = 64.00 + number of Kohn-Sham states= 32 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + scf convergence threshold = 1.0E-10 + mixing beta = 0.7000 + number of iterations used = 8 plain mixing + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 4.766362 celldm(2)= 0.000000 celldm(3)= 0.000000 + celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 + + crystal axes: (cart. coord. in units of alat) + a(1) = ( 0.000000 1.414214 1.414214 ) + a(2) = ( 1.414214 0.000000 1.414214 ) + a(3) = ( 1.414214 1.414214 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -0.353553 0.353553 0.353553 ) + b(2) = ( 0.353553 -0.353553 0.353553 ) + b(3) = ( 0.353553 0.353553 -0.353553 ) + + + PseudoPot. # 1 for C read from file: + ../../../../pseudos/C.upf + MD5 check sum: 34a24e64c0a39f27c6c36b90a16ac686 + Pseudo is Norm-conserving + core correction, Zval = 4.0 + Generated using ONCVPSP code by D. R. Hamann + Using radial grid of 1248 points, 4 beta functions with: + l(1) = 0 + l(2) = 0 + l(3) = 1 + l(4) = 1 + + atomic species valence mass pseudopotential + C 4.00 12.01100 C ( 1.00) + + No symmetry found + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0281300 -0.0133456 -0.0825997 ) + 2 C tau( 2) = ( 0.3598636 0.3674057 0.3663767 ) + 3 C tau( 3) = ( 2.1605165 2.0873490 2.8500020 ) + 4 C tau( 4) = ( 1.0984838 1.0042474 0.3636920 ) + 5 C tau( 5) = ( 0.6911153 -0.0025857 0.7181343 ) + 6 C tau( 6) = ( 1.0452064 0.3321215 1.0617434 ) + 7 C tau( 7) = ( 1.3797286 0.6726669 0.7286549 ) + 8 C tau( 8) = ( 1.7313298 1.0817941 1.0753325 ) + 9 C tau( 9) = ( -0.0547386 0.6856160 0.7449812 ) + 10 C tau( 10) = ( 0.3224331 1.0459303 1.0753157 ) + 11 C tau( 11) = ( 0.7319541 1.4062353 0.6881551 ) + 12 C tau( 12) = ( 1.1057745 1.8229209 1.0917073 ) + 13 C tau( 13) = ( 0.7098129 0.6814704 1.3878738 ) + 14 C tau( 14) = ( 1.0772331 1.0739308 1.8122225 ) + 15 C tau( 15) = ( 1.4348443 1.3665393 1.4475789 ) + 16 C tau( 16) = ( 1.7361107 1.7555883 1.7757027 ) + + number of k points= 14 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741 + k( 2) = ( 0.1178511 0.1178511 -0.1178511), wk = 0.1481481 + k( 3) = ( 0.2357023 0.0000000 0.0000000), wk = 0.1481481 + k( 4) = ( -0.0000000 -0.2357023 0.2357023), wk = 0.1481481 + k( 5) = ( -0.1178511 -0.1178511 -0.1178511), wk = 0.1481481 + k( 6) = ( -0.1178511 0.1178511 0.1178511), wk = 0.1481481 + k( 7) = ( 0.1178511 -0.1178511 0.1178511), wk = 0.1481481 + k( 8) = ( 0.0000000 0.2357023 0.0000000), wk = 0.1481481 + k( 9) = ( 0.0000000 0.0000000 0.2357023), wk = 0.1481481 + k( 10) = ( 0.0000000 0.2357023 0.2357023), wk = 0.1481481 + k( 11) = ( -0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 12) = ( 0.2357023 0.0000000 -0.2357023), wk = 0.1481481 + k( 13) = ( 0.2357023 0.2357023 0.0000000), wk = 0.1481481 + k( 14) = ( -0.2357023 0.2357023 0.0000000), wk = 0.1481481 + + Dense grid: 38517 G-vectors FFT dimensions: ( 48, 48, 48) + + Estimated max dynamical RAM per process > 10.30 MB + + Estimated total dynamical RAM > 82.36 MB + + Initial potential from superposition of free atoms + + starting charge 63.9993, renormalised to 64.0000 + Starting wfcs are 64 randomized atomic wfcs + + total cpu time spent up to now is 0.5 secs + + Self-consistent Calculation + + iteration # 1 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-02, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.4 secs + + total energy = -191.95790932 Ry + estimated scf accuracy < 0.97492149 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.52E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 2.1 secs + + total energy = -192.04073712 Ry + estimated scf accuracy < 0.05961633 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.32E-05, avg # of iterations = 2.4 + + total cpu time spent up to now is 3.0 secs + + total energy = -192.05737512 Ry + estimated scf accuracy < 0.01010239 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.58E-05, avg # of iterations = 2.2 + + total cpu time spent up to now is 3.8 secs + + total energy = -192.06012072 Ry + estimated scf accuracy < 0.00023830 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.72E-07, avg # of iterations = 6.6 + + total cpu time spent up to now is 5.2 secs + + total energy = -192.06033902 Ry + estimated scf accuracy < 0.00028150 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.72E-07, avg # of iterations = 3.4 + + total cpu time spent up to now is 6.1 secs + + total energy = -192.06040028 Ry + estimated scf accuracy < 0.00000613 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.58E-09, avg # of iterations = 5.9 + + total cpu time spent up to now is 7.4 secs + + total energy = -192.06040354 Ry + estimated scf accuracy < 0.00000874 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.58E-09, avg # of iterations = 2.1 + + total cpu time spent up to now is 8.2 secs + + total energy = -192.06040390 Ry + estimated scf accuracy < 0.00000120 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.88E-09, avg # of iterations = 5.1 + + total cpu time spent up to now is 9.2 secs + + total energy = -192.06040447 Ry + estimated scf accuracy < 0.00000025 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.87E-10, avg # of iterations = 2.0 + + total cpu time spent up to now is 9.9 secs + + total energy = -192.06040446 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.15E-10, avg # of iterations = 4.9 + + total cpu time spent up to now is 11.0 secs + + total energy = -192.06040448 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.57E-11, avg # of iterations = 2.3 + + total cpu time spent up to now is 11.7 secs + + total energy = -192.06040448 Ry + estimated scf accuracy < 2.7E-09 Ry + + iteration # 13 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.16E-12, avg # of iterations = 4.8 + + total cpu time spent up to now is 12.7 secs + + total energy = -192.06040449 Ry + estimated scf accuracy < 5.6E-10 Ry + + iteration # 14 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.76E-13, avg # of iterations = 2.1 + + total cpu time spent up to now is 13.3 secs + + total energy = -192.06040449 Ry + estimated scf accuracy < 1.6E-10 Ry + + iteration # 15 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.48E-13, avg # of iterations = 4.8 + + total cpu time spent up to now is 14.4 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.4249 -3.6071 -2.9762 -2.6436 -2.1222 -0.9324 -0.7371 -0.3305 + -0.2240 0.1147 0.5433 0.6598 0.7816 1.5057 1.7190 6.2337 + 6.4436 6.8489 7.0712 7.2003 7.2843 8.8258 9.3255 10.1854 + 10.4446 10.8358 11.1899 11.3593 11.4779 13.0412 14.0325 14.6211 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.6901 -5.5657 -3.4024 -2.7655 -2.2942 -2.1205 -1.5841 -0.7606 + 0.4988 1.3202 1.6078 2.3875 2.8204 3.6981 4.1625 4.8320 + 5.3936 5.8555 6.9502 7.3270 7.5836 7.8983 8.0888 8.6463 + 9.1630 9.8310 9.9358 10.3565 10.5725 11.5858 12.4393 13.3475 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.4949 -4.6991 -4.2124 -3.7986 -3.4899 -3.0116 0.2941 0.5450 + 1.1165 1.3565 2.2354 2.6455 2.9943 3.2920 4.9196 5.1393 + 5.4870 5.6426 6.0983 6.7418 7.2306 7.6197 7.7918 8.0706 + 8.6080 9.3786 10.2813 10.4828 10.9164 11.1321 11.8299 12.1486 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.4782 -6.2631 -5.1460 -3.5890 -3.0064 -1.6097 -0.9170 -0.0102 + 0.8555 1.8950 2.3253 3.6484 4.1144 4.4000 4.6122 5.4153 + 5.5872 5.9050 6.2954 6.6626 6.9580 7.3313 7.5495 8.0755 + 8.4137 8.7652 8.8793 9.6749 10.0790 10.3752 11.0082 12.3276 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.7502 -5.3159 -3.3845 -2.8906 -2.5632 -1.9850 -1.4595 -1.0169 + 0.5818 1.1171 1.5453 2.1062 3.0825 3.5251 4.1798 5.4065 + 5.8963 6.2895 6.8126 7.2278 7.3845 8.0304 8.5154 8.7838 + 9.0800 9.4008 9.6320 10.2830 10.4162 11.0961 12.7880 13.3199 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.7053 -5.5221 -3.1670 -2.9204 -2.6032 -1.9635 -1.6325 -1.0387 + 0.9665 1.2593 1.6159 2.9226 3.1531 3.4137 4.0682 4.8253 + 5.0914 5.4924 7.0302 7.3269 7.6815 7.8487 7.9899 8.2860 + 8.7924 9.6119 9.8516 10.4191 11.3531 11.5512 12.7208 13.2913 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.6907 -5.5904 -3.1621 -2.7094 -2.5648 -2.1263 -1.4090 -0.9924 + 0.4957 1.0698 1.6882 2.2936 3.1040 3.4420 4.1470 5.1402 + 5.7539 5.9225 7.0464 7.3426 7.5165 7.8873 8.0301 8.6310 + 9.2053 9.5997 9.7657 10.2179 10.6097 11.7457 12.2361 13.3547 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.4573 -4.9876 -4.3027 -3.5346 -3.3249 -2.9698 0.3224 0.5931 + 0.8922 1.3668 1.8170 2.7221 3.2024 3.4321 4.9017 5.1789 + 5.4335 5.6425 6.1822 6.7575 7.2106 7.6224 7.7231 8.3227 + 8.7105 9.2854 9.9287 10.4184 10.7549 11.4070 11.7495 12.1796 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.4645 -4.9146 -4.3721 -3.7560 -3.1112 -2.8763 -0.0863 0.6951 + 1.2192 1.4319 1.8083 2.5735 3.1063 3.5140 4.7239 5.0198 + 5.5075 5.8837 6.1523 6.6932 7.2249 7.6397 7.7176 8.2525 + 8.6238 9.6637 10.1511 10.3718 10.8442 11.1050 11.8292 12.1362 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.7989 -5.7984 -5.0318 -3.6801 -3.4899 -1.1087 -0.7830 -0.5741 + 1.3526 1.6237 2.2051 3.7658 4.1814 4.6433 4.9984 5.1317 + 5.5206 5.8651 6.2552 6.4453 6.9125 7.1879 7.5917 8.0977 + 8.4584 8.8537 9.1203 9.3708 9.7965 10.5215 10.8784 12.6089 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.7321 -5.8160 -5.2429 -3.7074 -3.1818 -1.1902 -0.7702 -0.3434 + 0.9301 1.3947 2.4693 3.2077 4.1663 4.5653 5.1586 5.5369 + 5.7448 5.9312 6.3990 6.5731 6.8273 7.2434 7.8400 8.0917 + 8.4618 8.7950 9.1523 9.4331 9.7288 10.3605 10.7750 12.2558 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.5855 -5.9555 -5.4496 -3.4194 -3.1904 -1.3650 -0.8819 -0.3141 + 1.3640 1.8910 2.0232 3.5490 4.4136 4.5320 4.9648 5.1848 + 5.4725 5.5688 6.1265 6.3412 6.9989 7.2686 7.6660 7.8800 + 8.4737 8.8153 9.2686 9.5636 9.9312 10.3705 10.7257 12.9052 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.7402 -5.8166 -5.1786 -3.9781 -2.8921 -1.3767 -0.6664 -0.4176 + 1.1815 1.5645 2.2314 3.2581 3.9298 4.7542 5.0766 5.2676 + 5.6538 6.0171 6.3356 6.5586 7.1135 7.4189 7.6274 7.8611 + 8.2581 8.7855 9.4347 9.5895 9.7359 10.6150 10.7932 12.1804 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.5785 -6.0462 -5.3267 -3.5539 -3.0349 -1.3591 -1.0002 -0.2764 + 1.2689 1.8804 2.0436 3.5568 4.2624 4.7920 4.9102 5.1506 + 5.4844 5.7496 5.9689 6.4365 6.8485 7.4203 7.7656 8.0580 + 8.3883 8.8616 9.1002 9.4948 9.9884 10.3553 10.7417 12.7871 + + highest occupied level (ev): 14.6211 + +! total energy = -192.06040449 Ry + estimated scf accuracy < 5.8E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 63.03908919 Ry + hartree contribution = 16.81087616 Ry + xc contribution = -69.58107644 Ry + ewald contribution = -202.32929339 Ry + + convergence has been achieved in 15 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.13670271 0.10452304 0.41361596 + atom 2 type 1 force = -0.03095288 -0.10521645 -0.06551055 + atom 3 type 1 force = -0.14183689 0.14975340 0.02930947 + atom 4 type 1 force = -0.14084633 0.21451179 -0.05259069 + atom 5 type 1 force = -0.04295991 -0.00785269 -0.02027901 + atom 6 type 1 force = -0.00038682 -0.00265373 -0.00546379 + atom 7 type 1 force = 0.16037022 0.06973087 -0.03316299 + atom 8 type 1 force = 0.16430146 -0.20118382 -0.05261707 + atom 9 type 1 force = 0.35059856 0.22385079 -0.26571937 + atom 10 type 1 force = 0.28842298 -0.08520092 -0.20371986 + atom 11 type 1 force = -0.04940608 -0.01314686 0.05590702 + atom 12 type 1 force = -0.28983737 -0.46635780 0.09533352 + atom 13 type 1 force = -0.09714477 0.08039493 0.18333805 + atom 14 type 1 force = -0.15529978 -0.12572521 -0.11846308 + atom 15 type 1 force = -0.09262495 0.20713995 0.01810976 + atom 16 type 1 force = 0.21430526 -0.04256728 0.02191262 + The non-local contrib. to forces + atom 1 type 1 force = -0.13396647 0.04038548 0.31183641 + atom 2 type 1 force = 0.00177717 -0.08626459 -0.03476287 + atom 3 type 1 force = -0.07421628 0.09053205 0.01367194 + atom 4 type 1 force = -0.13042172 0.12685757 -0.00825663 + atom 5 type 1 force = 0.00911926 -0.01996578 0.00817943 + atom 6 type 1 force = 0.04050636 0.02173453 -0.01676170 + atom 7 type 1 force = 0.13970388 0.05706332 -0.05820694 + atom 8 type 1 force = 0.10731825 -0.12288764 -0.02103098 + atom 9 type 1 force = 0.27594996 0.14925497 -0.15027102 + atom 10 type 1 force = 0.16497270 -0.02932339 -0.10005405 + atom 11 type 1 force = -0.06748794 -0.02628895 0.04121297 + atom 12 type 1 force = -0.19952322 -0.29464073 0.00609126 + atom 13 type 1 force = -0.07464352 0.03202204 0.10560020 + atom 14 type 1 force = -0.09963040 -0.09604315 -0.09251480 + atom 15 type 1 force = -0.10159546 0.17963981 -0.00512466 + atom 16 type 1 force = 0.14062469 -0.04344391 0.01176978 + The ionic contribution to forces + atom 1 type 1 force = -0.13377697 1.21463012 1.85828382 + atom 2 type 1 force = -1.10622033 -0.17359094 -0.39981825 + atom 3 type 1 force = -1.64026519 0.38500456 -0.38039472 + atom 4 type 1 force = 0.16022574 1.87744164 -0.08198078 + atom 5 type 1 force = -0.89954617 -0.64266912 -0.42724238 + atom 6 type 1 force = -0.20080731 0.02333098 0.96743978 + atom 7 type 1 force = 1.15958806 0.51384126 0.75316665 + atom 8 type 1 force = 0.49533464 -1.05857707 -0.57631721 + atom 9 type 1 force = 0.73516124 -0.22384379 -1.95655314 + atom 10 type 1 force = 1.87103923 -0.26452848 -0.57474312 + atom 11 type 1 force = 0.58434298 0.25291870 0.30492560 + atom 12 type 1 force = -0.93956345 -2.29338896 0.20700438 + atom 13 type 1 force = 0.34091584 0.66333700 1.05943976 + atom 14 type 1 force = -0.99203849 -0.60591214 -0.85662333 + atom 15 type 1 force = -0.62187316 -0.22506861 -0.29038303 + atom 16 type 1 force = 1.18748334 0.55707485 0.39379596 + The local contribution to forces + atom 1 type 1 force = 0.12140971 -1.14114284 -1.73470243 + atom 2 type 1 force = 1.06757666 0.15165088 0.36749564 + atom 3 type 1 force = 1.56174619 -0.31917524 0.39478189 + atom 4 type 1 force = -0.17372604 -1.77643117 0.03395559 + atom 5 type 1 force = 0.84549424 0.65173015 0.39825849 + atom 6 type 1 force = 0.16025656 -0.04880952 -0.95452509 + atom 7 type 1 force = -1.12773808 -0.49920031 -0.72554427 + atom 8 type 1 force = -0.42983725 0.96895749 0.53942021 + atom 9 type 1 force = -0.64223389 0.30698620 1.82351222 + atom 10 type 1 force = -1.73216791 0.20062526 0.46082363 + atom 11 type 1 force = -0.56701672 -0.24019212 -0.28639128 + atom 12 type 1 force = 0.83887258 2.09599357 -0.11069811 + atom 13 type 1 force = -0.36590672 -0.61057468 -0.97305889 + atom 14 type 1 force = 0.92860828 0.57103742 0.82488864 + atom 15 type 1 force = 0.62150772 0.26196633 0.31319597 + atom 16 type 1 force = -1.10583904 -0.55403421 -0.38232697 + The core correction contribution to forces + atom 1 type 1 force = 0.00963052 -0.00935352 -0.02180401 + atom 2 type 1 force = 0.00591502 0.00298790 0.00157507 + atom 3 type 1 force = 0.01090351 -0.00660829 0.00124878 + atom 4 type 1 force = 0.00307793 -0.01335990 0.00368714 + atom 5 type 1 force = 0.00197562 0.00305140 0.00052547 + atom 6 type 1 force = -0.00034131 0.00108733 -0.00161930 + atom 7 type 1 force = -0.01118368 -0.00197563 -0.00258212 + atom 8 type 1 force = -0.00851180 0.01132297 0.00530964 + atom 9 type 1 force = -0.01828018 -0.00854480 0.01759758 + atom 10 type 1 force = -0.01542611 0.00802455 0.01025485 + atom 11 type 1 force = 0.00075438 0.00041610 -0.00383985 + atom 12 type 1 force = 0.01037817 0.02568292 -0.00706132 + atom 13 type 1 force = 0.00248638 -0.00438929 -0.00864289 + atom 14 type 1 force = 0.00776063 0.00519403 0.00579019 + atom 15 type 1 force = 0.00933474 -0.00939332 0.00042344 + atom 16 type 1 force = -0.00796775 -0.00216160 -0.00132659 + The Hubbard contrib. to forces + atom 1 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 2 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 3 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 4 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 5 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 6 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 7 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 8 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 9 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 10 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 11 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 12 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 13 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 14 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 15 type 1 force = 0.00000000 0.00000000 0.00000000 + atom 16 type 1 force = 0.00000000 0.00000000 0.00000000 + The SCF correction term to forces + atom 1 type 1 force = 0.00000046 0.00000380 0.00000217 + atom 2 type 1 force = -0.00000144 0.00000032 -0.00000015 + atom 3 type 1 force = -0.00000514 0.00000033 0.00000157 + atom 4 type 1 force = -0.00000228 0.00000365 0.00000398 + atom 5 type 1 force = -0.00000290 0.00000066 -0.00000003 + atom 6 type 1 force = -0.00000115 0.00000295 0.00000251 + atom 7 type 1 force = 0.00000000 0.00000223 0.00000369 + atom 8 type 1 force = -0.00000241 0.00000043 0.00000127 + atom 9 type 1 force = 0.00000141 -0.00000178 -0.00000502 + atom 10 type 1 force = 0.00000504 0.00000114 -0.00000117 + atom 11 type 1 force = 0.00000120 -0.00000060 -0.00000043 + atom 12 type 1 force = -0.00000148 -0.00000460 -0.00000269 + atom 13 type 1 force = 0.00000321 -0.00000013 -0.00000014 + atom 14 type 1 force = 0.00000017 -0.00000137 -0.00000377 + atom 15 type 1 force = 0.00000117 -0.00000426 -0.00000196 + atom 16 type 1 force = 0.00000399 -0.00000242 0.00000045 + + Total force = 1.152701 Total SCF correction = 0.000017 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.41s CPU 0.49s WALL ( 1 calls) + electrons : 12.16s CPU 13.86s WALL ( 1 calls) + forces : 0.12s CPU 0.12s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.38s CPU 0.46s WALL ( 1 calls) + potinit : 0.01s CPU 0.01s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.02s WALL ( 1 calls) + + Called by electrons: + c_bands : 10.94s CPU 12.40s WALL ( 15 calls) + sum_band : 1.12s CPU 1.35s WALL ( 15 calls) + v_of_rho : 0.08s CPU 0.09s WALL ( 16 calls) + mix_rho : 0.02s CPU 0.02s WALL ( 15 calls) + + Called by c_bands: + init_us_2 : 0.19s CPU 0.21s WALL ( 448 calls) + init_us_2:cp : 0.18s CPU 0.20s WALL ( 448 calls) + cegterg : 10.45s CPU 11.90s WALL ( 210 calls) + + Called by *egterg: + cdiaghg : 0.93s CPU 0.95s WALL ( 946 calls) + h_psi : 8.23s CPU 9.70s WALL ( 960 calls) + g_psi : 0.03s CPU 0.03s WALL ( 736 calls) + + Called by h_psi: + h_psi:calbec : 0.90s CPU 0.99s WALL ( 960 calls) + vloc_psi : 6.21s CPU 7.57s WALL ( 960 calls) + add_vuspsi : 1.06s CPU 1.07s WALL ( 960 calls) + + General routines + calbec : 0.96s CPU 1.05s WALL ( 1016 calls) + fft : 0.04s CPU 0.05s WALL ( 170 calls) + ffts : 0.00s CPU 0.00s WALL ( 15 calls) + fftw : 6.70s CPU 8.17s WALL ( 50234 calls) + + Parallel routines + + PWSCF : 12.74s CPU 14.58s WALL + + + This run was terminated on: 13:13:16 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-48/scf/pw2bgw.in b/1_data_prepare/data/disp-48/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-48/scf/pw2bgw.in @@ -0,0 +1,14 @@ +&input_pw2bgw + prefix = 'diamond' + real_or_complex = 2 + wfng_flag = .false. + wfng_file = 'WFN' + rhog_flag = .false. + rhog_file = 'RHO' + vxcg_flag = .false. + vxcg_file = 'VXC' + vscg_flag = .true. + vscg_file = 'VSC' + vkbg_flag = .false. + vkbg_file = 'VKB' +/ diff --git a/1_data_prepare/data/disp-48/scf/pw2bgw.out b/1_data_prepare/data/disp-48/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..635ebfc383b935eee8af545edabdab2fb5a760cb --- /dev/null +++ b/1_data_prepare/data/disp-48/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:47:15 + + This program is part of the open-source Quantum ESPRESSO suite + for quantum simulation of materials; please cite + "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); + "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); + "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); + URL http://www.quantum-espresso.org", + in publications or presentations arising from this work. More details at + http://www.quantum-espresso.org/quote + + Parallel version (MPI), running on 8 processors + + MPI processes distributed on 1 nodes + R & G space division: proc/nbgrp/npool/nimage = 8 + 12903 MiB available memory on the printing compute node when the environment starts + + + Reading xml data from directory: + + ./diamond.save/ + + IMPORTANT: XC functional enforced from input : + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + Any further DFT definition will be discarded + Please, verify this is what you really want + + + Parallelization info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Min 188 188 52 4813 4813 719 + Max 189 189 53 4816 4816 723 + Sum 1507 1507 421 38517 38517 5769 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.06s CPU 0.08s WALL + + + This run was terminated on: 11:47:15 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=