diff --git a/.gitattributes b/.gitattributes index 5c54ce35186d99eab689245319f418bf9d8352cf..4b28baff72994f083dca16f4750d16a89d630f82 100644 --- a/.gitattributes +++ b/.gitattributes @@ -202,3 +202,7 @@ aobasis/siesta.DM filter=lfs diff=lfs merge=lfs -text 1_data_prepare/data/disp-06/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text 1_data_prepare/data/disp-10/scf/VSC filter=lfs diff=lfs merge=lfs -text 1_data_prepare/data/disp-10/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-12/scf/VSC filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-12/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-27/scf/VSC filter=lfs diff=lfs merge=lfs -text +1_data_prepare/data/disp-27/scf/diamond.save/charge-density.dat filter=lfs diff=lfs merge=lfs -text diff --git 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--- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__init__.py @@ -0,0 +1 @@ +from .representations import SphericalHarmonics \ No newline at end of file diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..85b8b320b50491e14fcbd20f4eb35fdbf5322de0 Binary files /dev/null and b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/__init__.cpython-312.pyc differ diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..65eb06a0ba835a1c179fc9fcad5c3e58fc65a790 Binary files /dev/null and b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/__pycache__/representations.cpython-312.pyc differ diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt new file mode 100644 index 0000000000000000000000000000000000000000..b1f1e8fbd2324c47b884577aa1e77d2b935bf6e8 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/license.txt @@ -0,0 +1,24 @@ +The code in this folder was obtained from "https://github.com/mariogeiger/se3cnn/", which has the following license: + + +MIT License + +Copyright (c) 2019 Mario Geiger + +Permission is hereby granted, free of charge, to any person obtaining a copy +of this software and associated documentation files (the "Software"), to deal +in the Software without restriction, including without limitation the rights +to use, copy, modify, merge, publish, distribute, sublicense, and/or sell +copies of the Software, and to permit persons to whom the Software is +furnished to do so, subject to the following conditions: + +The above copyright notice and this permission notice shall be included in all +copies or substantial portions of the Software. + +THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR +IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, +FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE +AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER +LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, +OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE +SOFTWARE. \ No newline at end of file diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py new file mode 100644 index 0000000000000000000000000000000000000000..64952e1bda4e3cd9684a7e982b631958d9afaa64 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/from_se3_transformer/representations.py @@ -0,0 +1,204 @@ +import torch +import numpy as np + + +def semifactorial(x): + """Compute the semifactorial function x!!. + + x!! = x * (x-2) * (x-4) *... + + Args: + x: positive int + Returns: + float for x!! + """ + y = 1. + for n in range(x, 1, -2): + y *= n + return y + + +def pochhammer(x, k): + """Compute the pochhammer symbol (x)_k. + + (x)_k = x * (x+1) * (x+2) *...* (x+k-1) + + Args: + x: positive int + Returns: + float for (x)_k + """ + xf = float(x) + for n in range(x+1, x+k): + xf *= n + return xf + +def lpmv(l, m, x): + """Associated Legendre function including Condon-Shortley phase. + + Args: + m: int order + l: int degree + x: float argument tensor + Returns: + tensor of x-shape + """ + m_abs = abs(m) + if m_abs > l: + return torch.zeros_like(x) + + # Compute P_m^m + yold = ((-1)**m_abs * semifactorial(2*m_abs-1)) * torch.pow(1-x*x, m_abs/2) + + # Compute P_{m+1}^m + if m_abs != l: + y = x * (2*m_abs+1) * yold + else: + y = yold + + # Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m + for i in range(m_abs+2, l+1): + tmp = y + # Inplace speedup + y = ((2*i-1) / (i-m_abs)) * x * y + y -= ((i+m_abs-1)/(i-m_abs)) * yold + yold = tmp + + if m < 0: + y *= ((-1)**m / pochhammer(l+m+1, -2*m)) + + return y + +def tesseral_harmonics(l, m, theta=0., phi=0.): + """Tesseral spherical harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + m: int for order, where -l <= m < l + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape theta + """ + assert abs(m) <= l, "absolute value of order m must be <= degree l" + + N = np.sqrt((2*l+1) / (4*np.pi)) + leg = lpmv(l, abs(m), torch.cos(theta)) + if m == 0: + return N*leg + elif m > 0: + Y = torch.cos(m*phi) * leg + else: + Y = torch.sin(abs(m)*phi) * leg + N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m))) + Y *= N + return Y + +class SphericalHarmonics(object): + def __init__(self): + self.leg = {} + + def clear(self): + self.leg = {} + + def negative_lpmv(self, l, m, y): + """Compute negative order coefficients""" + if m < 0: + y *= ((-1)**m / pochhammer(l+m+1, -2*m)) + return y + + def lpmv(self, l, m, x): + """Associated Legendre function including Condon-Shortley phase. + + Args: + m: int order + l: int degree + x: float argument tensor + Returns: + tensor of x-shape + """ + # Check memoized versions + m_abs = abs(m) + if (l,m) in self.leg: + return self.leg[(l,m)] + elif m_abs > l: + return None + elif l == 0: + self.leg[(l,m)] = torch.ones_like(x) + return self.leg[(l,m)] + + # Check if on boundary else recurse solution down to boundary + if m_abs == l: + # Compute P_m^m + y = (-1)**m_abs * semifactorial(2*m_abs-1) + y *= torch.pow(1-x*x, m_abs/2) + self.leg[(l,m)] = self.negative_lpmv(l, m, y) + return self.leg[(l,m)] + else: + # Recursively precompute lower degree harmonics + self.lpmv(l-1, m, x) + + # Compute P_{l}^m from recursion in P_{l-1}^m and P_{l-2}^m + # Inplace speedup + y = ((2*l-1) / (l-m_abs)) * x * self.lpmv(l-1, m_abs, x) + if l - m_abs > 1: + y -= ((l+m_abs-1)/(l-m_abs)) * self.leg[(l-2, m_abs)] + #self.leg[(l, m_abs)] = y + + if m < 0: + y = self.negative_lpmv(l, m, y) + self.leg[(l,m)] = y + + return self.leg[(l,m)] + + def get_element(self, l, m, theta, phi): + """Tesseral spherical harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + m: int for order, where -l <= m < l + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape theta + """ + assert abs(m) <= l, "absolute value of order m must be <= degree l" + + N = np.sqrt((2*l+1) / (4*np.pi)) + leg = self.lpmv(l, abs(m), torch.cos(theta)) + if m == 0: + return N*leg + elif m > 0: + Y = torch.cos(m*phi) * leg + else: + Y = torch.sin(abs(m)*phi) * leg + N *= np.sqrt(2. / pochhammer(l-abs(m)+1, 2*abs(m))) + Y *= N + return Y + + def get(self, l, theta, phi, refresh=True): + """Tesseral harmonic with Condon-Shortley phase. + + The Tesseral spherical harmonics are also known as the real spherical + harmonics. + + Args: + l: int for degree + theta: collatitude or polar angle + phi: longitude or azimuth + Returns: + tensor of shape [*theta.shape, 2*l+1] + """ + results = [] + if refresh: + self.clear() + for m in range(-l, l+1): + results.append(self.get_element(l, m, theta, phi)) + return torch.stack(results, -1) + diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..d925f2cb2e3a1ae4f48ca789c37d3357733ac3e3 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__init__.py @@ -0,0 +1 @@ +from .pred_ham import predict, predict_with_grad \ No newline at end of file diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..4d81434a8ca9f831cdcbbb7ebc999baa47b3d5ca Binary files /dev/null and b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/__init__.cpython-312.pyc differ diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..02e9bbaf9f08b328846dc3fa33397f7df5149dfe Binary files /dev/null and b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/__pycache__/pred_ham.cpython-312.pyc differ diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json new file mode 100644 index 0000000000000000000000000000000000000000..bd8f43e64b6ed56995f1d3c0078559f56c037595 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/band_config.json @@ -0,0 +1,8 @@ +{ + "calc_job": "band", + "which_k": 0, + "fermi_level": -3.82373, + "max_iter": 300, + "num_band": 50, + "k_data": ["15 0 0 0 0.5 0.5 0 Γ M", "15 0.5 0.5 0 0.3333333333333333 0.6666666666666667 0 M K", "15 0.3333333333333333 0.6666666666666667 0 0 0 0 K Γ"] +} \ No newline at end of file diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl new file mode 100644 index 0000000000000000000000000000000000000000..96a79e7e75bf2250c6eb6b5fdaca7f738f3c956a --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.jl @@ -0,0 +1,234 @@ +using DelimitedFiles, LinearAlgebra, JSON +using HDF5 +using ArgParse +using SparseArrays +using Arpack +using JLD +# BLAS.set_num_threads(1) + +const ev2Hartree = 0.036749324533634074 +const Bohr2Ang = 0.529177249 +const default_dtype = Complex{Float64} + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output openmx.Band" + arg_type = String + default = "./" + "--config" + help = "config file in the format of JSON" + arg_type = String + "--ill_project" + help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold" + arg_type = Bool + default = true + "--ill_threshold" + help = "threshold for ill_project" + arg_type = Float64 + default = 5e-4 + end + return parse_args(s) +end + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +function genlist(x) + return collect(range(x[1], stop = x[2], length = Int64(x[3]))) +end + + +function k_data2num_ks(kdata::AbstractString) + return parse(Int64,split(kdata)[1]) +end + + +function k_data2kpath(kdata::AbstractString) + return map(x->parse(Float64,x), split(kdata)[2:7]) +end + + +function std_out_array(a::AbstractArray) + return string(map(x->string(x," "),a)...) +end + + +function main() + parsed_args = parse_commandline() + + println(parsed_args["config"]) + config = JSON.parsefile(parsed_args["config"]) + calc_job = config["calc_job"] + + if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] + else + spinful = false + end + + site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) + nsites = size(site_positions, 2) + + orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") + site_norbits = zeros(nsites) + orbital_types = Vector{Vector{Int64}}() + for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) + end + site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) + norbits = sum(site_norbits) + site_norbits_cumsum = cumsum(site_norbits) + + rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat")) + + + @info "read h5" + begin_time = time() + hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5")) + overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5")) + println("Time for reading h5: ", time() - begin_time, "s") + + H_R = Dict{Vector{Int64}, Matrix{default_dtype}}() + S_R = Dict{Vector{Int64}, Matrix{default_dtype}}() + + @info "construct Hamiltonian and overlap matrix in the real space" + begin_time = time() + for key in collect(keys(hamiltonians_pred)) + hamiltonian_pred = hamiltonians_pred[key] + if (key ∈ keys(overlaps)) + overlap = overlaps[key] + else + # continue + overlap = zero(hamiltonian_pred) + end + if spinful + overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros? + end + R = key[1:3]; atom_i=key[4]; atom_j=key[5] + + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred) + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap) + if !(R ∈ keys(H_R)) + H_R[R] = zeros(default_dtype, norbits, norbits) + S_R[R] = zeros(default_dtype, norbits, norbits) + end + for block_matrix_i in 1:site_norbits[atom_i] + for block_matrix_j in 1:site_norbits[atom_j] + index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i + index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j + H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i, block_matrix_j] + S_R[R][index_i, index_j] = overlap[block_matrix_i, block_matrix_j] + end + end + end + println("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s") + + + if calc_job == "band" + fermi_level = config["fermi_level"] + k_data = config["k_data"] + + ill_project = parsed_args["ill_project"] || ("ill_project" in keys(config) && config["ill_project"]) + ill_threshold = max(parsed_args["ill_threshold"], get(config, "ill_threshold", 0.)) + + @info "calculate bands" + num_ks = k_data2num_ks.(k_data) + kpaths = k_data2kpath.(k_data) + + egvals = zeros(Float64, norbits, sum(num_ks)[1]) + + begin_time = time() + idx_k = 1 + for i = 1:size(kpaths, 1) + kpath = kpaths[i] + pnkpts = num_ks[i] + kxs = LinRange(kpath[1], kpath[4], pnkpts) + kys = LinRange(kpath[2], kpath[5], pnkpts) + kzs = LinRange(kpath[3], kpath[6], pnkpts) + for (kx, ky, kz) in zip(kxs, kys, kzs) + idx_k + H_k = zeros(default_dtype, norbits, norbits) + S_k = zeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + (egval_S, egvec_S) = eigen(Hermitian(S_k)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + # egval_S = egval_S[project_index] + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k = egvec_S' * H_k * egvec_S + S_k = egvec_S' * S_k * egvec_S + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + else + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + end + else + (egval, egvec) = eigen(Hermitian(H_k), Hermitian(S_k)) + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, " s") + idx_k += 1 + end + end + + # output in openmx band format + f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w") + println(f, norbits, " ", 0, " ", ev2Hartree * fermi_level) + openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :) + println(f, std_out_array(openmx_rlat)) + println(f, length(k_data)) + for line in k_data + println(f,line) + end + idx_k = 1 + for i = 1:size(kpaths, 1) + pnkpts = num_ks[i] + kstart = kpaths[i][1:3] + kend = kpaths[i][4:6] + k_list = zeros(Float64,pnkpts,3) + for alpha = 1:3 + k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts]) + end + for j = 1:pnkpts + idx_k + kvec = k_list[j,:] + println(f, norbits, " ", std_out_array(kvec)) + println(f, std_out_array(ev2Hartree * egvals[:, idx_k])) + idx_k += 1 + end + end + close(f) + end +end + + +main() diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py new file mode 100644 index 0000000000000000000000000000000000000000..2c7b6d235d391333f18904e7605feb15589ccc81 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/dense_calc.py @@ -0,0 +1,277 @@ +import json +import argparse +import h5py +import numpy as np +import os +from time import time +from scipy import linalg +import tqdm +from pathos.multiprocessing import ProcessingPool as Pool + +def parse_commandline(): + parser = argparse.ArgumentParser() + parser.add_argument( + "--input_dir", "-i", type=str, default="./", + help="path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + ) + parser.add_argument( + "--output_dir", "-o", type=str, default="./", + help="path of output openmx.Band" + ) + parser.add_argument( + "--config", type=str, + help="config file in the format of JSON" + ) + parser.add_argument( + "--ill_project", type=bool, + help="projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold", + default=True + ) + parser.add_argument( + "--ill_threshold", type=float, + help="threshold for ill_project", + default=5e-4 + ) + parser.add_argument( + "--multiprocessing", type=int, + help="multiprocessing for band calculation", + default=0 + ) + return parser.parse_args() + +parsed_args = parse_commandline() + +def _create_dict_h5(filename): + fid = h5py.File(filename, "r") + d_out = {} + for key in fid.keys(): + data = np.array(fid[key]) + nk = tuple(map(int, key[1:-1].split(','))) + # BS: + # the matrix do not need be transposed in Python, + # But the transpose should be done in Julia. + d_out[nk] = data # np.transpose(data) + fid.close() + return d_out + + +ev2Hartree = 0.036749324533634074 +Bohr2Ang = 0.529177249 + + +def genlist(x): + return np.linspace(x[0], x[1], int(x[2])) + + +def k_data2num_ks(kdata): + return int(kdata.split()[0]) + + +def k_data2kpath(kdata): + return [float(x) for x in kdata.split()[1:7]] + + +def std_out_array(a): + return ''.join([str(x) + ' ' for x in a]) + + +default_dtype = np.complex128 + +print(parsed_args.config) +with open(parsed_args.config) as f: + config = json.load(f) +calc_job = config["calc_job"] + +if os.path.isfile(os.path.join(parsed_args.input_dir, "info.json")): + with open(os.path.join(parsed_args.input_dir, "info.json")) as f: + spinful = json.load(f)["isspinful"] +else: + spinful = False + +site_positions = np.loadtxt(os.path.join(parsed_args.input_dir, "site_positions.dat")) + +if len(site_positions.shape) == 2: + nsites = site_positions.shape[1] +else: + nsites = 1 + # in case of single atom + + +with open(os.path.join(parsed_args.input_dir, "orbital_types.dat")) as f: + site_norbits = np.zeros(nsites, dtype=int) + orbital_types = [] + for index_site in range(nsites): + orbital_type = list(map(int, f.readline().split())) + orbital_types.append(orbital_type) + site_norbits[index_site] = np.sum(np.array(orbital_type) * 2 + 1) + norbits = np.sum(site_norbits) + site_norbits_cumsum = np.cumsum(site_norbits) + +rlat = np.loadtxt(os.path.join(parsed_args.input_dir, "rlat.dat")).T +# require transposition while reading rlat.dat in python + + +print("read h5") +begin_time = time() +hamiltonians_pred = _create_dict_h5(os.path.join(parsed_args.input_dir, "hamiltonians_pred.h5")) +overlaps = _create_dict_h5(os.path.join(parsed_args.input_dir, "overlaps.h5")) +print("Time for reading h5: ", time() - begin_time, "s") + +H_R = {} +S_R = {} + +print("construct Hamiltonian and overlap matrix in the real space") +begin_time = time() + +# BS: +# this is for debug python and julia +# in julia, you can use 'sort(collect(keys(hamiltonians_pred)))' +# for key in dict(sorted(hamiltonians_pred.items())).keys(): +for key in hamiltonians_pred.keys(): + + hamiltonian_pred = hamiltonians_pred[key] + + if key in overlaps.keys(): + overlap = overlaps[key] + else: + overlap = np.zeros_like(hamiltonian_pred) + if spinful: + overlap = np.vstack((np.hstack((overlap, np.zeros_like(overlap))), np.hstack((np.zeros_like(overlap), overlap)))) + R = key[:3] + atom_i = key[3] - 1 + atom_j = key[4] - 1 + + assert (site_norbits[atom_i], site_norbits[atom_j]) == hamiltonian_pred.shape + assert (site_norbits[atom_i], site_norbits[atom_j]) == overlap.shape + + if R not in H_R.keys(): + H_R[R] = np.zeros((norbits, norbits), dtype=default_dtype) + S_R[R] = np.zeros((norbits, norbits), dtype=default_dtype) + + for block_matrix_i in range(1, site_norbits[atom_i]+1): + for block_matrix_j in range(1, site_norbits[atom_j]+1): + index_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i - 1 + index_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j - 1 + H_R[R][index_i, index_j] = hamiltonian_pred[block_matrix_i-1, block_matrix_j-1] + S_R[R][index_i, index_j] = overlap[block_matrix_i-1, block_matrix_j-1] + + +print("Time for constructing Hamiltonian and overlap matrix in the real space: ", time() - begin_time, " s") + +if calc_job == "band": + fermi_level = config["fermi_level"] + k_data = config["k_data"] + ill_project = parsed_args.ill_project or ("ill_project" in config.keys() and config["ill_project"]) + ill_threshold = max(parsed_args.ill_threshold, config["ill_threshold"] if ("ill_threshold" in config.keys()) else 0.) + multiprocessing = max(parsed_args.multiprocessing, config["multiprocessing"] if ("multiprocessing" in config.keys()) else 0) + + print("calculate bands") + num_ks = [k_data2num_ks(k) for k in k_data] + kpaths = [k_data2kpath(k) for k in k_data] + + egvals = np.zeros((norbits, sum(num_ks))) + + begin_time = time() + idx_k = 0 + # calculate total k points + total_num_ks = sum(num_ks) + list_index_kpath= [] + list_index_kxyz=[] + for i in range(len(num_ks)): + list_index_kpath = list_index_kpath + ([i]*num_ks[i]) + list_index_kxyz.extend(range(num_ks[i])) + + def process_worker(k_point): + """ calculate band + + Args: + k_point (int): the index of k point of all calculated k points + + Returns: + json: { + "k_point":k_point, + "egval" (np array 1D) : eigen value , + "num_projected_out" (int) : ill-conditioned eigenvalues detected。 default is 0 + } + """ + index_kpath = list_index_kpath[k_point] + kpath = kpaths[index_kpath] + pnkpts = num_ks[index_kpath] + kx = np.linspace(kpath[0], kpath[3], pnkpts)[list_index_kxyz[k_point]] + ky = np.linspace(kpath[1], kpath[4], pnkpts)[list_index_kxyz[k_point]] + kz = np.linspace(kpath[2], kpath[5], pnkpts)[list_index_kxyz[k_point]] + + H_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype)) + S_k = np.matrix(np.zeros((norbits, norbits), dtype=default_dtype)) + for R in H_R.keys(): + H_k += H_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R)) + S_k += S_R[R] * np.exp(1j*2*np.pi*np.dot([kx, ky, kz], R)) + # print(H_k) + H_k = (H_k + H_k.getH())/2. + S_k = (S_k + S_k.getH())/2. + num_projected_out = 0 + if ill_project: + egval_S, egvec_S = linalg.eig(S_k) + project_index = np.argwhere(abs(egval_S)> ill_threshold) + if len(project_index) != norbits: + egvec_S = np.matrix(egvec_S[:, project_index]) + num_projected_out = norbits - len(project_index) + H_k = egvec_S.H @ H_k @ egvec_S + S_k = egvec_S.H @ S_k @ egvec_S + egval = linalg.eigvalsh(H_k, S_k, lower=False) + egval = np.concatenate([egval, np.full(num_projected_out, 1e4)]) + else: + egval = linalg.eigvalsh(H_k, S_k, lower=False) + else: + #--------------------------------------------- + # BS: only eigenvalues are needed in this part, + # the upper matrix is used + egval = linalg.eigvalsh(H_k, S_k, lower=False) + + return {"k_point":k_point, "egval":egval, "num_projected_out":num_projected_out} + + # parallizing the band calculation + if multiprocessing == 0: + print(f'No use of multiprocessing') + data_list = [process_worker(k_point) for k_point in tqdm.tqdm(range(sum(num_ks)))] + else: + pool_dict = {} if multiprocessing < 0 else {'nodes': multiprocessing} + + with Pool(**pool_dict) as pool: + nodes = pool.nodes + print(f'Use multiprocessing x {multiprocessing})') + data_list = list(tqdm.tqdm(pool.imap(process_worker, range(sum(num_ks))), total=sum(num_ks))) + + # post-process returned band data, and store them in egvals with the order k_point + projected_out = [] + for data in data_list: + egvals[:, data["k_point"]] = data["egval"] + if data["num_projected_out"] > 0: + projected_out.append(data["num_projected_out"]) + if len(projected_out) > 0: + print(f"There are {len(projected_out)} bands with ill-conditioned eigenvalues detected.") + print(f"Projected out {int(np.average(projected_out))} eigenvalues on average.") + print('Finish the calculation of %d k-points, have cost %d seconds' % (sum(num_ks), time() - begin_time)) + + + # output in openmx band format + with open(os.path.join(parsed_args.output_dir, "openmx.Band"), "w") as f: + f.write("{} {} {}\n".format(norbits, 0, ev2Hartree * fermi_level)) + openmx_rlat = np.reshape((rlat * Bohr2Ang), (1, -1))[0] + f.write(std_out_array(openmx_rlat) + "\n") + f.write(str(len(k_data)) + "\n") + for line in k_data: + f.write(line + "\n") + idx_k = 0 + for i in range(len(kpaths)): + pnkpts = num_ks[i] + kstart = kpaths[i][:3] + kend = kpaths[i][3:] + k_list = np.zeros((pnkpts, 3)) + for alpha in range(3): + k_list[:, alpha] = genlist([kstart[alpha], kend[alpha], pnkpts]) + for j in range(pnkpts): + kvec = k_list[j, :] + f.write("{} {}\n".format(norbits, std_out_array(kvec))) + f.write(std_out_array(ev2Hartree * egvals[:, idx_k]) + "\n") + idx_k += 1 diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini new file mode 100644 index 0000000000000000000000000000000000000000..426ba6e26887bbdc470d1ba27c267a16d2672fdc --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/inference_default.ini @@ -0,0 +1,23 @@ +[basic] +work_dir = /your/own/path +OLP_dir = /your/own/path +interface = openmx +trained_model_dir = ["/your/trained/model1", "/your/trained/model2"] +task = [1, 2, 3, 4, 5] +sparse_calc_config = /your/own/path +eigen_solver = sparse_jl +disable_cuda = True +device = cuda:0 +huge_structure = True +restore_blocks_py = True +gen_rc_idx = False +gen_rc_by_idx = +with_grad = False + +[interpreter] +julia_interpreter = julia +python_interpreter = python + +[graph] +radius = -1.0 +create_from_DFT = True diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl new file mode 100644 index 0000000000000000000000000000000000000000..392e3eb95a8b766bc64cff29300324e38ce3a929 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/local_coordinate.jl @@ -0,0 +1,79 @@ +using DelimitedFiles, LinearAlgebra +using HDF5 +using ArgParse +using StaticArrays + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of site_positions.dat, lat.dat, element.dat, and R_list.dat (overlaps.h5)" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output rc.h5" + arg_type = String + default = "./" + "--radius", "-r" + help = "cutoff radius" + arg_type = Float64 + default = 8.0 + "--create_from_DFT" + help = "retain edges by DFT overlaps neighbour" + arg_type = Bool + default = true + "--output_text" + help = "an option without argument, i.e. a flag" + action = :store_true + "--Hop_dir" + help = "path of Hop.jl" + arg_type = String + default = "/home/lihe/DeepH/process_ham/Hop.jl/" + end + return parse_args(s) +end +parsed_args = parse_commandline() + +using Pkg +Pkg.activate(parsed_args["Hop_dir"]) +using Hop + + +site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) +lat = readdlm(joinpath(parsed_args["input_dir"], "lat.dat")) +R_list_read = convert(Matrix{Int64}, readdlm(joinpath(parsed_args["input_dir"], "R_list.dat"))) +num_R = size(R_list_read, 1) +R_list = Vector{SVector{3, Int64}}() +for index_R in 1:num_R + push!(R_list, SVector{3, Int64}(R_list_read[index_R, :])) +end + +@info "get local coordinate" +begin_time = time() +rcoordinate = Hop.Deeph.rotate_system(site_positions, lat, R_list, parsed_args["radius"]) +println("time for calculating local coordinate is: ", time() - begin_time) + +if parsed_args["output_text"] + @info "output txt" + mkpath(joinpath(parsed_args["output_dir"], "rresult")) + mkpath(joinpath(parsed_args["output_dir"], "rresult/rc")) + for (R, coord) in rcoordinate + open(joinpath(parsed_args["output_dir"], "rresult/rc/", R, "_real.dat"), "w") do f + writedlm(f, coord) + end + end +end + +@info "output h5" +h5open(joinpath(parsed_args["input_dir"], "overlaps.h5"), "r") do fid_OLP + graph_key = Set(keys(fid_OLP)) + h5open(joinpath(parsed_args["output_dir"], "rc.h5"), "w") do fid + for (key, coord) in rcoordinate + if (parsed_args["create_from_DFT"] == true) && (!(string(key) in graph_key)) + continue + end + write(fid, string(key), permutedims(coord)) + end + end +end diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py new file mode 100644 index 0000000000000000000000000000000000000000..875f137cc5e942888947ab4b70fbc5ca6f05dde2 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/pred_ham.py @@ -0,0 +1,365 @@ +import json +import os +import time +import warnings +from typing import Union, List +import sys + +import tqdm +from configparser import ConfigParser +import numpy as np +from pymatgen.core.structure import Structure +import torch +import torch.autograd.forward_ad as fwAD +import h5py + +from deeph import get_graph, DeepHKernel, collate_fn, write_ham_h5, load_orbital_types, Rotate, dtype_dict, get_rc + + +def predict(input_dir: str, output_dir: str, disable_cuda: bool, device: str, + huge_structure: bool, restore_blocks_py: bool, trained_model_dirs: Union[str, List[str]]): + atom_num_orbital = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat')) + if isinstance(trained_model_dirs, str): + trained_model_dirs = [trained_model_dirs] + assert isinstance(trained_model_dirs, list) + os.makedirs(output_dir, exist_ok=True) + predict_spinful = None + + with torch.no_grad(): + read_structure_flag = False + if restore_blocks_py: + hoppings_pred = {} + else: + index_model = 0 + block_without_restoration = {} + os.makedirs(os.path.join(output_dir, 'block_without_restoration'), exist_ok=True) + for trained_model_dir in tqdm.tqdm(trained_model_dirs): + old_version = False + assert os.path.exists(os.path.join(trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(trained_model_dir, 'src')) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std')) + config.set('basic', 'disable_cuda', str(disable_cuda)) + config.set('basic', 'device', str(device)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + if predict_spinful is None: + predict_spinful = kernel.spinful + else: + assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible" + + if read_structure_flag is False: + read_structure_flag = True + structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(input_dir, 'element.dat')), + np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype()) + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + if os.path.exists(os.path.join(input_dir, 'graph.pkl')): + data = torch.load(os.path.join(input_dir, 'graph.pkl')) + print(f"Load processed graph from {os.path.join(input_dir, 'graph.pkl')}") + else: + begin = time.time() + data = get_graph(cart_coords, frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=input_dir, interface="h5_rc_only", + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', + fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=huge_structure, + if_new_sp=kernel.config.getboolean('graph', 'new_sp', fallback=False), + ) + torch.save(data, os.path.join(input_dir, 'graph.pkl')) + print( + f"Save processed graph to {os.path.join(input_dir, 'graph.pkl')}, cost {time.time() - begin} seconds") + batch, subgraph = collate_fn([data]) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + output = kernel.model(batch.x.to(kernel.device), batch.edge_index.to(kernel.device), + batch.edge_attr.to(kernel.device), + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang.to(kernel.device), sub_index.to(kernel.device), + huge_structure=huge_structure) + output = output.detach().cpu() + if restore_blocks_py: + for index in range(batch.edge_attr.shape[0]): + R = torch.round(batch.edge_attr[index, 4:7] @ inv_lattice - batch.edge_attr[index, 7:10] @ inv_lattice).int().tolist() + i, j = batch.edge_index[:, index] + key_term = (*R, i.item() + 1, j.item() + 1) + key_term = str(list(key_term)) + for index_orbital, orbital_dict in enumerate(kernel.orbital): + if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict: + continue + orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}'] + + if not key_term in hoppings_pred: + if kernel.spinful: + hoppings_pred[key_term] = np.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), np.nan + np.nan * (1j)) + else: + hoppings_pred[key_term] = np.full((atom_num_orbital[i], atom_num_orbital[j]), np.nan) + if kernel.spinful: + hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital * 8 + 0] + output[index][index_orbital * 8 + 1] * 1j + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 2] + output[index][index_orbital * 8 + 3] * 1j + hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index][index_orbital * 8 + 4] + output[index][index_orbital * 8 + 5] * 1j + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index][index_orbital * 8 + 6] + output[index][index_orbital * 8 + 7] * 1j + else: + hoppings_pred[key_term][orbital_i, orbital_j] = output[index][index_orbital] # about output shape w/ or w/o soc, see graph.py line 164, and kernel.py line 281. + else: + if 'edge_index' not in block_without_restoration: + assert index_model == 0 + block_without_restoration['edge_index'] = batch.edge_index + block_without_restoration['edge_attr'] = batch.edge_attr + block_without_restoration[f'output_{index_model}'] = output.numpy() + with open(os.path.join(output_dir, 'block_without_restoration', f'orbital_{index_model}.json'), 'w') as orbital_f: + json.dump(kernel.orbital, orbital_f, indent=4) + index_model += 1 + sys.stdout = sys.stdout.terminal + sys.stderr = sys.stderr.terminal + + if restore_blocks_py: + for hamiltonian in hoppings_pred.values(): + assert np.all(np.isnan(hamiltonian) == False) + write_ham_h5(hoppings_pred, path=os.path.join(output_dir, 'rh_pred.h5')) + else: + block_without_restoration['num_model'] = index_model + write_ham_h5(block_without_restoration, path=os.path.join(output_dir, 'block_without_restoration', 'block_without_restoration.h5')) + with open(os.path.join(output_dir, "info.json"), 'w') as info_f: + json.dump({ + "isspinful": predict_spinful + }, info_f) + + +def predict_with_grad(input_dir: str, output_dir: str, disable_cuda: bool, device: str, + huge_structure: bool, trained_model_dirs: Union[str, List[str]]): + atom_num_orbital, orbital_types = load_orbital_types(os.path.join(input_dir, 'orbital_types.dat'), return_orbital_types=True) + + if isinstance(trained_model_dirs, str): + trained_model_dirs = [trained_model_dirs] + assert isinstance(trained_model_dirs, list) + os.makedirs(output_dir, exist_ok=True) + predict_spinful = None + + read_structure_flag = False + rh_dict = {} + hamiltonians_pred = {} + hamiltonians_grad_pred = {} + + for trained_model_dir in tqdm.tqdm(trained_model_dirs): + old_version = False + assert os.path.exists(os.path.join(trained_model_dir, 'config.ini')) + if os.path.exists(os.path.join(trained_model_dir, 'best_model.pt')) is False: + old_version = True + assert os.path.exists(os.path.join(trained_model_dir, 'best_model.pkl')) + assert os.path.exists(os.path.join(trained_model_dir, 'src')) + + config = ConfigParser() + config.read(os.path.join(os.path.dirname(os.path.dirname(__file__)), 'default.ini')) + config.read(os.path.join(trained_model_dir, 'config.ini')) + config.set('basic', 'save_dir', os.path.join(output_dir, 'pred_ham_std')) + config.set('basic', 'disable_cuda', str(disable_cuda)) + config.set('basic', 'device', str(device)) + config.set('basic', 'save_to_time_folder', 'False') + config.set('basic', 'tb_writer', 'False') + config.set('train', 'pretrained', '') + config.set('train', 'resume', '') + + kernel = DeepHKernel(config) + if old_version is False: + checkpoint = kernel.build_model(trained_model_dir, old_version) + else: + warnings.warn('You are using the trained model with an old version') + checkpoint = torch.load( + os.path.join(trained_model_dir, 'best_model.pkl'), + map_location=kernel.device + ) + for key in ['index_to_Z', 'Z_to_index', 'spinful']: + if key in checkpoint: + setattr(kernel, key, checkpoint[key]) + if hasattr(kernel, 'index_to_Z') is False: + kernel.index_to_Z = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'Z_to_index') is False: + kernel.Z_to_index = torch.arange(config.getint('basic', 'max_element') + 1) + if hasattr(kernel, 'spinful') is False: + kernel.spinful = False + kernel.num_species = len(kernel.index_to_Z) + print("=> load best checkpoint (epoch {})".format(checkpoint['epoch'])) + print(f"=> Atomic types: {kernel.index_to_Z.tolist()}, " + f"spinful: {kernel.spinful}, the number of atomic types: {len(kernel.index_to_Z)}.") + kernel.build_model(trained_model_dir, old_version) + kernel.model.load_state_dict(checkpoint['state_dict']) + + if predict_spinful is None: + predict_spinful = kernel.spinful + else: + assert predict_spinful == kernel.spinful, "Different models' spinful are not compatible" + + if read_structure_flag is False: + read_structure_flag = True + structure = Structure(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, + np.loadtxt(os.path.join(input_dir, 'element.dat')), + np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T, + coords_are_cartesian=True, + to_unit_cell=False) + cart_coords = torch.tensor(structure.cart_coords, dtype=torch.get_default_dtype(), requires_grad=True, device=kernel.device) + num_atom = cart_coords.shape[0] + frac_coords = torch.tensor(structure.frac_coords, dtype=torch.get_default_dtype()) + numbers = kernel.Z_to_index[torch.tensor(structure.atomic_numbers)] + structure.lattice.matrix.setflags(write=True) + lattice = torch.tensor(structure.lattice.matrix, dtype=torch.get_default_dtype()) + inv_lattice = torch.inverse(lattice) + + fid_rc = get_rc(input_dir, None, radius=-1, create_from_DFT=True, if_require_grad=True, cart_coords=cart_coords) + + assert kernel.config.getboolean('graph', 'new_sp', fallback=False) + data = get_graph(cart_coords.to(kernel.device), frac_coords, numbers, 0, + r=kernel.config.getfloat('graph', 'radius'), + max_num_nbr=kernel.config.getint('graph', 'max_num_nbr'), + numerical_tol=1e-8, lattice=lattice, default_dtype_torch=torch.get_default_dtype(), + tb_folder=input_dir, interface="h5_rc_only", + num_l=kernel.config.getint('network', 'num_l'), + create_from_DFT=kernel.config.getboolean('graph', 'create_from_DFT', fallback=True), + if_lcmp_graph=kernel.config.getboolean('graph', 'if_lcmp_graph', fallback=True), + separate_onsite=kernel.separate_onsite, + target=kernel.config.get('basic', 'target'), huge_structure=huge_structure, + if_new_sp=True, if_require_grad=True, fid_rc=fid_rc) + batch, subgraph = collate_fn([data]) + sub_atom_idx, sub_edge_idx, sub_edge_ang, sub_index = subgraph + + torch_dtype, torch_dtype_real, torch_dtype_complex = dtype_dict[torch.get_default_dtype()] + rotate_kernel = Rotate(torch_dtype, torch_dtype_real=torch_dtype_real, + torch_dtype_complex=torch_dtype_complex, + device=kernel.device, spinful=kernel.spinful) + + output = kernel.model(batch.x, batch.edge_index.to(kernel.device), + batch.edge_attr, + batch.batch.to(kernel.device), + sub_atom_idx.to(kernel.device), sub_edge_idx.to(kernel.device), + sub_edge_ang, sub_index.to(kernel.device), + huge_structure=huge_structure) + + index_for_matrix_block_real_dict = {} # key is atomic number pair + if kernel.spinful: + index_for_matrix_block_imag_dict = {} # key is atomic number pair + + for index in range(batch.edge_attr.shape[0]): + R = torch.round(batch.edge_attr[index, 4:7].cpu() @ inv_lattice - batch.edge_attr[index, 7:10].cpu() @ inv_lattice).int().tolist() + i, j = batch.edge_index[:, index] + key_tensor = torch.tensor([*R, i, j]) + numbers_pair = (kernel.index_to_Z[numbers[i]].item(), kernel.index_to_Z[numbers[j]].item()) + if numbers_pair not in index_for_matrix_block_real_dict: + if not kernel.spinful: + index_for_matrix_block_real = torch.full((atom_num_orbital[i], atom_num_orbital[j]), -1) + else: + index_for_matrix_block_real = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1) + index_for_matrix_block_imag = torch.full((2 * atom_num_orbital[i], 2 * atom_num_orbital[j]), -1) + for index_orbital, orbital_dict in enumerate(kernel.orbital): + if f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}' not in orbital_dict: + continue + orbital_i, orbital_j = orbital_dict[f'{kernel.index_to_Z[numbers[i]].item()} {kernel.index_to_Z[numbers[j]].item()}'] + if not kernel.spinful: + index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital + else: + index_for_matrix_block_real[orbital_i, orbital_j] = index_orbital * 8 + 0 + index_for_matrix_block_imag[orbital_i, orbital_j] = index_orbital * 8 + 1 + index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 2 + index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 3 + index_for_matrix_block_real[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 4 + index_for_matrix_block_imag[orbital_i, atom_num_orbital[j] + orbital_j] = index_orbital * 8 + 5 + index_for_matrix_block_real[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 6 + index_for_matrix_block_imag[atom_num_orbital[i] + orbital_i, orbital_j] = index_orbital * 8 + 7 + assert torch.all(index_for_matrix_block_real != -1), 'json string "orbital" should be complete for Hamiltonian grad' + if kernel.spinful: + assert torch.all(index_for_matrix_block_imag != -1), 'json string "orbital" should be complete for Hamiltonian grad' + + index_for_matrix_block_real_dict[numbers_pair] = index_for_matrix_block_real + if kernel.spinful: + index_for_matrix_block_imag_dict[numbers_pair] = index_for_matrix_block_imag + else: + index_for_matrix_block_real = index_for_matrix_block_real_dict[numbers_pair] + if kernel.spinful: + index_for_matrix_block_imag = index_for_matrix_block_imag_dict[numbers_pair] + + if not kernel.spinful: + rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + else: + rh_dict[key_tensor] = output[index][index_for_matrix_block_real] + 1j * output[index][index_for_matrix_block_imag] + + sys.stdout = sys.stdout.terminal + sys.stderr = sys.stderr.terminal + + print("=> Hamiltonian has been predicted, calculate the grad...") + for key_tensor, rotated_hamiltonian in tqdm.tqdm(rh_dict.items()): + atom_i = key_tensor[3] + atom_j = key_tensor[4] + assert atom_i >= 0 + assert atom_i < num_atom + assert atom_j >= 0 + assert atom_j < num_atom + key_str = str(list([key_tensor[0].item(), key_tensor[1].item(), key_tensor[2].item(), atom_i.item() + 1, atom_j.item() + 1])) + assert key_str in fid_rc, f'Can not found the key "{key_str}" in rc.h5' + # rotation_matrix = torch.tensor(fid_rc[key_str], dtype=torch_dtype_real, device=kernel.device).T + rotation_matrix = fid_rc[key_str].T + hamiltonian = rotate_kernel.rotate_openmx_H(rotated_hamiltonian, rotation_matrix, orbital_types[atom_i], orbital_types[atom_j]) + hamiltonians_pred[key_str] = hamiltonian.detach().cpu() + assert kernel.spinful is False # 检查soc时是否正确 + assert len(hamiltonian.shape) == 2 + dim_1, dim_2 = hamiltonian.shape[:] + assert key_str not in hamiltonians_grad_pred + if not kernel.spinful: + hamiltonians_grad_pred[key_str] = np.full((dim_1, dim_2, num_atom, 3), np.nan) + else: + hamiltonians_grad_pred[key_str] = np.full((2 * dim_1, 2 * dim_2, num_atom, 3), np.nan + 1j * np.nan) + + write_ham_h5(hamiltonians_pred, path=os.path.join(output_dir, 'hamiltonians_pred.h5')) + write_ham_h5(hamiltonians_grad_pred, path=os.path.join(output_dir, 'hamiltonians_grad_pred.h5')) + with open(os.path.join(output_dir, "info.json"), 'w') as info_f: + json.dump({ + "isspinful": predict_spinful + }, info_f) + fid_rc.close() diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl new file mode 100644 index 0000000000000000000000000000000000000000..9e1eb75c2c4f2594a62c72f1f305723b65b960dd --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/restore_blocks.jl @@ -0,0 +1,115 @@ +using JSON +using LinearAlgebra +using DelimitedFiles +using HDF5 +using ArgParse + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of block_without_restoration, element.dat, site_positions.dat, orbital_types.dat, and info.json" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output rh_pred.h5" + arg_type = String + default = "./" + end + return parse_args(s) +end +parsed_args = parse_commandline() + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] +else + spinful = false +end + +spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] +numbers = readdlm(joinpath(parsed_args["input_dir"], "element.dat"), Int64) +lattice = readdlm(joinpath(parsed_args["input_dir"], "lat.dat")) +inv_lattice = inv(lattice) +site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) +nsites = size(site_positions, 2) +orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") +site_norbits = zeros(nsites) +orbital_types = Vector{Vector{Int64}}() +for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) +end +site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) +atom_num_orbital = (x->sum(x .* 2 .+ 1)).(orbital_types) + +fid = h5open(joinpath(parsed_args["input_dir"], "block_without_restoration", "block_without_restoration.h5"), "r") +num_model = read(fid["num_model"]) +T_pytorch = eltype(fid["output_0"]) +if spinful + T_Hamiltonian = Complex{T_pytorch} +else + T_Hamiltonian = T_pytorch +end +hoppings_pred = Dict{Array{Int64,1}, Array{T_Hamiltonian, 2}}() +println("Found $num_model models, spinful:$spinful") +edge_attr = read(fid["edge_attr"]) +edge_index = read(fid["edge_index"]) +for index_model in 0:(num_model-1) + output = read(fid["output_$index_model"]) + orbital = JSON.parsefile(joinpath(parsed_args["input_dir"], "block_without_restoration", "orbital_$index_model.json")) + orbital = convert(Vector{Dict{String, Vector{Int}}}, orbital) + for index in 1:size(edge_index, 1) + R = Int.(round.(inv_lattice * edge_attr[5:7, index] - inv_lattice * edge_attr[8:10, index])) + i = edge_index[index, 1] + 1 + j = edge_index[index, 2] + 1 + key_term = cat(R, i, j, dims=1) + for (index_orbital, orbital_dict) in enumerate(orbital) + atomic_number_pair = "$(numbers[i]) $(numbers[j])" + if !(atomic_number_pair ∈ keys(orbital_dict)) + continue + end + orbital_i, orbital_j = orbital_dict[atomic_number_pair] + orbital_i += 1 + orbital_j += 1 + + if !(key_term ∈ keys(hoppings_pred)) + if spinful + hoppings_pred[key_term] = fill(NaN + NaN * im, 2 * atom_num_orbital[i], 2 * atom_num_orbital[j]) + else + hoppings_pred[key_term] = fill(NaN, atom_num_orbital[i], atom_num_orbital[j]) + end + end + if spinful + hoppings_pred[key_term][orbital_i, orbital_j] = output[index_orbital * 8 - 7, index] + output[index_orbital * 8 - 6, index] * im + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, atom_num_orbital[j] + orbital_j] = output[index_orbital * 8 - 5, index] + output[index_orbital * 8 - 4, index] * im + hoppings_pred[key_term][orbital_i, atom_num_orbital[j] + orbital_j] = output[index_orbital * 8 - 3, index] + output[index_orbital * 8 - 2, index] * im + hoppings_pred[key_term][atom_num_orbital[i] + orbital_i, orbital_j] = output[index_orbital * 8 - 1, index] + output[index_orbital * 8, index] * im + else + hoppings_pred[key_term][orbital_i, orbital_j] = output[index_orbital, index] + end + end + end +end +close(fid) + +h5open(joinpath(parsed_args["output_dir"], "rh_pred.h5"), "w") do fid + for (key, rh_pred) in hoppings_pred + write(fid, string(key), permutedims(rh_pred)) + end +end diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl new file mode 100644 index 0000000000000000000000000000000000000000..466031d64f6566877ba64e613b1028296809930a --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/inference/sparse_calc.jl @@ -0,0 +1,412 @@ +using DelimitedFiles, LinearAlgebra, JSON +using HDF5 +using ArgParse +using SparseArrays +using Pardiso, Arpack, LinearMaps +using JLD +# BLAS.set_num_threads(1) + +const ev2Hartree = 0.036749324533634074 +const Bohr2Ang = 0.529177249 +const default_dtype = Complex{Float64} + + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "path of rlat.dat, orbital_types.dat, site_positions.dat, hamiltonians_pred.h5, and overlaps.h5" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "path of output openmx.Band" + arg_type = String + default = "./" + "--config" + help = "config file in the format of JSON" + arg_type = String + "--ill_project" + help = "projects out the eigenvectors of the overlap matrix that correspond to eigenvalues smaller than ill_threshold" + arg_type = Bool + default = true + "--ill_threshold" + help = "threshold for ill_project" + arg_type = Float64 + default = 5e-4 + end + return parse_args(s) +end + + +function _create_dict_h5(filename::String) + fid = h5open(filename, "r") + T = eltype(fid[keys(fid)[1]]) + d_out = Dict{Array{Int64,1}, Array{T, 2}}() + for key in keys(fid) + data = read(fid[key]) + nk = map(x -> parse(Int64, convert(String, x)), split(key[2 : length(key) - 1], ',')) + d_out[nk] = permutedims(data) + end + close(fid) + return d_out +end + + +# The function construct_linear_map below is come from https://discourse.julialang.org/t/smallest-magnitude-eigenvalues-of-the-generalized-eigenvalue-equation-for-a-large-sparse-matrix/75485/11 +function construct_linear_map(H, S) + ps = MKLPardisoSolver() + set_matrixtype!(ps, Pardiso.COMPLEX_HERM_INDEF) + pardisoinit(ps) + fix_iparm!(ps, :N) + H_pardiso = get_matrix(ps, H, :N) + b = rand(ComplexF64, size(H, 1)) + set_phase!(ps, Pardiso.ANALYSIS) + pardiso(ps, H_pardiso, b) + set_phase!(ps, Pardiso.NUM_FACT) + pardiso(ps, H_pardiso, b) + return ( + LinearMap{ComplexF64}( + (y, x) -> begin + set_phase!(ps, Pardiso.SOLVE_ITERATIVE_REFINE) + pardiso(ps, y, H_pardiso, S * x) + end, + size(H, 1); + ismutating=true + ), + ps + ) +end + + +function genlist(x) + return collect(range(x[1], stop = x[2], length = Int64(x[3]))) +end + + +function k_data2num_ks(kdata::AbstractString) + return parse(Int64,split(kdata)[1]) +end + + +function k_data2kpath(kdata::AbstractString) + return map(x->parse(Float64,x), split(kdata)[2:7]) +end + + +function std_out_array(a::AbstractArray) + return string(map(x->string(x," "),a)...) +end + + +function constructmeshkpts(nkmesh::Vector{Int64}; offset::Vector{Float64}=[0.0, 0.0, 0.0], + k1::Vector{Float64}=[0.0, 0.0, 0.0], k2::Vector{Float64}=[1.0, 1.0, 1.0]) + length(nkmesh) == 3 || throw(ArgumentError("nkmesh in wrong size.")) + nkpts = prod(nkmesh) + kpts = zeros(3, nkpts) + ik = 1 + for ikx in 1:nkmesh[1], iky in 1:nkmesh[2], ikz in 1:nkmesh[3] + kpts[:, ik] = [ + (ikx-1)/nkmesh[1]*(k2[1]-k1[1])+k1[1], + (iky-1)/nkmesh[2]*(k2[2]-k1[2])+k1[2], + (ikz-1)/nkmesh[3]*(k2[3]-k1[3])+k1[3] + ] + ik += 1 + end + return kpts.+offset +end + + +function main() + parsed_args = parse_commandline() + + println(parsed_args["config"]) + config = JSON.parsefile(parsed_args["config"]) + calc_job = config["calc_job"] + ill_project = parsed_args["ill_project"] + ill_threshold = parsed_args["ill_threshold"] + + if isfile(joinpath(parsed_args["input_dir"],"info.json")) + spinful = JSON.parsefile(joinpath(parsed_args["input_dir"],"info.json"))["isspinful"] + else + spinful = false + end + + site_positions = readdlm(joinpath(parsed_args["input_dir"], "site_positions.dat")) + nsites = size(site_positions, 2) + + orbital_types_f = open(joinpath(parsed_args["input_dir"], "orbital_types.dat"), "r") + site_norbits = zeros(nsites) + orbital_types = Vector{Vector{Int64}}() + for index_site = 1:nsites + orbital_type = parse.(Int64, split(readline(orbital_types_f))) + push!(orbital_types, orbital_type) + end + site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) + norbits = sum(site_norbits) + site_norbits_cumsum = cumsum(site_norbits) + + rlat = readdlm(joinpath(parsed_args["input_dir"], "rlat.dat")) + + + if isfile(joinpath(parsed_args["input_dir"], "sparse_matrix.jld")) + @info string("read sparse matrix from ", parsed_args["input_dir"], "/sparse_matrix.jld") + H_R = load(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "H_R") + S_R = load(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "S_R") + else + @info "read h5" + begin_time = time() + hamiltonians_pred = _create_dict_h5(joinpath(parsed_args["input_dir"], "hamiltonians_pred.h5")) + overlaps = _create_dict_h5(joinpath(parsed_args["input_dir"], "overlaps.h5")) + println("Time for reading h5: ", time() - begin_time, "s") + + I_R = Dict{Vector{Int64}, Vector{Int64}}() + J_R = Dict{Vector{Int64}, Vector{Int64}}() + H_V_R = Dict{Vector{Int64}, Vector{default_dtype}}() + S_V_R = Dict{Vector{Int64}, Vector{default_dtype}}() + + @info "construct sparse matrix in the format of COO" + begin_time = time() + for key in collect(keys(hamiltonians_pred)) + hamiltonian_pred = hamiltonians_pred[key] + if (key ∈ keys(overlaps)) + overlap = overlaps[key] + if spinful + overlap = vcat(hcat(overlap,zeros(size(overlap))),hcat(zeros(size(overlap)),overlap)) # the readout overlap matrix only contains the upper-left block # TODO maybe drop the zeros? + end + else + # continue + overlap = zero(hamiltonian_pred) + end + R = key[1:3]; atom_i=key[4]; atom_j=key[5] + + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(hamiltonian_pred) + @assert (site_norbits[atom_i], site_norbits[atom_j]) == size(overlap) + if !(R ∈ keys(I_R)) + I_R[R] = Vector{Int64}() + J_R[R] = Vector{Int64}() + H_V_R[R] = Vector{default_dtype}() + S_V_R[R] = Vector{default_dtype}() + end + for block_matrix_i in 1:site_norbits[atom_i] + for block_matrix_j in 1:site_norbits[atom_j] + coo_i = site_norbits_cumsum[atom_i] - site_norbits[atom_i] + block_matrix_i + coo_j = site_norbits_cumsum[atom_j] - site_norbits[atom_j] + block_matrix_j + push!(I_R[R], coo_i) + push!(J_R[R], coo_j) + push!(H_V_R[R], hamiltonian_pred[block_matrix_i, block_matrix_j]) + push!(S_V_R[R], overlap[block_matrix_i, block_matrix_j]) + end + end + end + println("Time for constructing sparse matrix in the format of COO: ", time() - begin_time, "s") + + @info "convert sparse matrix to the format of CSC" + begin_time = time() + H_R = Dict{Vector{Int64}, SparseMatrixCSC{default_dtype, Int64}}() + S_R = Dict{Vector{Int64}, SparseMatrixCSC{default_dtype, Int64}}() + + for R in keys(I_R) + H_R[R] = sparse(I_R[R], J_R[R], H_V_R[R], norbits, norbits) + S_R[R] = sparse(I_R[R], J_R[R], S_V_R[R], norbits, norbits) + end + println("Time for converting to the format of CSC: ", time() - begin_time, "s") + + save(joinpath(parsed_args["input_dir"], "sparse_matrix.jld"), "H_R", H_R, "S_R", S_R) + end + + if calc_job == "band" + which_k = config["which_k"] # which k point to calculate, start counting from 1, 0 for all k points + fermi_level = config["fermi_level"] + max_iter = config["max_iter"] + num_band = config["num_band"] + k_data = config["k_data"] + + @info "calculate bands" + num_ks = k_data2num_ks.(k_data) + kpaths = k_data2kpath.(k_data) + + egvals = zeros(Float64, num_band, sum(num_ks)[1]) + + begin_time = time() + idx_k = 1 + for i = 1:size(kpaths, 1) + kpath = kpaths[i] + pnkpts = num_ks[i] + kxs = LinRange(kpath[1], kpath[4], pnkpts) + kys = LinRange(kpath[2], kpath[5], pnkpts) + kzs = LinRange(kpath[3], kpath[6], pnkpts) + for (kx, ky, kz) in zip(kxs, kys, kzs) + if which_k == 0 || which_k == idx_k + H_k = spzeros(default_dtype, norbits, norbits) + S_k = spzeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_sub_inv, egvec_sub = eigs(lm, nev=num_band, which=:LM, ritzvec=true, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval_sub = real(1 ./ egval_sub_inv) .+ (fermi_level) + + # orthogonalize the eigenvectors + egvec_sub_qr = qr(egvec_sub) + egvec_sub = convert(Matrix{default_dtype}, egvec_sub_qr.Q) + + S_k_sub = egvec_sub' * S_k * egvec_sub + (egval_S, egvec_S) = eigen(Hermitian(S_k_sub)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + H_k_sub = egvec_sub' * H_k * egvec_sub + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k_sub = egvec_S' * H_k_sub * egvec_S + S_k_sub = egvec_S' * S_k_sub * egvec_S + (egval, egvec) = eigen(Hermitian(H_k_sub), Hermitian(S_k_sub)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + egvec = egvec_sub * egvec + else + egval = egval_sub + end + else + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_inv, egvec = eigs(lm, nev=num_band, which=:LM, ritzvec=false, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval = real(1 ./ egval_inv) .+ (fermi_level) + # egval = real(eigs(H_k, S_k, nev=num_band, sigma=(fermi_level + lowest_band), which=:LR, ritzvec=false, maxiter=max_iter)[1]) + end + egvals[:, idx_k] = egval + if which_k == 0 + # println(egval .- fermi_level) + else + open(joinpath(parsed_args["output_dir"], "kpoint.dat"), "w") do f + writedlm(f, [kx, ky, kz]) + end + open(joinpath(parsed_args["output_dir"], "egval.dat"), "w") do f + writedlm(f, egval) + end + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, "s") + end + idx_k += 1 + end + end + + # output in openmx band format + f = open(joinpath(parsed_args["output_dir"], "openmx.Band"),"w") + println(f, num_band, " ", 0, " ", ev2Hartree * fermi_level) + openmx_rlat = reshape((rlat .* Bohr2Ang), 1, :) + println(f, std_out_array(openmx_rlat)) + println(f, length(k_data)) + for line in k_data + println(f,line) + end + idx_k = 1 + for i = 1:size(kpaths, 1) + pnkpts = num_ks[i] + kstart = kpaths[i][1:3] + kend = kpaths[i][4:6] + k_list = zeros(Float64,pnkpts,3) + for alpha = 1:3 + k_list[:,alpha] = genlist([kstart[alpha],kend[alpha],pnkpts]) + end + for j = 1:pnkpts + kvec = k_list[j,:] + println(f, num_band, " ", std_out_array(kvec)) + println(f, std_out_array(ev2Hartree * egvals[:, idx_k])) + idx_k += 1 + end + end + close(f) + elseif calc_job == "dos" + fermi_level = config["fermi_level"] + max_iter = config["max_iter"] + num_band = config["num_band"] + nkmesh = convert(Array{Int64,1}, config["kmesh"]) + ks = constructmeshkpts(nkmesh) + nks = size(ks, 2) + + egvals = zeros(Float64, num_band, nks) + begin_time = time() + for idx_k in 1:nks + kx, ky, kz = ks[:, idx_k] + + H_k = spzeros(default_dtype, norbits, norbits) + S_k = spzeros(default_dtype, norbits, norbits) + for R in keys(H_R) + H_k += H_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + S_k += S_R[R] * exp(im*2π*([kx, ky, kz]⋅R)) + end + S_k = (S_k + S_k') / 2 + H_k = (H_k + H_k') / 2 + if ill_project + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_sub_inv, egvec_sub = eigs(lm, nev=num_band, which=:LM, ritzvec=true, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval_sub = real(1 ./ egval_sub_inv) .+ (fermi_level) + + # orthogonalize the eigenvectors + egvec_sub_qr = qr(egvec_sub) + egvec_sub = convert(Matrix{default_dtype}, egvec_sub_qr.Q) + + S_k_sub = egvec_sub' * S_k * egvec_sub + (egval_S, egvec_S) = eigen(Hermitian(S_k_sub)) + # egvec_S: shape (num_basis, num_bands) + project_index = abs.(egval_S) .> ill_threshold + if sum(project_index) != length(project_index) + H_k_sub = egvec_sub' * H_k * egvec_sub + egvec_S = egvec_S[:, project_index] + @warn "ill-conditioned eigenvalues detected, projected out $(length(project_index) - sum(project_index)) eigenvalues" + H_k_sub = egvec_S' * H_k_sub * egvec_S + S_k_sub = egvec_S' * S_k_sub * egvec_S + (egval, egvec) = eigen(Hermitian(H_k_sub), Hermitian(S_k_sub)) + egval = vcat(egval, fill(1e4, length(project_index) - sum(project_index))) + egvec = egvec_S * egvec + egvec = egvec_sub * egvec + else + egval = egval_sub + end + else + lm, ps = construct_linear_map(Hermitian(H_k) - (fermi_level) * Hermitian(S_k), Hermitian(S_k)) + println("Time for No.$idx_k matrix factorization: ", time() - begin_time, "s") + egval_inv, egvec = eigs(lm, nev=num_band, which=:LM, ritzvec=false, maxiter=max_iter) + set_phase!(ps, Pardiso.RELEASE_ALL) + pardiso(ps) + egval = real(1 ./ egval_inv) .+ (fermi_level) + # egval = real(eigs(H_k, S_k, nev=num_band, sigma=(fermi_level + lowest_band), which=:LR, ritzvec=false, maxiter=max_iter)[1]) + end + egvals[:, idx_k] = egval + println("Time for solving No.$idx_k eigenvalues at k = ", [kx, ky, kz], ": ", time() - begin_time, "s") + end + + open(joinpath(parsed_args["output_dir"], "egvals.dat"), "w") do f + writedlm(f, egvals) + end + + ϵ = config["epsilon"] + ωs = genlist(config["omegas"]) + nωs = length(ωs) + dos = zeros(nωs) + factor = 1/((2π)^3*ϵ*√π) + for idx_k in 1:nks, idx_band in 1:num_band, (idx_ω, ω) in enumerate(ωs) + dos[idx_ω] += exp(-(egvals[idx_band, idx_k] - ω - fermi_level) ^ 2 / ϵ ^ 2) * factor + end + open(joinpath(parsed_args["output_dir"], "dos.dat"), "w") do f + writedlm(f, [ωs dos]) + end + end +end + + +main() diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py new file mode 100644 index 0000000000000000000000000000000000000000..46467f369e4bb9d6a43440871d924e32b1d84c15 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__init__.py @@ -0,0 +1,4 @@ +from .openmx_parse import OijLoad, GetEEiEij, openmx_parse_overlap +from .get_rc import get_rc +from .abacus_get_data import abacus_parse +from .siesta_get_data import siesta_parse diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/__init__.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..eae50e6edc01ecc02d4e68ecfd398da0f79dd8dc Binary files /dev/null and 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b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc new file mode 100644 index 0000000000000000000000000000000000000000..4d7a8c3dbdd7ad2cfad7809cdf425e8bb11ef17c Binary files /dev/null and b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/__pycache__/siesta_get_data.cpython-312.pyc differ diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl new file mode 100644 index 0000000000000000000000000000000000000000..0b041a28f5ed60ff3b06b4ba325668a5b53d3380 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/aims_get_data.jl @@ -0,0 +1,477 @@ +using JSON +using HDF5 +using LinearAlgebra +using DelimitedFiles +using StaticArrays +using ArgParse + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "NoTB.dat, basis-indices.out, geometry.in" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "" + arg_type = String + default = "./output" + "--save_overlap", "-s" + help = "" + arg_type = Bool + default = false + "--save_position", "-p" + help = "" + arg_type = Bool + default = false + end + return parse_args(s) +end +parsed_args = parse_commandline() + +input_dir = abspath(parsed_args["input_dir"]) +output_dir = abspath(parsed_args["output_dir"]) + +@assert isfile(joinpath(input_dir, "NoTB.dat")) +@assert isfile(joinpath(input_dir, "basis-indices.out")) +@assert isfile(joinpath(input_dir, "geometry.in")) + +# @info string("get data from: ", input_dir) +periodic_table = JSON.parsefile(joinpath(@__DIR__, "periodic_table.json")) +mkpath(output_dir) + +# The function parse_openmx below is come from "https://github.com/HopTB/HopTB.jl" +f = open(joinpath(input_dir, "NoTB.dat")) +# number of basis +@assert occursin("n_basis", readline(f)) # start +norbits = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +@assert occursin("n_ham", readline(f)) # start +nhams = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +@assert occursin("n_cell", readline(f)) # start +ncells = parse(Int64, readline(f)) +@assert occursin("end", readline(f)) # end +# lattice vector +@assert occursin("lattice_vector", readline(f)) # start +lat = Matrix{Float64}(I, 3, 3) +for i in 1:3 + lat[:, i] = map(x->parse(Float64, x), split(readline(f))) +end +@assert occursin("end", readline(f)) # end +# hamiltonian +@assert occursin("hamiltonian", readline(f)) # start +hamiltonian = zeros(nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + hamiltonian[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) +end +# overlaps +@assert occursin("overlap", readline(f)) # start +overlaps = zeros(nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + overlaps[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) +end +# index hamiltonian +@assert occursin("index_hamiltonian", readline(f)) # start +indexhamiltonian = zeros(Int64, ncells * norbits, 4) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + indexhamiltonian[i, :] = map(x->parse(Int64, x), ln) + i += 1 +end +# cell index +@assert occursin("cell_index", readline(f)) # start +cellindex = zeros(Int64, ncells, 3) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + if i <= ncells + cellindex[i, :] = map(x->parse(Int64, x), ln) + end + i += 1 +end +# column index hamiltonian +@assert occursin("column_index_hamiltonian", readline(f)) # start +columnindexhamiltonian = zeros(Int64, nhams) +i = 1 +while true + global i + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + columnindexhamiltonian[i:i + length(ln) - 1] = map(x->parse(Int64, x), ln) + i += length(ln) +end +# positions +positions = zeros(nhams, 3) +for dir in 1:3 + positionsdir = zeros(nhams) + @assert occursin("position", readline(f)) # start + readline(f) # skip direction + i = 1 + while true + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + positionsdir[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) + end + positions[:, dir] = positionsdir +end +if !eof(f) + spinful = true + soc_matrix = zeros(nhams, 3) + for dir in 1:3 + socdir = zeros(nhams) + @assert occursin("soc_matrix", readline(f)) # start + readline(f) # skip direction + i = 1 + while true + @assert !eof(f) + ln = split(readline(f)) + if occursin("end", ln[1]) break end + socdir[i:i + length(ln) - 1] = map(x->parse(Float64, x), ln) + i += length(ln) + end + soc_matrix[:, dir] = socdir + end +else + spinful = false +end +close(f) + +orbital_types = Array{Array{Int64,1},1}(undef, 0) +basis_dir = joinpath(input_dir, "basis-indices.out") +@assert ispath(basis_dir) +f = open(basis_dir) +readline(f) +@assert split(readline(f))[1] == "fn." +basis_indices = zeros(Int64, norbits, 4) +for index_orbit in 1:norbits + line = map(x->parse(Int64, x), split(readline(f))[[1, 3, 4, 5, 6]]) + @assert line[1] == index_orbit + basis_indices[index_orbit, :] = line[2:5] + # basis_indices: 1 ia, 2 n, 3 l, 4 m + if size(orbital_types, 1) < line[2] + orbital_type = Array{Int64,1}(undef, 0) + push!(orbital_types, orbital_type) + end + if line[4] == line[5] + push!(orbital_types[line[2]], line[4]) + end +end +nsites = size(orbital_types, 1) +site_norbits = (x->sum(x .* 2 .+ 1)).(orbital_types) * (1 + spinful) +@assert norbits == sum(site_norbits) +site_norbits_cumsum = cumsum(site_norbits) +site_indices = zeros(Int64, norbits) +for index_site in 1:nsites + if index_site == 1 + site_indices[1:site_norbits_cumsum[index_site]] .= index_site + else + site_indices[site_norbits_cumsum[index_site - 1] + 1:site_norbits_cumsum[index_site]] .= index_site + end +end +close(f) + +f = open(joinpath(input_dir, "geometry.in")) +# atom_frac_pos = zeros(Float64, 3, nsites) +element = Array{Int64,1}(undef, 0) +index_atom = 0 +while !eof(f) + line = split(readline(f)) + if size(line, 1) > 0 && line[1] == "atom_frac" + global index_atom + index_atom += 1 + # atom_frac_pos[:, index_atom] = map(x->parse(Float64, x), line[[2, 3, 4]]) + push!(element, periodic_table[line[5]]["Atomic no"]) + end +end +@assert index_atom == nsites +# site_positions = lat * atom_frac_pos +close(f) + +@info string("spinful: ", spinful) +# write to file +site_positions = fill(NaN, (3, nsites)) +overlaps_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() +positions_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() +R_list = Set{Vector{Int64}}() +if spinful + hamiltonians_dict = Dict{Array{Int64, 1}, Array{Complex{Float64}, 2}}() + @error "spinful not implemented yet" + σx = [0 1; 1 0] + σy = [0 -im; im 0] + σz = [1 0; 0 -1] + σ0 = [1 0; 0 1] + nm = TBModel{ComplexF64}(2*norbits, lat, isorthogonal=false) + # convention here is first half up (spin=0); second half down (spin=1). + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + for nspin in 0:1 + for mspin in 0:1 + sethopping!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + σ0[nspin + 1, mspin + 1] * hamiltonian[j] - + (σx[nspin + 1, mspin + 1] * soc_matrix[j, 1] + + σy[nspin + 1, mspin + 1] * soc_matrix[j, 2] + + σz[nspin + 1, mspin + 1] * soc_matrix[j, 3]) * im) + setoverlap!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + σ0[nspin + 1, mspin + 1] * overlaps[j]) + end + end + end + end + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + for nspin in 0:1 + for mspin in 0:1 + for dir in 1:3 + setposition!(nm, + cellindex[indexhamiltonian[i, 1], :], + columnindexhamiltonian[j] + norbits * nspin, + indexhamiltonian[i, 2] + norbits * mspin, + dir, + σ0[nspin + 1, mspin + 1] * positions[j, dir]) + end + end + end + end + end + return nm +else + hamiltonians_dict = Dict{Array{Int64, 1}, Array{Float64, 2}}() + + for i in 1:size(indexhamiltonian, 1) + for j in indexhamiltonian[i, 3]:indexhamiltonian[i, 4] + R = cellindex[indexhamiltonian[i, 1], :] + push!(R_list, SVector{3, Int64}(R)) + orbital_i_whole = columnindexhamiltonian[j] + orbital_j_whole = indexhamiltonian[i, 2] + site_i = site_indices[orbital_i_whole] + site_j = site_indices[orbital_j_whole] + block_matrix_i = orbital_i_whole - site_norbits_cumsum[site_i] + site_norbits[site_i] + block_matrix_j = orbital_j_whole - site_norbits_cumsum[site_j] + site_norbits[site_j] + key = cat(dims=1, R, site_i, site_j) + key_inv = cat(dims=1, -R, site_j, site_i) + + mi = 0 + mj = 0 + # p-orbital + if basis_indices[orbital_i_whole, 3] == 1 + if basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 1 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += 1 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += -2 + mi = 1 + end + end + if basis_indices[orbital_j_whole, 3] == 1 + if basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 1 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += 1 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += -2 + mj = 1 + end + end + # d-orbital + if basis_indices[orbital_i_whole, 3] == 2 + if basis_indices[orbital_i_whole, 4] == -2 + block_matrix_i += 2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += -2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += 0 + mi = 1 + elseif basis_indices[orbital_i_whole, 4] == 2 + block_matrix_i += -3 + mi = 0 + end + end + if basis_indices[orbital_j_whole, 3] == 2 + if basis_indices[orbital_j_whole, 4] == -2 + block_matrix_j += 2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += -2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += 0 + mj = 1 + elseif basis_indices[orbital_j_whole, 4] == 2 + block_matrix_j += -3 + mj = 0 + end + end + # f-orbital + if basis_indices[orbital_i_whole, 3] == 3 + if basis_indices[orbital_i_whole, 4] == -3 + block_matrix_i += 6 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -2 + block_matrix_i += 3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == -1 + block_matrix_i += 0 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 0 + block_matrix_i += -3 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 1 + block_matrix_i += -3 + mi = 1 + elseif basis_indices[orbital_i_whole, 4] == 2 + block_matrix_i += -2 + mi = 0 + elseif basis_indices[orbital_i_whole, 4] == 3 + block_matrix_i += -1 + mi = 1 + end + end + if basis_indices[orbital_j_whole, 3] == 3 + if basis_indices[orbital_j_whole, 4] == -3 + block_matrix_j += 6 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -2 + block_matrix_j += 3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == -1 + block_matrix_j += 0 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 0 + block_matrix_j += -3 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 1 + block_matrix_j += -3 + mj = 1 + elseif basis_indices[orbital_j_whole, 4] == 2 + block_matrix_j += -2 + mj = 0 + elseif basis_indices[orbital_j_whole, 4] == 3 + block_matrix_j += -1 + mj = 1 + end + end + if (basis_indices[orbital_i_whole, 3] > 3) || (basis_indices[orbital_j_whole, 3] > 3) + @error("The case of l>3 is not implemented") + end + + if !(key ∈ keys(hamiltonians_dict)) + # overlaps_dict[key] = fill(convert(Float64, NaN), (site_norbits[site_i], site_norbits[site_j])) + overlaps_dict[key] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + hamiltonians_dict[key] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + for direction in 1:3 + positions_dict[cat(dims=1, key, direction)] = zeros(Float64, site_norbits[site_i], site_norbits[site_j]) + end + end + if !(key_inv ∈ keys(hamiltonians_dict)) + overlaps_dict[key_inv] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + hamiltonians_dict[key_inv] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + for direction in 1:3 + positions_dict[cat(dims=1, key_inv, direction)] = zeros(Float64, site_norbits[site_j], site_norbits[site_i]) + end + end + overlaps_dict[key][block_matrix_i, block_matrix_j] = overlaps[j] * (-1) ^ (mi + mj) + hamiltonians_dict[key][block_matrix_i, block_matrix_j] = hamiltonian[j] * (-1) ^ (mi + mj) + for direction in 1:3 + positions_dict[cat(dims=1, key, direction)][block_matrix_i, block_matrix_j] = positions[j, direction] * (-1) ^ (mi + mj) + end + + overlaps_dict[key_inv][block_matrix_j, block_matrix_i] = overlaps[j] * (-1) ^ (mi + mj) + hamiltonians_dict[key_inv][block_matrix_j, block_matrix_i] = hamiltonian[j] * (-1) ^ (mi + mj) + for direction in 1:3 + positions_dict[cat(dims=1, key_inv, direction)][block_matrix_j, block_matrix_i] = positions[j, direction] * (-1) ^ (mi + mj) + if (R == [0, 0, 0]) && (block_matrix_i == block_matrix_j) && isnan(site_positions[direction, site_i]) + site_positions[direction, site_i] = positions[j, direction] + end + end + end + end +end + +if parsed_args["save_overlap"] + h5open(joinpath(output_dir, "overlaps.h5"), "w") do fid + for (key, overlap) in overlaps_dict + write(fid, string(key), permutedims(overlap)) + end + end +end +h5open(joinpath(output_dir, "hamiltonians.h5"), "w") do fid + for (key, hamiltonian) in hamiltonians_dict + write(fid, string(key), permutedims(hamiltonian)) # npz似乎为julia专门做了个转置而h5没有做 + end +end +if parsed_args["save_position"] + h5open(joinpath(output_dir, "positions.h5"), "w") do fid + for (key, position) in positions_dict + write(fid, string(key), permutedims(position)) # npz似乎为julia专门做了个转置而h5没有做 + end + end +end + +open(joinpath(output_dir, "orbital_types.dat"), "w") do f + writedlm(f, orbital_types) +end +open(joinpath(output_dir, "lat.dat"), "w") do f + writedlm(f, lat) +end +rlat = 2pi * inv(lat)' +open(joinpath(output_dir, "rlat.dat"), "w") do f + writedlm(f, rlat) +end +open(joinpath(output_dir, "site_positions.dat"), "w") do f + writedlm(f, site_positions) +end +R_list = collect(R_list) +open(joinpath(output_dir, "R_list.dat"), "w") do f + writedlm(f, R_list) +end +info_dict = Dict( + "isspinful" => spinful + ) +open(joinpath(output_dir, "info.json"), "w") do f + write(f, json(info_dict, 4)) +end +open(joinpath(output_dir, "element.dat"), "w") do f + writedlm(f, element) +end diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py new file mode 100644 index 0000000000000000000000000000000000000000..70414629f6a04cee25081a124ce26ea1f0c80143 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/get_rc.py @@ -0,0 +1,165 @@ +import os +import json + +import h5py +import numpy as np +import torch + + +class Neighbours: + def __init__(self): + self.Rs = [] + self.dists = [] + self.eijs = [] + self.indices = [] + + def __str__(self): + return 'Rs: {}\ndists: {}\neijs: {}\nindices: {}'.format( + self.Rs, self.dists, self.indices, self.eijs) + + +def _get_local_coordinate(eij, neighbours_i, gen_rc_idx=False, atom_j=None, atom_j_R=None, r2_rand=False): + if gen_rc_idx: + rc_idx = np.full(8, np.nan, dtype=np.int32) + assert r2_rand is False + assert atom_j is not None, 'atom_j must be specified when gen_rc_idx is True' + assert atom_j_R is not None, 'atom_j_R must be specified when gen_rc_idx is True' + else: + rc_idx = None + if r2_rand: + r2_list = [] + + if not np.allclose(eij.detach(), torch.zeros_like(eij)): + r1 = eij + if gen_rc_idx: + rc_idx[0] = atom_j + rc_idx[1:4] = atom_j_R + else: + r1 = neighbours_i.eijs[1] + if gen_rc_idx: + rc_idx[0] = neighbours_i.indices[1] + rc_idx[1:4] = neighbours_i.Rs[1] + r2_flag = None + for r2, r2_index, r2_R in zip(neighbours_i.eijs[1:], neighbours_i.indices[1:], neighbours_i.Rs[1:]): + if torch.norm(torch.cross(r1, r2)) > 1e-6: + if gen_rc_idx: + rc_idx[4] = r2_index + rc_idx[5:8] = r2_R + r2_flag = True + if r2_rand: + if (len(r2_list) == 0) or (torch.norm(r2_list[0]) + 0.5 > torch.norm(r2)): + r2_list.append(r2) + else: + break + else: + break + assert r2_flag is not None, "There is no linear independent chemical bond in the Rcut range, this may be caused by a too small Rcut or the structure is 1D" + if r2_rand: + # print(f"r2 is randomly chosen from {len(r2_list)} candidates") + r2 = r2_list[np.random.randint(len(r2_list))] + local_coordinate_1 = r1 / torch.norm(r1) + local_coordinate_2 = torch.cross(r1, r2) / torch.norm(torch.cross(r1, r2)) + local_coordinate_3 = torch.cross(local_coordinate_1, local_coordinate_2) + return torch.stack([local_coordinate_1, local_coordinate_2, local_coordinate_3], dim=-1), rc_idx + + +def get_rc(input_dir, output_dir, radius, r2_rand=False, gen_rc_idx=False, gen_rc_by_idx="", create_from_DFT=True, neighbour_file='overlaps.h5', if_require_grad=False, cart_coords=None): + if not if_require_grad: + assert os.path.exists(os.path.join(input_dir, 'site_positions.dat')), 'No site_positions.dat found in {}'.format(input_dir) + cart_coords = torch.tensor(np.loadtxt(os.path.join(input_dir, 'site_positions.dat')).T) + else: + assert cart_coords is not None, 'cart_coords must be provided if "if_require_grad" is True' + assert os.path.exists(os.path.join(input_dir, 'lat.dat')), 'No lat.dat found in {}'.format(input_dir) + lattice = torch.tensor(np.loadtxt(os.path.join(input_dir, 'lat.dat')).T, dtype=cart_coords.dtype) + + rc_dict = {} + if gen_rc_idx: + assert r2_rand is False, 'r2_rand must be False when gen_rc_idx is True' + assert gen_rc_by_idx == "", 'gen_rc_by_idx must be "" when gen_rc_idx is True' + rc_idx_dict = {} + neighbours_dict = {} + if gen_rc_by_idx != "": + # print(f'get local coordinate using {os.path.join(gen_rc_by_idx, "rc_idx.h5")} from: {input_dir}') + assert os.path.exists(os.path.join(gen_rc_by_idx, "rc_idx.h5")), 'Atomic indices for constructing rc rc_idx.h5 is not found in {}'.format(gen_rc_by_idx) + fid_rc_idx = h5py.File(os.path.join(gen_rc_by_idx, "rc_idx.h5"), 'r') + for key_str, rc_idx in fid_rc_idx.items(): + key = json.loads(key_str) + # R = torch.tensor([key[0], key[1], key[2]]) + atom_i = key[3] - 1 + cart_coords_i = cart_coords[atom_i] + + r1 = cart_coords[rc_idx[0]] + torch.tensor(rc_idx[1:4]).type(cart_coords.dtype) @ lattice - cart_coords_i + r2 = cart_coords[rc_idx[4]] + torch.tensor(rc_idx[5:8]).type(cart_coords.dtype) @ lattice - cart_coords_i + local_coordinate_1 = r1 / torch.norm(r1) + local_coordinate_2 = torch.cross(r1, r2) / torch.norm(torch.cross(r1, r2)) + local_coordinate_3 = torch.cross(local_coordinate_1, local_coordinate_2) + + rc_dict[key_str] = torch.stack([local_coordinate_1, local_coordinate_2, local_coordinate_3], dim=-1) + fid_rc_idx.close() + else: + # print("get local coordinate from:", input_dir) + if create_from_DFT: + assert os.path.exists(os.path.join(input_dir, neighbour_file)), 'No {} found in {}'.format(neighbour_file, input_dir) + fid_OLP = h5py.File(os.path.join(input_dir, neighbour_file), 'r') + for key_str in fid_OLP.keys(): + key = json.loads(key_str) + R = torch.tensor([key[0], key[1], key[2]]) + atom_i = key[3] - 1 + atom_j = key[4] - 1 + cart_coords_i = cart_coords[atom_i] + cart_coords_j = cart_coords[atom_j] + R.type(cart_coords.dtype) @ lattice + eij = cart_coords_j - cart_coords_i + dist = torch.norm(eij) + if radius > 0 and dist > radius: + continue + if atom_i not in neighbours_dict: + neighbours_dict[atom_i] = Neighbours() + neighbours_dict[atom_i].Rs.append(R) + neighbours_dict[atom_i].dists.append(dist) + neighbours_dict[atom_i].eijs.append(eij) + neighbours_dict[atom_i].indices.append(atom_j) + + for atom_i, neighbours_i in neighbours_dict.items(): + neighbours_i.Rs = torch.stack(neighbours_i.Rs) + neighbours_i.dists = torch.tensor(neighbours_i.dists, dtype=cart_coords.dtype) + neighbours_i.eijs = torch.stack(neighbours_i.eijs) + neighbours_i.indices = torch.tensor(neighbours_i.indices) + + neighbours_i.dists, sorted_index = torch.sort(neighbours_i.dists) + neighbours_i.Rs = neighbours_i.Rs[sorted_index] + neighbours_i.eijs = neighbours_i.eijs[sorted_index] + neighbours_i.indices = neighbours_i.indices[sorted_index] + + assert np.allclose(neighbours_i.eijs[0].detach(), torch.zeros_like(neighbours_i.eijs[0])), 'eijs[0] should be zero' + + for R, eij, atom_j, atom_j_R in zip(neighbours_i.Rs, neighbours_i.eijs, neighbours_i.indices, neighbours_i.Rs): + key_str = str(list([*R.tolist(), atom_i + 1, atom_j.item() + 1])) + if gen_rc_idx: + rc_dict[key_str], rc_idx_dict[key_str] = _get_local_coordinate(eij, neighbours_i, gen_rc_idx, atom_j, atom_j_R) + else: + rc_dict[key_str] = _get_local_coordinate(eij, neighbours_i, r2_rand=r2_rand)[0] + else: + raise NotImplementedError + + if create_from_DFT: + fid_OLP.close() + + if if_require_grad: + return rc_dict + else: + if os.path.exists(os.path.join(output_dir, 'rc_julia.h5')): + rc_old_flag = True + fid_rc_old = h5py.File(os.path.join(output_dir, 'rc_julia.h5'), 'r') + else: + rc_old_flag = False + fid_rc = h5py.File(os.path.join(output_dir, 'rc.h5'), 'w') + for k, v in rc_dict.items(): + if rc_old_flag: + assert np.allclose(v, fid_rc_old[k][...], atol=1e-4), f"{k}, {v}, {fid_rc_old[k][...]}" + fid_rc[k] = v + fid_rc.close() + if gen_rc_idx: + fid_rc_idx = h5py.File(os.path.join(output_dir, 'rc_idx.h5'), 'w') + for k, v in rc_idx_dict.items(): + fid_rc_idx[k] = v + fid_rc_idx.close() diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl new file mode 100644 index 0000000000000000000000000000000000000000..da6f4b53a45f0f17a8c895ccda35175a87dc0317 --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_get_data.jl @@ -0,0 +1,471 @@ +using StaticArrays +using LinearAlgebra +using HDF5 +using JSON +using DelimitedFiles +using Statistics +using ArgParse + +function parse_commandline() + s = ArgParseSettings() + @add_arg_table! s begin + "--input_dir", "-i" + help = "" + arg_type = String + default = "./" + "--output_dir", "-o" + help = "" + arg_type = String + default = "./output" + "--if_DM", "-d" + help = "" + arg_type = Bool + default = false + "--save_overlap", "-s" + help = "" + arg_type = Bool + default = false + end + return parse_args(s) +end +parsed_args = parse_commandline() + +# @info string("get data from: ", parsed_args["input_dir"]) +periodic_table = JSON.parsefile(joinpath(@__DIR__, "periodic_table.json")) + +#= +struct Site_list + R::Array{StaticArrays.SArray{Tuple{3},Int16,1,3},1} + site::Array{Int64,1} + pos::Array{Float64,2} +end + +function _cal_neighbour_site(e_ij::Array{Float64,2},Rcut::Float64) + r_ij = sum(dims=1,e_ij.^2)[1,:] + p = sortperm(r_ij) + j_cut = searchsorted(r_ij[p],Rcut^2).stop + return p[1:j_cut] +end + +function cal_neighbour_site(site_positions::Matrix{<:Real}, lat::Matrix{<:Real}, R_list::Union{Vector{SVector{3, Int64}}, Vector{Vector{Int64}}}, nsites::Int64, Rcut::Float64) + # writed by lihe + neighbour_site = Array{Site_list,1}([]) + # R_list = collect(keys(tm.hoppings)) + pos_R_list = map(R -> collect(lat * R), R_list) + pos_j_list = cat(dims=2, map(pos_R -> pos_R .+ site_positions, pos_R_list)...) + for site_i in 1:nsites + pos_i = site_positions[:, site_i] + e_ij = pos_j_list .- pos_i + p = _cal_neighbour_site(e_ij, Rcut) + R_ordered = R_list[map(x -> div(x + (nsites - 1), nsites),p)] + site_ordered = map(x -> mod(x - 1, nsites) + 1,p) + pos_ordered = e_ij[:,p] + @assert pos_ordered[:,1] ≈ [0,0,0] + push!(neighbour_site, Site_list(R_ordered, site_ordered, pos_ordered)) + end + return neighbour_site +end + +function _get_local_coordinate(e_ij::Array{Float64,1},site_list_i::Site_list) + if e_ij != [0,0,0] + r1 = e_ij + else + r1 = site_list_i.pos[:,2] + end + nsites_i = length(site_list_i.R) + r2 = [0,0,0] + for j in 1:nsites_i + r2 = site_list_i.pos[:,j] + if norm(cross(r1,r2)) != 0 + break + end + if j == nsites_i + for k in 1:3 + r2 = [[1,0,0],[0,1,0],[0,0,1]][k] + if norm(cross(r1,r2)) != 0 + break + end + end + end + end + if r2 == [0,0,0] + error("there is no linear independent chemical bond in the Rcut range, this may be caused by a too small Rcut or the structure is1D") + end + local_coordinate = zeros(Float64,(3,3)) + local_coordinate[:,1] = r1/norm(r1) + + local_coordinate[:,2] = cross(r1,r2)/norm(cross(r1,r2)) + local_coordinate[:,3] = cross(local_coordinate[:,1],local_coordinate[:,2]) + return local_coordinate +end + +function get_local_coordinates(site_positions::Matrix{<:Real}, lat::Matrix{<:Real}, R_list::Vector{SVector{3, Int64}}, Rcut::Float64)::Dict{Array{Int64,1},Array{Float64,2}} + nsites = size(site_positions, 2) + neighbour_site = cal_neighbour_site(site_positions, lat, R_list, nsites, Rcut) + local_coordinates = Dict{Array{Int64,1},Array{Float64,2}}() + for site_i = 1:nsites + site_list_i = neighbour_site[site_i] + nsites_i = length(site_list_i.R) + for j = 1:nsites_i + R = site_list_i.R[j]; site_j = site_list_i.site[j]; e_ij = site_list_i.pos[:,j] + local_coordinate = _get_local_coordinate(e_ij, site_list_i) + local_coordinates[cat(dims=1, R, site_i, site_j)] = local_coordinate + end + end + return local_coordinates +end +=# + +# The function parse_openmx below is come from "https://github.com/HopTB/HopTB.jl" +function parse_openmx(filepath::String; return_DM::Bool = false) + # define some helper functions for mixed structure of OpenMX binary data file. + function multiread(::Type{T}, f, size)::Vector{T} where T + ret = Vector{T}(undef, size) + read!(f, ret);ret + end + multiread(f, size) = multiread(Int32, f, size) + + function read_mixed_matrix(::Type{T}, f, dims::Vector{<:Integer}) where T + ret::Vector{Vector{T}} = [] + for i = dims; t = Vector{T}(undef, i);read!(f, t);push!(ret, t); end; ret + end + + function read_matrix_in_mixed_matrix(::Type{T}, f, spins, atomnum, FNAN, natn, Total_NumOrbs) where T + ret = Vector{Vector{Vector{Matrix{T}}}}(undef, spins) + for spin = 1:spins;t_spin = Vector{Vector{Matrix{T}}}(undef, atomnum) + for ai = 1:atomnum;t_ai = Vector{Matrix{T}}(undef, FNAN[ai]) + for aj_inner = 1:FNAN[ai] + t = Matrix{T}(undef, Total_NumOrbs[natn[ai][aj_inner]], Total_NumOrbs[ai]) + read!(f, t);t_ai[aj_inner] = t + end;t_spin[ai] = t_ai + end;ret[spin] = t_spin + end;return ret + end + read_matrix_in_mixed_matrix(f, spins, atomnum, FNAN, natn, Total_NumOrbs) = read_matrix_in_mixed_matrix(Float64, f, spins, atomnum, FNAN, natn, Total_NumOrbs) + + read_3d_vecs(::Type{T}, f, num) where T = reshape(multiread(T, f, 4 * num), 4, Int(num))[2:4,:] + read_3d_vecs(f, num) = read_3d_vecs(Float64, f, num) + # End of helper functions + + bound_multiread(T, size) = multiread(T, f, size) + bound_multiread(size) = multiread(f, size) + bound_read_mixed_matrix() = read_mixed_matrix(Int32, f, FNAN) + bound_read_matrix_in_mixed_matrix(spins) = read_matrix_in_mixed_matrix(f, spins, atomnum, FNAN, natn, Total_NumOrbs) + bound_read_3d_vecs(num) = read_3d_vecs(f, num) + bound_read_3d_vecs(::Type{T}, num) where T = read_3d_vecs(T, f, num) + # End of bound helper functions + + f = open(filepath) + atomnum, SpinP_switch, Catomnum, Latomnum, Ratomnum, TCpyCell, order_max = bound_multiread(7) + @assert (SpinP_switch >> 2) == 3 "DeepH-pack only supports OpenMX v3.9. Please check your OpenMX version" + SpinP_switch &= 0x03 + + atv, atv_ijk = bound_read_3d_vecs.([Float64,Int32], TCpyCell + 1) + + Total_NumOrbs, FNAN = bound_multiread.([atomnum,atomnum]) + FNAN .+= 1 + natn = bound_read_mixed_matrix() + ncn = ((x)->x .+ 1).(bound_read_mixed_matrix()) # These is to fix that atv and atv_ijk starts from 0 in original C code. + + tv, rtv, Gxyz = bound_read_3d_vecs.([3,3,atomnum]) + + Hk = bound_read_matrix_in_mixed_matrix(SpinP_switch + 1) + iHk = SpinP_switch == 3 ? bound_read_matrix_in_mixed_matrix(3) : nothing + OLP = bound_read_matrix_in_mixed_matrix(1)[1] + OLP_r = [] + for dir in 1:3, order in 1:order_max + t = bound_read_matrix_in_mixed_matrix(1)[1] + if order == 1 push!(OLP_r, t) end + end + OLP_p = bound_read_matrix_in_mixed_matrix(3) + DM = bound_read_matrix_in_mixed_matrix(SpinP_switch + 1) + iDM = bound_read_matrix_in_mixed_matrix(2) + solver = bound_multiread(1)[1] + chem_p, E_temp = bound_multiread(Float64, 2) + dipole_moment_core, dipole_moment_background = bound_multiread.(Float64, [3,3]) + Valence_Electrons, Total_SpinS = bound_multiread(Float64, 2) + dummy_blocks = bound_multiread(1)[1] + for i in 1:dummy_blocks + bound_multiread(UInt8, 256) + end + + # we suppose that the original output file(.out) was appended to the end of the scfout file. + function strip1(s::Vector{UInt8}) + startpos = 0 + for i = 1:length(s) + 1 + if i > length(s) || s[i] & 0x80 != 0 || !isspace(Char(s[i] & 0x7f)) + startpos = i + break + end + end + return s[startpos:end] + end + function startswith1(s::Vector{UInt8}, prefix::Vector{UInt8}) + return length(s) >= length(prefix) && s[1:length(prefix)] == prefix + end + function isnum(s::Char) + if s >= '1' && s <= '9' + return true + else + return false + end + end + + function isorb(s::Char) + if s in ['s','p','d','f'] + return true + else + return false + end + end + + function orbital_types_str2num(str::AbstractString) + orbs = split(str, isnum, keepempty = false) + nums = map(x->parse(Int, x), split(str, isorb, keepempty = false)) + orb2l = Dict("s" => 0, "p" => 1, "d" => 2, "f" => 3) + @assert length(orbs) == length(nums) + orbital_types = Array{Int64,1}(undef, 0) + for (orb, num) in zip(orbs, nums) + for i = 1:num + push!(orbital_types, orb2l[orb]) + end + end + return orbital_types + end + + function find_target_line(target_line::String) + target_line_UInt8 = Vector{UInt8}(target_line) + while !startswith1(strip1(Vector{UInt8}(readline(f))), target_line_UInt8) + if eof(f) + error(string(target_line, "not found. Please check if the .out file was appended to the end of .scfout file!")) + end + end + end + +# @info """get orbital setting of element:orbital_types_element::Dict{String,Array{Int64,1}} "element" => orbital_types""" + find_target_line("" + break + end + element = split(str)[1] + orbital_types_str = split(split(str)[2], "-")[2] + orbital_types_element[element] = orbital_types_str2num(orbital_types_str) + end + + +# @info "get Chemical potential (Hartree)" + find_target_line("(see also PRB 72, 045121(2005) for the energy contributions)") + readline(f) + readline(f) + readline(f) + str = split(readline(f)) + @assert "Chemical" == str[1] + @assert "potential" == str[2] + @assert "(Hartree)" == str[3] + ev2Hartree = 0.036749324533634074 + fermi_level = parse(Float64, str[length(str)])/ev2Hartree + + # @info "get Chemical potential (Hartree)" + # find_target_line("Eigenvalues (Hartree)") + # for i = 1:2;@assert readline(f) == "***********************************************************";end + # readline(f) + # str = split(readline(f)) + # ev2Hartree = 0.036749324533634074 + # fermi_level = parse(Float64, str[length(str)])/ev2Hartree + + +# @info "get Fractional coordinates & orbital types:" + find_target_line("Fractional coordinates of the final structure") + target_line = Vector{UInt8}("Fractional coordinates of the final structure") + for i = 1:2;@assert readline(f) == "***********************************************************";end + @assert readline(f) == "" + orbital_types = Array{Array{Int64,1},1}(undef, 0) #orbital_types + element = Array{Int64,1}(undef, 0) #orbital_types + atom_frac_pos = zeros(3, atomnum) #Fractional coordinates + for i = 1:atomnum + str = readline(f) + element_str = split(str)[2] + push!(orbital_types, orbital_types_element[element_str]) + m = match(r"^\s*\d+\s+\w+\s+([0-9+-.Ee]+)\s+([0-9+-.Ee]+)\s+([0-9+-.Ee]+)", str) + push!(element, periodic_table[element_str]["Atomic no"]) + atom_frac_pos[:,i] = ((x)->parse(Float64, x)).(m.captures) + end + atom_pos = tv * atom_frac_pos + close(f) + + # use the atom_pos to fix + # TODO: Persuade wangc to accept the following code, which seems hopeless and meaningless. + """ + for axis = 1:3 + ((x2, y2, z)->((x, y)->x .+= z * y).(x2, y2)).(OLP_r[axis], OLP, atom_pos[axis,:]) + end + """ + for axis in 1:3,i in 1:atomnum, j in 1:FNAN[i] + OLP_r[axis][i][j] .+= atom_pos[axis,i] * OLP[i][j] + end + + # fix type mismatch + atv_ijk = Matrix{Int64}(atv_ijk) + + if return_DM + return element, atomnum, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, tv, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, atom_pos, DM + else + return element, atomnum, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, tv, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, atom_pos, nothing + end +end + +function get_data(filepath_scfout::String, Rcut::Float64; if_DM::Bool = false) + element, nsites, SpinP_switch, atv, atv_ijk, Total_NumOrbs, FNAN, natn, ncn, lat, Hk, iHk, OLP, OLP_r, orbital_types, fermi_level, site_positions, DM = parse_openmx(filepath_scfout; return_DM=if_DM) + + for t in [Hk, iHk] + if t != nothing + ((x)->((y)->((z)->z .*= 27.2113845).(y)).(x)).(t) # Hartree to eV + end + end + site_positions .*= 0.529177249 # Bohr to Ang + lat .*= 0.529177249 # Bohr to Ang + + # get R_list + R_list = Set{Vector{Int64}}() + for atom_i in 1:nsites, index_nn_i in 1:FNAN[atom_i] + atom_j = natn[atom_i][index_nn_i] + R = atv_ijk[:, ncn[atom_i][index_nn_i]] + push!(R_list, SVector{3, Int64}(R)) + end + R_list = collect(R_list) + + # get neighbour_site + nsites = size(site_positions, 2) + # neighbour_site = cal_neighbour_site(site_positions, lat, R_list, nsites, Rcut) + # local_coordinates = Dict{Array{Int64, 1}, Array{Float64, 2}}() + + # process hamiltonian + norbits = sum(Total_NumOrbs) + overlaps = Dict{Array{Int64, 1}, Array{Float64, 2}}() + if SpinP_switch == 0 + spinful = false + hamiltonians = Dict{Array{Int64, 1}, Array{Float64, 2}}() + if if_DM + density_matrixs = Dict{Array{Int64, 1}, Array{Float64, 2}}() + else + density_matrixs = nothing + end + elseif SpinP_switch == 1 + error("Collinear spin is not supported currently") + elseif SpinP_switch == 3 + @assert if_DM == false + density_matrixs = nothing + spinful = true + for i in 1:length(Hk[4]),j in 1:length(Hk[4][i]) + Hk[4][i][j] += iHk[3][i][j] + iHk[3][i][j] = -Hk[4][i][j] + end + hamiltonians = Dict{Array{Int64, 1}, Array{Complex{Float64}, 2}}() + else + error("SpinP_switch is $SpinP_switch, rather than valid values 0, 1 or 3") + end + + for site_i in 1:nsites, index_nn_i in 1:FNAN[site_i] + site_j = natn[site_i][index_nn_i] + R = atv_ijk[:, ncn[site_i][index_nn_i]] + e_ij = lat * R + site_positions[:, site_j] - site_positions[:, site_i] + # if norm(e_ij) > Rcut + # continue + # end + key = cat(dims=1, R, site_i, site_j) + # site_list_i = neighbour_site[site_i] + # local_coordinate = _get_local_coordinate(e_ij, site_list_i) + # local_coordinates[key] = local_coordinate + + overlap = permutedims(OLP[site_i][index_nn_i]) + overlaps[key] = overlap + if SpinP_switch == 0 + hamiltonian = permutedims(Hk[1][site_i][index_nn_i]) + hamiltonians[key] = hamiltonian + if if_DM + density_matrix = permutedims(DM[1][site_i][index_nn_i]) + density_matrixs[key] = density_matrix + end + elseif SpinP_switch == 1 + error("Collinear spin is not supported currently") + elseif SpinP_switch == 3 + key_inv = cat(dims=1, -R, site_j, site_i) + + len_i_wo_spin = Total_NumOrbs[site_i] + len_j_wo_spin = Total_NumOrbs[site_j] + + if !(key in keys(hamiltonians)) + @assert !(key_inv in keys(hamiltonians)) + hamiltonians[key] = zeros(Complex{Float64}, len_i_wo_spin * 2, len_j_wo_spin * 2) + hamiltonians[key_inv] = zeros(Complex{Float64}, len_j_wo_spin * 2, len_i_wo_spin * 2) + end + for spini in 0:1,spinj in spini:1 + Hk_real, Hk_imag = spini == 0 ? spinj == 0 ? (Hk[1][site_i][index_nn_i], iHk[1][site_i][index_nn_i]) : (Hk[3][site_i][index_nn_i], Hk[4][site_i][index_nn_i]) : spinj == 0 ? (Hk[3][site_i][index_nn_i], iHk[3][site_i][index_nn_i]) : (Hk[2][site_i][index_nn_i], iHk[2][site_i][index_nn_i]) + hamiltonians[key][spini * len_i_wo_spin + 1 : (spini + 1) * len_i_wo_spin, spinj * len_j_wo_spin + 1 : (spinj + 1) * len_j_wo_spin] = permutedims(Hk_real) + im * permutedims(Hk_imag) + if spini == 0 && spinj == 1 + hamiltonians[key_inv][1 * len_j_wo_spin + 1 : (1 + 1) * len_j_wo_spin, 0 * len_i_wo_spin + 1 : (0 + 1) * len_i_wo_spin] = (permutedims(Hk_real) + im * permutedims(Hk_imag))' + end + end + else + error("SpinP_switch is $SpinP_switch, rather than valid values 0, 1 or 3") + end + end + + return element, overlaps, density_matrixs, hamiltonians, fermi_level, orbital_types, lat, site_positions, spinful, R_list +end + +parsed_args["input_dir"] = abspath(parsed_args["input_dir"]) +mkpath(parsed_args["output_dir"]) +cd(parsed_args["output_dir"]) + +element, overlaps, density_matrixs, hamiltonians, fermi_level, orbital_types, lat, site_positions, spinful, R_list = get_data(joinpath(parsed_args["input_dir"], "openmx.scfout"), -1.0; if_DM=parsed_args["if_DM"]) + +if parsed_args["if_DM"] + h5open("density_matrixs.h5", "w") do fid + for (key, density_matrix) in density_matrixs + write(fid, string(key), permutedims(density_matrix)) + end + end +end +if parsed_args["save_overlap"] + h5open("overlaps.h5", "w") do fid + for (key, overlap) in overlaps + write(fid, string(key), permutedims(overlap)) + end + end +end +h5open("hamiltonians.h5", "w") do fid + for (key, hamiltonian) in hamiltonians + write(fid, string(key), permutedims(hamiltonian)) + end +end + +info_dict = Dict( + "fermi_level" => fermi_level, + "isspinful" => spinful + ) +open("info.json", "w") do f + write(f, json(info_dict, 4)) +end +open("site_positions.dat", "w") do f + writedlm(f, site_positions) +end +open("R_list.dat", "w") do f + writedlm(f, R_list) +end +open("lat.dat", "w") do f + writedlm(f, lat) +end +rlat = 2pi * inv(lat)' +open("rlat.dat", "w") do f + writedlm(f, rlat) +end +open("orbital_types.dat", "w") do f + writedlm(f, orbital_types) +end +open("element.dat", "w") do f + writedlm(f, element) +end diff --git a/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py new file mode 100644 index 0000000000000000000000000000000000000000..83612ead536d5b9a7a1adf4140497006180494cd --- /dev/null +++ b/1_data_prepare/data/bands/uc/reconstruction/aohamiltonian/pred_ham_std/src/deeph/preprocess/openmx_parse.py @@ -0,0 +1,425 @@ +import os +import json +from math import pi + +import tqdm +import argparse +import h5py +import numpy as np +from pymatgen.core.structure import Structure + +from .abacus_get_data import periodic_table + +Hartree2Ev = 27.2113845 +Ev2Kcalmol = 23.061 +Bohr2R = 0.529177249 + + +def openmx_force_intferface(out_file_dir, save_dir=None, return_Etot=False, return_force=False): + with open(out_file_dir, 'r') as out_file: + lines = out_file.readlines() + for index_line, line in enumerate(lines): + if line.find('Total energy (Hartree) at MD = 1') != -1: + assert lines[index_line + 3].find("Uele.") != -1 + assert lines[index_line + 5].find("Ukin.") != -1 + assert lines[index_line + 7].find("UH1.") != -1 + assert lines[index_line + 8].find("Una.") != -1 + assert lines[index_line + 9].find("Unl.") != -1 + assert lines[index_line + 10].find("Uxc0.") != -1 + assert lines[index_line + 20].find("Utot.") != -1 + parse_E = lambda x: float(x.split()[-1]) + E_tot = parse_E(lines[index_line + 20]) * Hartree2Ev + E_kin = parse_E(lines[index_line + 5]) * Hartree2Ev + E_delta_ee = parse_E(lines[index_line + 7]) * Hartree2Ev + E_NA = parse_E(lines[index_line + 8]) * Hartree2Ev + E_NL = parse_E(lines[index_line + 9]) * Hartree2Ev + E_xc = parse_E(lines[index_line + 10]) * 2 * Hartree2Ev + if save_dir is not None: + with open(os.path.join(save_dir, "openmx_E.json"), 'w') as E_file: + json.dump({ + "Total energy": E_tot, + "E_kin": E_kin, + "E_delta_ee": E_delta_ee, + "E_NA": E_NA, + "E_NL": E_NL, + "E_xc": E_xc + }, E_file) + if line.find('xyz-coordinates (Ang) and forces (Hartree/Bohr)') != -1: + assert lines[index_line + 4].find("') != -1: + flag_read_orbital = False + if flag_read_orbital: + element = line.split()[0] + orbital_str = (line.split()[1]).split('-')[-1] + l_list = [] + assert len(orbital_str) % 2 == 0 + for index_str in range(len(orbital_str) // 2): + l_list.extend([orbital2l[orbital_str[index_str * 2]]] * int(orbital_str[index_str * 2 + 1])) + orbital_dict[element] = l_list + if line.find(' len(orb_indx)-1: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + break + if orb_indx[i, 0] != orb_indx[i, 15]: + for j in range(4): + for _ in range(int(atom_orb_cnt[j]/(2*j+1))): + orb_type_f.write('{} '.format(j)) + orb_type_f.write('\n') + break + + # yields key for *.h5 file + orb2deephorb = np.zeros((len(orb_indx), 5)) + atom_current = 1 + orb_atom_current = np.empty((0)) # stores orbitals' id in siesta, n, l, m and z, will be reshaped into orb*5 + t = 0 + for i in range(len(orb_indx)): + orb_atom_current = np.append(orb_atom_current, i) + orb_atom_current = np.append(orb_atom_current, orb_indx[i,5:9]) + if i != len(orb_indx)-1 : + if orb_indx[i+1,1] != atom_current: + orb_atom_current = np.reshape(orb_atom_current,((int(len(orb_atom_current)/5),5))) + for j in range(len(orb_atom_current)): + if orb_atom_current[j,2] == 1: #p + if orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 2: #d + if orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 3: #f + if orb_atom_current[j,3] == -3: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = -1 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = 3 + elif orb_atom_current[j,3] == 3: + orb_atom_current[j,3] = -3 + sort_index = np.zeros(len(orb_atom_current)) + for j in range(len(orb_atom_current)): + sort_index[j] = orb_atom_current[j,3] + 10 * orb_atom_current[j,4] + 100 * orb_atom_current[j,1] + 1000 * orb_atom_current[j,2] + orb_order = np.argsort(sort_index) + tmpt = np.empty(len(orb_order)) + for j in range(len(orb_order)): + tmpt[orb_order[j]] = j + orb_order = tmpt + for j in range(len(orb_atom_current)): + orb2deephorb[t,0:3] = np.round(orb_indx[t,12:15]) + orb2deephorb[t,3] = ia2Riua[int(orb_indx[t,1])-1,3] + orb2deephorb[t,4] = int(orb_order[j]) + t += 1 + atom_current += 1 + orb_atom_current = np.empty((0)) + + orb_atom_current = np.reshape(orb_atom_current,((int(len(orb_atom_current)/5),5))) + for j in range(len(orb_atom_current)): + if orb_atom_current[j,2] == 1: + if orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 2: + if orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = -1 + if orb_atom_current[j,2] == 3: #f + if orb_atom_current[j,3] == -3: + orb_atom_current[j,3] = 0 + elif orb_atom_current[j,3] == -2: + orb_atom_current[j,3] = 1 + elif orb_atom_current[j,3] == -1: + orb_atom_current[j,3] = -1 + elif orb_atom_current[j,3] == 0: + orb_atom_current[j,3] = 2 + elif orb_atom_current[j,3] == 1: + orb_atom_current[j,3] = -2 + elif orb_atom_current[j,3] == 2: + orb_atom_current[j,3] = 3 + elif orb_atom_current[j,3] == 3: + orb_atom_current[j,3] = -3 + sort_index = np.zeros(len(orb_atom_current)) + for j in range(len(orb_atom_current)): + sort_index[j] = orb_atom_current[j,3] + 10 * orb_atom_current[j,4] + 100 * orb_atom_current[j,1] + 1000 * orb_atom_current[j,2] + orb_order = np.argsort(sort_index) + tmpt = np.empty(len(orb_order)) + for j in range(len(orb_order)): + tmpt[orb_order[j]] = j + orb_order = tmpt + for j in range(len(orb_atom_current)): + orb2deephorb[t,0:3] = np.round(orb_indx[t,12:15]) + orb2deephorb[t,3] = ia2Riua[int(orb_indx[t,1])-1,3] + orb2deephorb[t,4] = int(orb_order[j]) + t += 1 + + # Read Useful info of HSX, We only need H and S from this file, but due to structure of fortran unformatted, extra information must be read + f = FortranFile('{}/{}.HSX'.format(input_path,system_name), 'r') + tmpt = f.read_ints() # no_u, no_s, nspin, nh + no_u = tmpt[0] + no_s = tmpt[1] + nspin = tmpt[2] + nh = tmpt[3] + tmpt = f.read_ints() # gamma + tmpt = f.read_ints() # indxuo + tmpt = f.read_ints() # numh + maxnumh = max(tmpt) + listh = np.zeros((no_u, maxnumh),dtype=int) + for i in range(no_u): + tmpt=f.read_ints() # listh + for j in range(len(tmpt)): + listh[i,j] = tmpt[j] + + # finds set of connected atoms + connected_atoms = set() + for i in range(no_u): + for j in range(maxnumh): + if listh[i,j] == 0: + #print(j) + break + else: + atom_1 = int(orb2deephorb[i,3])#orbit i belongs to atom_1 + atom_2 = int(orb2deephorb[listh[i,j]-1,3])# orbit j belongs to atom_2 + Rijk = orb2deephorb[listh[i,j]-1,0:3] + Rijk = Rijk.astype(int) + connected_atoms = connected_atoms | set(['[{}, {}, {}, {}, {}]'.format(Rijk[0],Rijk[1],Rijk[2],atom_1,atom_2)]) + + + H_block_sparse = dict() + for atom_pair in connected_atoms: + H_block_sparse[atom_pair] = [] + # converts csr-like matrix into coo form in atomic pairs + for i in range(nspin): + for j in range(no_u): + tmpt=f.read_reals(dtype=' atom2nu[int(orb_indx[i,1])-1]: + atom2nu[int(orb_indx[i,1]-1)] = int(orb_indx[i,4]) + + # converts coo sparse matrix into full matrix + for Rijkab in H_block_sparse.keys(): + sparse_form = H_block_sparse[Rijkab] + ia1 = int(Rijkab[1:-1].split(',')[3]) + ia2 = int(Rijkab[1:-1].split(',')[4]) + tmpt = np.zeros((int(atom2nu[ia1-1]),int(atom2nu[ia2-1]))) + for i in range(len(sparse_form)): + tmpt[int(sparse_form[i][0]),int(sparse_form[i][1])]=sparse_form[i][2]/0.036749324533634074/2 + H_block_sparse[Rijkab]=tmpt + f.close() + f = h5py.File('{}/hamiltonians.h5'.format(output_path),'w') + for Rijkab in H_block_sparse.keys(): + f[Rijkab] = H_block_sparse[Rijkab] + + for Rijkab in S_block_sparse.keys(): + sparse_form = S_block_sparse[Rijkab] + ia1 = int(Rijkab[1:-1].split(',')[3]) + ia2 = int(Rijkab[1:-1].split(',')[4]) + tmpt = np.zeros((int(atom2nu[ia1-1]),int(atom2nu[ia2-1]))) + for i in range(len(sparse_form)): + tmpt[int(sparse_form[i][0]),int(sparse_form[i][1])]=sparse_form[i][2] + S_block_sparse[Rijkab]=tmpt + + f.close() + f = h5py.File('{}/overlaps.h5'.format(output_path),'w') + for Rijkab in S_block_sparse.keys(): + f[Rijkab] = S_block_sparse[Rijkab] + f.close() diff --git a/1_data_prepare/data/bands/uc/scf/_ph0/diamond.phsave/control_ph.xml b/1_data_prepare/data/bands/uc/scf/_ph0/diamond.phsave/control_ph.xml new file mode 100644 index 0000000000000000000000000000000000000000..c28f7021b151f396588407709b574f611bb4eb58 --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/_ph0/diamond.phsave/control_ph.xml @@ -0,0 +1,27 @@ + + +
+ + +
+ + false + false + true + false + false + false + false + false + false + + + + 1 + + + + 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 + + + diff --git a/1_data_prepare/data/bands/uc/scf/_ph0/diamond.phsave/dynmat.1.0.xml b/1_data_prepare/data/bands/uc/scf/_ph0/diamond.phsave/dynmat.1.0.xml new file mode 100644 index 0000000000000000000000000000000000000000..5b66cdbc7713f639d0f164db56889f97823a47ee --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/_ph0/diamond.phsave/dynmat.1.0.xml @@ -0,0 +1,46 @@ + + + + true + + + + 3.484598408489698E+01 -6.312196590787640E-18 + 8.690241036524503E-01 1.237663837087336E-17 + -5.385920672984279E-01 6.576775186042414E-18 + 1.645097960512737E-07 -5.203867086925237E-15 + -5.762795053931846E-07 -7.551703331487875E-16 + 3.263126217567525E-07 -2.035118353263037E-15 + 8.690241036524511E-01 1.237663837086976E-17 + 3.305386352685629E+01 -2.813197574806354E-17 + 2.463623983376761E+00 6.849623145749403E-18 + -2.218325921036698E-07 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0.70710678 -0.00000000 1.0 + 0.12963624 0.70710678 -0.00000000 1.0 + 0.14142136 0.70710678 -0.00000000 1.0 + 0.15320647 0.70710678 -0.00000000 1.0 + 0.16499158 0.70710678 -0.00000000 1.0 + 0.17677670 0.70710678 0.00000000 1.0 + 0.18856181 0.70710678 0.00000000 1.0 + 0.20034692 0.70710678 0.00000000 1.0 + 0.21213203 0.70710678 0.00000000 1.0 + 0.22391715 0.70710678 -0.00000000 1.0 + 0.23570226 0.70710678 0.00000000 1.0 + 0.24748737 0.70710678 -0.00000000 1.0 + 0.25927249 0.70710678 -0.00000000 1.0 + 0.27105760 0.70710678 0.00000000 1.0 + 0.28284271 0.70710678 0.00000000 1.0 + 0.29462783 0.70710678 -0.00000000 1.0 + 0.30641294 0.70710678 -0.00000000 1.0 + 0.31819805 0.70710678 0.00000000 1.0 + 0.32998316 0.70710678 -0.00000000 1.0 + 0.34176828 0.70710678 0.00000000 1.0 + 0.35355339 0.70710678 0.00000000 1.0 + 0.35944595 0.70121422 0.00000000 1.0 + 0.36533850 0.69532167 0.00000000 1.0 + 0.37123106 0.68942911 0.00000000 1.0 + 0.37712362 0.68353656 0.00000000 1.0 + 0.38301617 0.67764400 0.00000000 1.0 + 0.38890873 0.67175144 0.00000000 1.0 + 0.39480129 0.66585889 0.00000000 1.0 + 0.40069384 0.65996633 0.00000000 1.0 + 0.40658640 0.65407377 0.00000000 1.0 + 0.41247896 0.64818122 0.00000000 1.0 + 0.41837151 0.64228866 0.00000000 1.0 + 0.42426407 0.63639610 0.00000000 1.0 + 0.43015663 0.63050355 0.00000000 1.0 + 0.43604918 0.62461099 0.00000000 1.0 + 0.44194174 0.61871843 0.00000000 1.0 + 0.44783429 0.61282588 0.00000000 1.0 + 0.45372685 0.60693332 0.00000000 1.0 + 0.45961941 0.60104076 0.00000000 1.0 + 0.46551196 0.59514821 0.00000000 1.0 + 0.47140452 0.58925565 0.00000000 1.0 + 0.47729708 0.58336309 0.00000000 1.0 + 0.48318963 0.57747054 0.00000000 1.0 + 0.48908219 0.57157798 0.00000000 1.0 + 0.49497475 0.56568542 0.00000000 1.0 + 0.50086730 0.55979287 0.00000000 1.0 + 0.50675986 0.55390031 0.00000000 1.0 + 0.51265242 0.54800776 0.00000000 1.0 + 0.51854497 0.54211520 0.00000000 1.0 + 0.52443753 0.53622264 0.00000000 1.0 + 0.53033009 0.53033009 0.00000000 1.0 + 0.51265242 0.51265242 0.00000000 1.0 + 0.49497475 0.49497475 -0.00000000 1.0 + 0.47729708 0.47729708 0.00000000 1.0 + 0.45961941 0.45961941 0.00000000 1.0 + 0.44194174 0.44194174 0.00000000 1.0 + 0.42426407 0.42426407 -0.00000000 1.0 + 0.40658640 0.40658640 -0.00000000 1.0 + 0.38890873 0.38890873 0.00000000 1.0 + 0.37123106 0.37123106 0.00000000 1.0 + 0.35355339 0.35355339 0.00000000 1.0 + 0.33587572 0.33587572 0.00000000 1.0 + 0.31819805 0.31819805 -0.00000000 1.0 + 0.30052038 0.30052038 -0.00000000 1.0 + 0.28284271 0.28284271 0.00000000 1.0 + 0.26516504 0.26516504 0.00000000 1.0 + 0.24748737 0.24748737 -0.00000000 1.0 + 0.22980970 0.22980970 0.00000000 1.0 + 0.21213203 0.21213203 0.00000000 1.0 + 0.19445436 0.19445436 0.00000000 1.0 + 0.17677670 0.17677670 0.00000000 1.0 + 0.15909903 0.15909903 -0.00000000 1.0 + 0.14142136 0.14142136 -0.00000000 1.0 + 0.12374369 0.12374369 -0.00000000 1.0 + 0.10606602 0.10606602 0.00000000 1.0 + 0.08838835 0.08838835 0.00000000 1.0 + 0.07071068 0.07071068 -0.00000000 1.0 + 0.05303301 0.05303301 0.00000000 1.0 + 0.03535534 0.03535534 -0.00000000 1.0 + 0.01767767 0.01767767 -0.00000000 1.0 + 0.00000000 0.00000000 0.00000000 1.0 + 0.01178511 0.01178511 0.01178511 1.0 + 0.02357023 0.02357023 0.02357023 1.0 + 0.03535534 0.03535534 0.03535534 1.0 + 0.04714045 0.04714045 0.04714045 1.0 + 0.05892557 0.05892557 0.05892557 1.0 + 0.07071068 0.07071068 0.07071068 1.0 + 0.08249579 0.08249579 0.08249579 1.0 + 0.09428090 0.09428090 0.09428090 1.0 + 0.10606602 0.10606602 0.10606602 1.0 + 0.11785113 0.11785113 0.11785113 1.0 + 0.12963624 0.12963624 0.12963624 1.0 + 0.14142136 0.14142136 0.14142136 1.0 + 0.15320647 0.15320647 0.15320647 1.0 + 0.16499158 0.16499158 0.16499158 1.0 + 0.17677670 0.17677670 0.17677670 1.0 + 0.18856181 0.18856181 0.18856181 1.0 + 0.20034692 0.20034692 0.20034692 1.0 + 0.21213203 0.21213203 0.21213203 1.0 + 0.22391715 0.22391715 0.22391715 1.0 + 0.23570226 0.23570226 0.23570226 1.0 + 0.24748737 0.24748737 0.24748737 1.0 + 0.25927249 0.25927249 0.25927249 1.0 + 0.27105760 0.27105760 0.27105760 1.0 + 0.28284271 0.28284271 0.28284271 1.0 + 0.29462783 0.29462783 0.29462783 1.0 + 0.30641294 0.30641294 0.30641294 1.0 + 0.31819805 0.31819805 0.31819805 1.0 + 0.32998316 0.32998316 0.32998316 1.0 + 0.34176828 0.34176828 0.34176828 1.0 + 0.35355339 0.35355339 0.35355339 1.0 diff --git a/1_data_prepare/data/bands/uc/scf/bands.out b/1_data_prepare/data/bands/uc/scf/bands.out new file mode 100644 index 0000000000000000000000000000000000000000..f52f5233808134f3b59817cb3d387006cb2c4702 --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/bands.out @@ -0,0 +1,168 @@ + + Program PWSCF v.7.2 starts on 1Mar2026 at 12: 7: 4 + + 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 + 12762 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 + + Atomic positions and unit cell read from directory: + ./diamond.save/ + + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + 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 47 47 15 613 613 111 + Max 48 48 16 615 615 114 + Sum 379 379 121 4909 4909 893 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.7407 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 20 + kinetic-energy cutoff = 60.0000 Ry + charge density cutoff = 240.0000 Ry + Exchange-correlation= PBE + ( 1 4 3 4 0 0 0) + + celldm(1)= 6.740653 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 0.500000 0.500000 ) + a(2) = ( 0.500000 0.000000 0.500000 ) + a(3) = ( 0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 1.000000 1.000000 ) + b(2) = ( 1.000000 -1.000000 1.000000 ) + b(3) = ( 1.000000 1.000000 -1.000000 ) + + + 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) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 331 + + Number of k-points >= 100: set verbosity='high' to print them. + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Estimated max dynamical RAM per process > 0.77 MB + + Estimated total dynamical RAM > 6.14 MB + + The potential is recalculated from file : + ./diamond.save/charge-density + + Starting wfcs are 8 randomized atomic wfcs + 12 random wfcs + + Band Structure Calculation + Davidson diagonalization with overlap + + ethr = 1.25E-08, avg # of iterations = 18.9 + + total cpu time spent up to now is 9.0 secs + + End of band structure calculation + + Number of k-points >= 100: set verbosity='high' to print the bands. + + Writing all to output data dir ./diamond.save/ + + init_run : 0.01s CPU 0.01s WALL ( 1 calls) + electrons : 6.81s CPU 8.92s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.00s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 6.81s CPU 8.92s WALL ( 1 calls) + v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) + + Called by c_bands: + init_us_2 : 0.01s CPU 0.01s WALL ( 331 calls) + init_us_2:cp : 0.01s CPU 0.01s WALL ( 331 calls) + cegterg : 6.38s CPU 8.32s WALL ( 408 calls) + + Called by *egterg: + cdiaghg : 1.79s CPU 2.18s WALL ( 6598 calls) + h_psi : 4.26s CPU 5.77s WALL ( 7006 calls) + g_psi : 0.02s CPU 0.03s WALL ( 6267 calls) + + Called by h_psi: + h_psi:calbec : 0.12s CPU 0.17s WALL ( 7006 calls) + vloc_psi : 4.02s CPU 5.44s WALL ( 7006 calls) + add_vuspsi : 0.05s CPU 0.07s WALL ( 7006 calls) + + General routines + calbec : 0.10s CPU 0.14s WALL ( 7006 calls) + fft : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 3.61s CPU 4.89s WALL ( 162512 calls) + davcio : 0.02s CPU 0.03s WALL ( 662 calls) + + Parallel routines + + PWSCF : 6.97s CPU 9.21s WALL + + + This run was terminated on: 12: 7:13 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/bands/uc/scf/bands_pp.in b/1_data_prepare/data/bands/uc/scf/bands_pp.in new file mode 100644 index 0000000000000000000000000000000000000000..cc69d0c2e63096f9f1a225965ad22dfbbbd2c7ee --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/bands_pp.in @@ -0,0 +1,5 @@ +&BANDS + prefix = 'diamond' + outdir = './' + filband = 'bands.dat' +/ diff --git a/1_data_prepare/data/bands/uc/scf/bands_pp.out b/1_data_prepare/data/bands/uc/scf/bands_pp.out new file mode 100644 index 0000000000000000000000000000000000000000..f2f53f03f3543e1043cbe2c28ab0d92702d41b3f --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/bands_pp.out @@ -0,0 +1,7072 @@ + + Program BANDS v.7.2 starts on 1Mar2026 at 12: 7:14 + + 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 1 processors + + MPI processes distributed on 1 nodes + 12719 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 + + + G-vector sticks info + -------------------- + sticks: dense smooth PW G-vecs: dense smooth PW + Sum 379 379 121 4909 4909 893 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 0.0000 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 1.0000 + high-symmetry point: 0.5000 1.0000 0.0000 x coordinate 1.5000 + high-symmetry point: 0.7500 0.7500 0.0000 x coordinate 1.8536 + high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 2.9142 + high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 3.7802 + high-symmetry point: 0.2500 1.0000 0.2500 x coordinate 4.3926 + high-symmetry point: 0.5000 1.0000 0.0000 x coordinate 4.7462 + high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 5.4533 + high-symmetry point: 0.7500 0.7500 0.0000 x coordinate 6.0656 + high-symmetry point: 0.2500 1.0000 0.2500 x coordinate 6.6780 + high-symmetry point: 0.0000 1.0000 0.0000 x coordinate 7.0316 + + Plottable bands (eV) written to file bands.dat.gnu + Bands written to file bands.dat + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 8C3 17 19 20 18 24 21 22 23 + + 3C2 2 4 3 + + 6C4 7 8 15 16 12 11 + + 6C2' 5 6 14 13 10 9 + + i 25 + + 8S6 41 43 44 42 48 45 46 47 + + 3s_h 26 28 27 + + 6S4 31 32 39 40 36 35 + + 6s_d 29 30 38 37 34 33 + + + Band symmetry, O_h (m-3m) point group: + + e( 1 - 1) = -8.13132 eV 1 --> A_1g G_1 G_1+ + e( 2 - 4) = 13.36467 eV 3 --> T_2g G_25' G_5+ + e( 5 - 7) = 18.99798 eV 3 --> T_1u G_15 G_4- + e( 8 - 8) = 26.67301 eV 1 --> A_2u G_2' G_2- + e( 9 - 9) = 32.64976 eV 1 --> A_1g G_1 G_1+ + e( 10 - 11) = 40.21290 eV 2 --> E_u G_12' G_3- + e( 12 - 14) = 40.98752 eV 3 --> T_2g G_25' G_5+ + e( 15 - 15) = 48.16386 eV 1 --> A_2u G_2' G_2- + e( 16 - 18) = 60.69029 eV 3 --> T_1u G_15 G_4- + e( 19 - 20) = 81.53083 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.03333, 0.00000 ) + + point group C_4v (4mm) + there are 5 classes + the character table: + + E 2C4 C2 2s_v 2s_d +A_1 1.00 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 1.00 -1.00 +B_2 1.00 -1.00 1.00 -1.00 1.00 +E 2.00 0.00 -2.00 0.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2C4 3 4 + + C2 2 + + 2s_v 5 6 + + 2s_d 7 8 + + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -8.12105 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 13.32057 eV 2 --> E G_5 D_5 + e( 4 - 4) = 13.33906 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.98966 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 19.05094 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.68183 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 32.66834 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 39.55186 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.22591 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 41.01166 eV 2 --> E G_5 D_5 + e( 14 - 14) = 41.62119 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 48.25452 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 60.65570 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.67501 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 81.42781 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.06667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -8.09025 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 13.19344 eV 2 --> E G_5 D_5 + e( 4 - 4) = 13.26824 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.96492 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 19.20475 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.70655 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 32.72370 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 38.61519 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.26495 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 41.08408 eV 2 --> E G_5 D_5 + e( 14 - 14) = 42.47264 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 48.53248 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 60.55219 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.62984 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 81.14864 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.10000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -8.03894 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 12.99701 eV 2 --> E G_5 D_5 + e( 4 - 4) = 13.14553 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.92451 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 19.44660 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.74133 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 32.81474 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 37.67777 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.33002 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 41.20485 eV 2 --> E G_5 D_5 + e( 14 - 14) = 43.25564 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 49.01068 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 60.38054 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.55678 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 80.75891 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.13333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.96715 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 12.74875 eV 2 --> E G_5 D_5 + e( 4 - 4) = 12.97568 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.86961 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 19.76064 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.77694 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 32.93967 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 36.77727 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.42111 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 41.37413 eV 2 --> E G_5 D_5 + e( 14 - 14) = 43.93382 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 49.69547 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 60.14224 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.45904 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 80.32190 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.16667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.87486 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 12.45848 eV 2 --> E G_5 D_5 + e( 4 - 4) = 12.76060 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.80379 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 20.13011 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.79955 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.09618 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 35.93668 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.53822 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 41.59020 eV 2 --> E G_5 D_5 + e( 14 - 14) = 44.50630 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 50.57475 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 59.84063 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.34797 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 79.35749 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 79.87954 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.20000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.76256 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 12.14211 eV 2 --> E G_5 D_5 + e( 4 - 4) = 12.50243 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.72084 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 20.54168 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.79212 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.27877 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 35.17739 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.68136 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 41.85320 eV 2 --> E G_5 D_5 + e( 14 - 14) = 44.99475 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 51.61838 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 59.47559 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.19910 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 77.96572 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 79.46237 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.23333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.62964 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 11.81047 eV 2 --> E G_5 D_5 + e( 4 - 4) = 12.20673 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.63264 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 20.98555 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.73443 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.48822 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 34.52076 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 40.85051 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 42.16263 eV 2 --> E G_5 D_5 + e( 14 - 14) = 45.42966 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 52.79108 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 59.05487 eV 2 --> E G_5 D_5 + e( 18 - 18) = 60.05536 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 76.59521 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 79.08841 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.26667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.47678 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 11.47273 eV 2 --> E G_5 D_5 + e( 4 - 4) = 11.87744 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.53581 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 21.45315 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.60624 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.71670 eV 1 --> A_1 G_1 D_1 + e( 10 - 10) = 33.98648 eV 1 --> B_2 G_4 D_2' + e( 11 - 11) = 41.04570 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 42.51803 eV 2 --> E G_5 D_5 + e( 14 - 14) = 45.83842 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 54.06163 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 58.57848 eV 2 --> E G_5 D_5 + e( 18 - 18) = 59.90159 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 75.24735 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.76710 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.30000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.30348 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 11.13163 eV 2 --> E G_5 D_5 + e( 4 - 4) = 11.51646 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.43593 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 21.93865 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.39204 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.58829 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 33.96424 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 41.26689 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 42.91713 eV 2 --> E G_5 D_5 + e( 14 - 14) = 46.24168 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 55.40582 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 58.06187 eV 2 --> E G_5 D_5 + e( 18 - 18) = 59.75729 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 73.92307 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.50291 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.33333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -7.11002 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 10.79626 eV 2 --> E G_5 D_5 + e( 4 - 4) = 11.12837 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.33560 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 22.43786 eV 2 --> E G_5 D_5 + e( 8 - 8) = 26.08680 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.32924 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 34.22551 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 41.51410 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 43.36000 eV 2 --> E G_5 D_5 + e( 14 - 14) = 46.65460 eV 1 --> B_2 G_4 D_2' + e( 15 - 15) = 56.80610 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 57.51333 eV 2 --> E G_5 D_5 + e( 18 - 18) = 59.62900 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 72.62285 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.30101 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.36667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -6.89673 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 10.46382 eV 2 --> E G_5 D_5 + e( 4 - 4) = 10.71361 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.23234 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 22.94502 eV 2 --> E G_5 D_5 + e( 8 - 8) = 25.69788 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.19958 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 34.49470 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 41.78731 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 43.84168 eV 2 --> E G_5 D_5 + e( 14 - 14) = 47.08742 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 56.93091 eV 2 --> E G_5 D_5 + e( 17 - 17) = 58.24808 eV 1 --> B_2 G_4 D_2' + e( 18 - 18) = 59.50838 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 71.34706 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.15201 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.40000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -6.66364 eV 1 --> A_1 G_1 D_1 + e( 2 - 3) = 10.14010 eV 2 --> E G_5 D_5 + e( 4 - 4) = 10.27566 eV 1 --> B_2 G_4 D_2' + e( 5 - 5) = 18.13048 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 23.45786 eV 2 --> E G_5 D_5 + e( 8 - 8) = 25.24221 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.17993 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 34.76792 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 42.08653 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 44.35996 eV 2 --> E G_5 D_5 + e( 14 - 14) = 47.54779 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 56.33011 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.40924 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 59.72056 eV 1 --> B_2 G_4 D_2' + e( 19 - 19) = 70.09595 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.05644 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.43333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -6.41091 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 9.81670 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 9.82716 eV 2 --> E G_5 D_5 + e( 5 - 5) = 18.03189 eV 1 --> A_1 G_1 D_1 + e( 6 - 7) = 23.97363 eV 2 --> E G_5 D_5 + e( 8 - 8) = 24.74057 eV 1 --> B_2 G_4 D_2' + e( 9 - 9) = 33.24701 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 35.04064 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 42.41176 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 44.90982 eV 2 --> E G_5 D_5 + e( 14 - 14) = 48.04115 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 55.72233 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.33750 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 61.21273 eV 1 --> B_2 G_4 D_2' + e( 19 - 19) = 68.86971 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.00902 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.46667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -6.13926 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 9.33754 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 9.52615 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.93698 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 24.21100 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 24.48760 eV 2 --> E G_5 D_5 + e( 9 - 9) = 33.37513 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 35.30297 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 42.76298 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 45.48338 eV 2 --> E G_5 D_5 + e( 14 - 14) = 48.57150 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 55.11894 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.29467 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 62.70988 eV 1 --> B_2 G_4 D_2' + e( 19 - 19) = 67.66849 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.00049 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.50000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -5.84787 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 8.84247 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 9.23943 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.85012 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 23.67352 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 25.00176 eV 2 --> E G_5 D_5 + e( 9 - 9) = 33.55185 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 35.56067 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 43.14020 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 46.06949 eV 2 --> E G_5 D_5 + e( 14 - 14) = 49.14177 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 54.54233 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.29485 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 64.20352 eV 1 --> B_2 G_4 D_2' + e( 19 - 19) = 66.49244 eV 1 --> B_1 G_3 D_2 + e( 20 - 20) = 78.01939 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.53333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -5.53745 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 8.33207 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 8.96762 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.77140 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 23.13886 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 25.51175 eV 2 --> E G_5 D_5 + e( 9 - 9) = 33.75962 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 35.80486 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 43.54340 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 46.64898 eV 2 --> E G_5 D_5 + e( 14 - 14) = 49.75405 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 54.01454 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.33805 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 65.34163 eV 1 --> B_1 G_3 D_2 + e( 19 - 19) = 65.67154 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 78.03547 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.56667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -5.20827 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 7.80810 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 8.71163 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.70221 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 22.61624 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 26.01519 eV 2 --> E G_5 D_5 + e( 9 - 9) = 33.98719 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.03172 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 43.97259 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 47.19112 eV 2 --> E G_5 D_5 + e( 14 - 14) = 50.40975 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 53.57161 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.42839 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 64.21616 eV 1 --> B_1 G_3 D_2 + e( 19 - 19) = 67.08559 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 77.96923 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.60000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -4.86061 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 7.27236 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 8.47225 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.64386 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 22.11221 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 26.50952 eV 2 --> E G_5 D_5 + e( 9 - 9) = 34.22611 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.23784 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 44.42775 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 47.64795 eV 2 --> E G_5 D_5 + e( 14 - 14) = 51.10966 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 53.26656 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.56925 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 63.11608 eV 1 --> B_1 G_3 D_2 + e( 19 - 19) = 68.40234 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 77.61331 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.63333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -4.49479 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 6.72590 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 8.24874 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.59756 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 21.62935 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 26.98887 eV 2 --> E G_5 D_5 + e( 9 - 9) = 34.46148 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.42031 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 44.90889 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 47.95659 eV 2 --> E G_5 D_5 + e( 14 - 14) = 51.85401 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 53.16681 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.76314 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 62.04148 eV 1 --> B_1 G_3 D_2 + e( 19 - 19) = 69.55030 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 76.79099 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.66667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -4.11197 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 6.17186 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 8.04189 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.56417 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 21.17340 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 27.45075 eV 2 --> E G_5 D_5 + e( 9 - 9) = 34.69976 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.57203 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 45.41599 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 48.06297 eV 2 --> E G_5 D_5 + e( 14 - 14) = 52.64266 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 53.32709 eV 2 --> E G_5 D_5 + e( 17 - 17) = 60.01134 eV 1 --> A_1 G_1 D_1 + e( 18 - 18) = 60.99235 eV 1 --> B_1 G_3 D_2 + e( 19 - 19) = 70.44752 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 75.68147 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.70000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -3.71101 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 5.61438 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.85584 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.54794 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 20.74658 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 27.89955 eV 2 --> E G_5 D_5 + e( 9 - 9) = 34.94381 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.70973 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 45.94904 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 47.97791 eV 2 --> E G_5 D_5 + e( 14 - 14) = 53.47565 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 53.75158 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.96882 eV 1 --> B_1 G_3 D_2 + e( 18 - 18) = 60.31730 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 71.00902 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 74.46053 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.73333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -3.29413 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 5.04952 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.68816 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.54351 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 20.34846 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 28.32307 eV 2 --> E G_5 D_5 + e( 9 - 9) = 35.17784 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.80074 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 46.50804 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 47.74950 eV 2 --> E G_5 D_5 + e( 14 - 14) = 54.35056 eV 1 --> B_2 G_4 D_2' + e( 15 - 16) = 54.39041 eV 2 --> E G_5 D_5 + e( 17 - 17) = 58.97089 eV 1 --> B_1 G_3 D_2 + e( 18 - 18) = 60.67304 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 71.16783 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 73.18578 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.76667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -2.85996 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 4.48204 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.53966 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.55613 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 19.97968 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 28.71893 eV 2 --> E G_5 D_5 + e( 9 - 9) = 35.40382 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.87114 eV 1 --> A_1 G_1 D_1 + e( 11 - 11) = 47.09298 eV 1 --> A_2 G_2 D_1' + e( 12 - 13) = 47.44411 eV 2 --> E G_5 D_5 + e( 14 - 15) = 55.18468 eV 2 --> E G_5 D_5 + e( 16 - 16) = 55.26650 eV 1 --> B_2 G_4 D_2' + e( 17 - 17) = 57.99860 eV 1 --> B_1 G_3 D_2 + e( 18 - 18) = 61.07960 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 70.97637 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 71.88516 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.80000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -2.40995 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 3.91376 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.41044 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.58603 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 19.64019 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 29.08099 eV 2 --> E G_5 D_5 + e( 9 - 9) = 35.62002 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.91260 eV 1 --> A_1 G_1 D_1 + e( 11 - 12) = 47.11130 eV 2 --> E G_5 D_5 + e( 13 - 13) = 47.70385 eV 1 --> A_2 G_2 D_1' + e( 14 - 15) = 56.08928 eV 2 --> E G_5 D_5 + e( 16 - 16) = 56.22131 eV 1 --> B_2 G_4 D_2' + e( 17 - 17) = 57.05198 eV 1 --> B_1 G_3 D_2 + e( 18 - 18) = 61.53015 eV 1 --> A_1 G_1 D_1 + e( 19 - 19) = 70.53096 eV 1 --> B_2 G_4 D_2' + e( 20 - 20) = 70.57324 eV 1 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.83333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -1.94542 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 3.34610 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.30070 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.63387 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 19.32884 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 29.40315 eV 2 --> E G_5 D_5 + e( 9 - 9) = 35.81926 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.91999 eV 1 --> A_1 G_1 D_1 + e( 11 - 12) = 46.78581 eV 2 --> E G_5 D_5 + e( 13 - 13) = 48.34064 eV 1 --> A_2 G_2 D_1' + e( 14 - 14) = 56.13107 eV 1 --> B_1 G_3 D_2 + e( 15 - 16) = 57.07469 eV 2 --> E G_5 D_5 + e( 17 - 17) = 57.21175 eV 1 --> B_2 G_4 D_2' + e( 18 - 18) = 62.01284 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 69.25989 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.86667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -1.46577 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 2.78143 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.21073 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.70123 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 19.04659 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 29.67899 eV 2 --> E G_5 D_5 + e( 9 - 9) = 36.01115 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.90575 eV 1 --> A_1 G_1 D_1 + e( 11 - 12) = 46.49180 eV 2 --> E G_5 D_5 + e( 13 - 13) = 49.00333 eV 1 --> A_2 G_2 D_1' + e( 14 - 14) = 55.23589 eV 1 --> B_1 G_3 D_2 + e( 15 - 16) = 58.12161 eV 2 --> E G_5 D_5 + e( 17 - 17) = 58.23386 eV 1 --> B_2 G_4 D_2' + e( 18 - 18) = 62.50389 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 67.95318 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.90000, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -0.97238 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 2.22102 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.14063 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.78871 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 18.79195 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 29.90207 eV 2 --> E G_5 D_5 + e( 9 - 9) = 36.18924 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.86571 eV 1 --> A_1 G_1 D_1 + e( 11 - 12) = 46.24642 eV 2 --> E G_5 D_5 + e( 13 - 13) = 49.69192 eV 1 --> A_2 G_2 D_1' + e( 14 - 14) = 54.36647 eV 1 --> B_1 G_3 D_2 + e( 15 - 16) = 59.21586 eV 2 --> E G_5 D_5 + e( 17 - 17) = 59.28027 eV 1 --> B_2 G_4 D_2' + e( 18 - 18) = 62.94860 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 66.66096 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.93333, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = -0.46605 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 1.66766 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.09216 eV 2 --> E G_5 D_5 + e( 5 - 5) = 17.89844 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 18.56417 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 30.06688 eV 2 --> E G_5 D_5 + e( 9 - 9) = 36.35617 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.80824 eV 1 --> A_1 G_1 D_1 + e( 11 - 12) = 46.06417 eV 2 --> E G_5 D_5 + e( 13 - 13) = 50.40639 eV 1 --> A_2 G_2 D_1' + e( 14 - 14) = 53.52282 eV 1 --> B_1 G_3 D_2 + e( 15 - 15) = 60.33869 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 60.34341 eV 2 --> E G_5 D_5 + e( 18 - 18) = 63.20835 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 65.39515 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.96667, 0.00000 ) + + Band symmetry, C_4v (4mm) point group: + + e( 1 - 1) = 0.05218 eV 1 --> A_1 G_1 D_1 + e( 2 - 2) = 1.12013 eV 1 --> B_2 G_4 D_2' + e( 3 - 4) = 7.06204 eV 2 --> E G_5 D_5 + e( 5 - 5) = 18.02888 eV 1 --> A_1 G_1 D_1 + e( 6 - 6) = 18.36216 eV 1 --> B_2 G_4 D_2' + e( 7 - 8) = 30.16776 eV 2 --> E G_5 D_5 + e( 9 - 9) = 36.50280 eV 1 --> B_2 G_4 D_2' + e( 10 - 10) = 36.72107 eV 1 --> A_1 G_1 D_1 + e( 11 - 12) = 45.94990 eV 2 --> E G_5 D_5 + e( 13 - 13) = 51.14673 eV 1 --> A_2 G_2 D_1' + e( 14 - 14) = 52.70497 eV 1 --> B_1 G_3 D_2 + e( 15 - 15) = 61.37929 eV 1 --> B_2 G_4 D_2' + e( 16 - 17) = 61.46753 eV 2 --> E G_5 D_5 + e( 18 - 18) = 63.02474 eV 1 --> A_1 G_1 D_1 + e( 19 - 20) = 64.18797 eV 2 --> E G_5 D_5 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.38333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.41667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.43333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.46667, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.48333, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50833, 0.99167, 0.00000 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 1.30522 eV 1 --> A' + e( 2 - 2) = 1.43345 eV 1 --> A'' + e( 3 - 3) = 4.97032 eV 1 --> A' + e( 4 - 4) = 5.10154 eV 1 --> A'' + e( 5 - 5) = 23.96931 eV 1 --> A'' + e( 6 - 6) = 24.10635 eV 1 --> A' + e( 7 - 7) = 25.72531 eV 1 --> A'' + e( 8 - 8) = 25.75005 eV 1 --> A' + e( 9 - 9) = 34.64950 eV 1 --> A' + e( 10 - 10) = 34.85530 eV 1 --> A'' + e( 11 - 11) = 43.79484 eV 1 --> A'' + e( 12 - 12) = 44.03325 eV 1 --> A' + e( 13 - 13) = 56.54308 eV 1 --> A'' + e( 14 - 14) = 56.89029 eV 1 --> A' + e( 15 - 15) = 58.84813 eV 1 --> A' + e( 16 - 16) = 59.11800 eV 1 --> A'' + e( 17 - 17) = 61.53528 eV 1 --> A'' + e( 18 - 18) = 61.61657 eV 1 --> A' + e( 19 - 19) = 69.20333 eV 1 --> A' + e( 20 - 20) = 69.21149 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.51667, 0.98333, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 1.24174 eV 1 --> A' + e( 2 - 2) = 1.48776 eV 1 --> A'' + e( 3 - 3) = 4.90927 eV 1 --> A' + e( 4 - 4) = 5.18028 eV 1 --> A'' + e( 5 - 5) = 23.82787 eV 1 --> A'' + e( 6 - 6) = 24.14827 eV 1 --> A' + e( 7 - 7) = 25.78561 eV 1 --> A'' + e( 8 - 8) = 25.78817 eV 1 --> A' + e( 9 - 9) = 34.54234 eV 1 --> A' + e( 10 - 10) = 34.95930 eV 1 --> A'' + e( 11 - 11) = 43.66900 eV 1 --> A'' + e( 12 - 12) = 44.15616 eV 1 --> A' + e( 13 - 13) = 56.38087 eV 1 --> A'' + e( 14 - 14) = 57.06131 eV 1 --> A' + e( 15 - 15) = 58.65835 eV 1 --> A' + e( 16 - 16) = 59.24423 eV 1 --> A'' + e( 17 - 17) = 61.50616 eV 1 --> A'' + e( 18 - 18) = 61.70257 eV 1 --> A' + e( 19 - 19) = 69.09552 eV 1 --> A'' + e( 20 - 20) = 69.17014 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.52500, 0.97500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 1.18021 eV 1 --> A' + e( 2 - 2) = 1.53390 eV 1 --> A'' + e( 3 - 3) = 4.85022 eV 1 --> A' + e( 4 - 4) = 5.26843 eV 1 --> A'' + e( 5 - 5) = 23.64452 eV 1 --> A'' + e( 6 - 6) = 24.18452 eV 1 --> A' + e( 7 - 7) = 25.83548 eV 1 --> A' + e( 8 - 8) = 25.88433 eV 1 --> A'' + e( 9 - 9) = 34.43332 eV 1 --> A' + e( 10 - 10) = 35.06085 eV 1 --> A'' + e( 11 - 11) = 43.53634 eV 1 --> A'' + e( 12 - 12) = 44.28285 eV 1 --> A' + e( 13 - 13) = 56.22855 eV 1 --> A'' + e( 14 - 14) = 57.22838 eV 1 --> A' + e( 15 - 15) = 58.43913 eV 1 --> A' + e( 16 - 16) = 59.37310 eV 1 --> A'' + e( 17 - 17) = 61.47335 eV 1 --> A'' + e( 18 - 18) = 61.81512 eV 1 --> A' + e( 19 - 19) = 68.91332 eV 1 --> A'' + e( 20 - 20) = 69.13601 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.53333, 0.96667, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 1.12115 eV 1 --> A' + e( 2 - 2) = 1.57282 eV 1 --> A'' + e( 3 - 3) = 4.79303 eV 1 --> A' + e( 4 - 4) = 5.36575 eV 1 --> A'' + e( 5 - 5) = 23.43719 eV 1 --> A'' + e( 6 - 6) = 24.21445 eV 1 --> A' + e( 7 - 7) = 25.89147 eV 1 --> A' + e( 8 - 8) = 26.01079 eV 1 --> A'' + e( 9 - 9) = 34.32439 eV 1 --> A' + e( 10 - 10) = 35.16701 eV 1 --> A'' + e( 11 - 11) = 43.39825 eV 1 --> A'' + e( 12 - 12) = 44.41402 eV 1 --> A' + e( 13 - 13) = 56.08839 eV 1 --> A'' + e( 14 - 14) = 57.38920 eV 1 --> A' + e( 15 - 15) = 58.20227 eV 1 --> A' + e( 16 - 16) = 59.50443 eV 1 --> A'' + e( 17 - 17) = 61.44323 eV 1 --> A'' + e( 18 - 18) = 61.94378 eV 1 --> A' + e( 19 - 19) = 68.69528 eV 1 --> A'' + e( 20 - 20) = 69.10084 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.54167, 0.95833, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 1.06430 eV 1 --> A' + e( 2 - 2) = 1.60461 eV 1 --> A'' + e( 3 - 3) = 4.73771 eV 1 --> A' + e( 4 - 4) = 5.47120 eV 1 --> A'' + e( 5 - 5) = 23.21339 eV 1 --> A'' + e( 6 - 6) = 24.23780 eV 1 --> A' + e( 7 - 7) = 25.95538 eV 1 --> A' + e( 8 - 8) = 26.15335 eV 1 --> A'' + e( 9 - 9) = 34.21406 eV 1 --> A' + e( 10 - 10) = 35.27227 eV 1 --> A'' + e( 11 - 11) = 43.25379 eV 1 --> A'' + e( 12 - 12) = 44.54886 eV 1 --> A' + e( 13 - 13) = 55.95965 eV 1 --> A'' + e( 14 - 14) = 57.53586 eV 1 --> A' + e( 15 - 15) = 57.96146 eV 1 --> A' + e( 16 - 16) = 59.63740 eV 1 --> A'' + e( 17 - 17) = 61.41150 eV 1 --> A'' + e( 18 - 18) = 62.08210 eV 1 --> A' + e( 19 - 19) = 68.45817 eV 1 --> A'' + e( 20 - 20) = 69.06487 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.55000, 0.95000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 1.00967 eV 1 --> A' + e( 2 - 2) = 1.63032 eV 1 --> A'' + e( 3 - 3) = 4.68431 eV 1 --> A' + e( 4 - 4) = 5.58396 eV 1 --> A'' + e( 5 - 5) = 22.98017 eV 1 --> A'' + e( 6 - 6) = 24.25514 eV 1 --> A' + e( 7 - 7) = 26.02652 eV 1 --> A' + e( 8 - 8) = 26.30706 eV 1 --> A'' + e( 9 - 9) = 34.10263 eV 1 --> A' + e( 10 - 10) = 35.37975 eV 1 --> A'' + e( 11 - 11) = 43.10381 eV 1 --> A'' + e( 12 - 12) = 44.68712 eV 1 --> A' + e( 13 - 13) = 55.84289 eV 1 --> A'' + e( 14 - 14) = 57.58710 eV 1 --> A' + e( 15 - 15) = 57.80217 eV 1 --> A' + e( 16 - 16) = 59.77228 eV 1 --> A'' + e( 17 - 17) = 61.37921 eV 1 --> A'' + e( 18 - 18) = 62.22654 eV 1 --> A' + e( 19 - 19) = 68.21237 eV 1 --> A'' + e( 20 - 20) = 69.02846 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.55833, 0.94167, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.95725 eV 1 --> A' + e( 2 - 2) = 1.65039 eV 1 --> A'' + e( 3 - 3) = 4.63285 eV 1 --> A' + e( 4 - 4) = 5.70306 eV 1 --> A'' + e( 5 - 5) = 22.74167 eV 1 --> A'' + e( 6 - 6) = 24.26716 eV 1 --> A' + e( 7 - 7) = 26.10403 eV 1 --> A' + e( 8 - 8) = 26.46715 eV 1 --> A'' + e( 9 - 9) = 33.99038 eV 1 --> A' + e( 10 - 10) = 35.48769 eV 1 --> A'' + e( 11 - 11) = 42.94819 eV 1 --> A'' + e( 12 - 12) = 44.82853 eV 1 --> A' + e( 13 - 13) = 55.73792 eV 1 --> A'' + e( 14 - 14) = 57.38036 eV 1 --> A' + e( 15 - 15) = 57.88968 eV 1 --> A' + e( 16 - 16) = 59.90847 eV 1 --> A'' + e( 17 - 17) = 61.34551 eV 1 --> A'' + e( 18 - 18) = 62.37514 eV 1 --> A' + e( 19 - 19) = 67.96381 eV 1 --> A'' + e( 20 - 20) = 68.99198 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.56667, 0.93333, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.90705 eV 1 --> A' + e( 2 - 2) = 1.66546 eV 1 --> A'' + e( 3 - 3) = 4.58337 eV 1 --> A' + e( 4 - 4) = 5.82755 eV 1 --> A'' + e( 5 - 5) = 22.50087 eV 1 --> A'' + e( 6 - 6) = 24.27456 eV 1 --> A' + e( 7 - 7) = 26.18702 eV 1 --> A' + e( 8 - 8) = 26.63081 eV 1 --> A'' + e( 9 - 9) = 33.87761 eV 1 --> A' + e( 10 - 10) = 35.59602 eV 1 --> A'' + e( 11 - 11) = 42.78725 eV 1 --> A'' + e( 12 - 12) = 44.97284 eV 1 --> A' + e( 13 - 13) = 55.64462 eV 1 --> A'' + e( 14 - 14) = 57.12025 eV 1 --> A' + e( 15 - 15) = 58.02120 eV 1 --> A' + e( 16 - 16) = 60.04563 eV 1 --> A'' + e( 17 - 17) = 61.31030 eV 1 --> A'' + e( 18 - 18) = 62.52696 eV 1 --> A' + e( 19 - 19) = 67.71609 eV 1 --> A'' + e( 20 - 20) = 68.95578 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.57500, 0.92500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.85907 eV 1 --> A' + e( 2 - 2) = 1.67619 eV 1 --> A'' + e( 3 - 3) = 4.53589 eV 1 --> A' + e( 4 - 4) = 5.95642 eV 1 --> A'' + e( 5 - 5) = 22.25995 eV 1 --> A'' + e( 6 - 6) = 24.27808 eV 1 --> A' + e( 7 - 7) = 26.27456 eV 1 --> A' + e( 8 - 8) = 26.79607 eV 1 --> A'' + e( 9 - 9) = 33.76461 eV 1 --> A' + e( 10 - 10) = 35.70466 eV 1 --> A'' + e( 11 - 11) = 42.62136 eV 1 --> A'' + e( 12 - 12) = 45.11973 eV 1 --> A' + e( 13 - 13) = 55.56274 eV 1 --> A'' + e( 14 - 14) = 56.85317 eV 1 --> A' + e( 15 - 15) = 58.15158 eV 1 --> A' + e( 16 - 16) = 60.18335 eV 1 --> A'' + e( 17 - 17) = 61.27354 eV 1 --> A'' + e( 18 - 18) = 62.68171 eV 1 --> A' + e( 19 - 19) = 67.47158 eV 1 --> A'' + e( 20 - 20) = 68.92018 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.58333, 0.91667, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.81354 eV 1 --> A' + e( 2 - 2) = 1.68319 eV 1 --> A'' + e( 3 - 3) = 4.49047 eV 1 --> A' + e( 4 - 4) = 6.08924 eV 1 --> A'' + e( 5 - 5) = 22.02123 eV 1 --> A'' + e( 6 - 6) = 24.27935 eV 1 --> A' + e( 7 - 7) = 26.36742 eV 1 --> A' + e( 8 - 8) = 26.96155 eV 1 --> A'' + e( 9 - 9) = 33.65417 eV 1 --> A' + e( 10 - 10) = 35.81362 eV 1 --> A'' + e( 11 - 11) = 42.45156 eV 1 --> A'' + e( 12 - 12) = 45.26954 eV 1 --> A' + e( 13 - 13) = 55.49196 eV 1 --> A'' + e( 14 - 14) = 56.58565 eV 1 --> A' + e( 15 - 15) = 58.27671 eV 1 --> A' + e( 16 - 16) = 60.32115 eV 1 --> A'' + e( 17 - 17) = 61.23585 eV 1 --> A'' + e( 18 - 18) = 62.84061 eV 1 --> A' + e( 19 - 19) = 67.23252 eV 1 --> A'' + e( 20 - 20) = 68.88554 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.59167, 0.90833, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.76999 eV 1 --> A' + e( 2 - 2) = 1.68702 eV 1 --> A'' + e( 3 - 3) = 4.44709 eV 1 --> A' + e( 4 - 4) = 6.22395 eV 1 --> A'' + e( 5 - 5) = 21.78471 eV 1 --> A'' + e( 6 - 6) = 24.27698 eV 1 --> A' + e( 7 - 7) = 26.46155 eV 1 --> A' + e( 8 - 8) = 27.12581 eV 1 --> A'' + e( 9 - 9) = 33.54154 eV 1 --> A' + e( 10 - 10) = 35.92282 eV 1 --> A'' + e( 11 - 11) = 42.27712 eV 1 --> A'' + e( 12 - 12) = 45.42061 eV 1 --> A' + e( 13 - 13) = 55.43186 eV 1 --> A'' + e( 14 - 14) = 56.31872 eV 1 --> A' + e( 15 - 15) = 58.39334 eV 1 --> A' + e( 16 - 16) = 60.45822 eV 1 --> A'' + e( 17 - 17) = 61.19657 eV 1 --> A'' + e( 18 - 18) = 63.00136 eV 1 --> A' + e( 19 - 19) = 66.99891 eV 1 --> A'' + e( 20 - 20) = 68.85204 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.60000, 0.90000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.72896 eV 1 --> A' + e( 2 - 2) = 1.68831 eV 1 --> A'' + e( 3 - 3) = 4.40596 eV 1 --> A' + e( 4 - 4) = 6.36142 eV 1 --> A'' + e( 5 - 5) = 21.55343 eV 1 --> A'' + e( 6 - 6) = 24.27269 eV 1 --> A' + e( 7 - 7) = 26.55885 eV 1 --> A' + e( 8 - 8) = 27.28869 eV 1 --> A'' + e( 9 - 9) = 33.43104 eV 1 --> A' + e( 10 - 10) = 36.03336 eV 1 --> A'' + e( 11 - 11) = 42.10000 eV 1 --> A'' + e( 12 - 12) = 45.57457 eV 1 --> A' + e( 13 - 13) = 55.38202 eV 1 --> A'' + e( 14 - 14) = 56.05440 eV 1 --> A' + e( 15 - 15) = 58.50177 eV 1 --> A' + e( 16 - 16) = 60.59347 eV 1 --> A'' + e( 17 - 17) = 61.15843 eV 1 --> A'' + e( 18 - 18) = 63.16563 eV 1 --> A' + e( 19 - 19) = 66.77420 eV 1 --> A'' + e( 20 - 20) = 68.82054 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.60833, 0.89167, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.68980 eV 1 --> A' + e( 2 - 2) = 1.68706 eV 1 --> A'' + e( 3 - 3) = 4.36656 eV 1 --> A' + e( 4 - 4) = 6.49624 eV 1 --> A'' + e( 5 - 5) = 21.32554 eV 1 --> A'' + e( 6 - 6) = 24.26661 eV 1 --> A' + e( 7 - 7) = 26.65443 eV 1 --> A' + e( 8 - 8) = 27.44759 eV 1 --> A'' + e( 9 - 9) = 33.31859 eV 1 --> A' + e( 10 - 10) = 36.14264 eV 1 --> A'' + e( 11 - 11) = 41.91810 eV 1 --> A'' + e( 12 - 12) = 45.72738 eV 1 --> A' + e( 13 - 13) = 55.34164 eV 1 --> A'' + e( 14 - 14) = 55.79320 eV 1 --> A' + e( 15 - 15) = 58.60153 eV 1 --> A' + e( 16 - 16) = 60.72272 eV 1 --> A'' + e( 17 - 17) = 61.12058 eV 1 --> A'' + e( 18 - 18) = 63.33344 eV 1 --> A' + e( 19 - 19) = 66.55373 eV 1 --> A'' + e( 20 - 20) = 68.78960 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.61667, 0.88333, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.65292 eV 1 --> A' + e( 2 - 2) = 1.68439 eV 1 --> A'' + e( 3 - 3) = 4.32949 eV 1 --> A' + e( 4 - 4) = 6.63234 eV 1 --> A'' + e( 5 - 5) = 21.10415 eV 1 --> A'' + e( 6 - 6) = 24.25951 eV 1 --> A' + e( 7 - 7) = 26.75210 eV 1 --> A' + e( 8 - 8) = 27.60302 eV 1 --> A'' + e( 9 - 9) = 33.20941 eV 1 --> A' + e( 10 - 10) = 36.25278 eV 1 --> A'' + e( 11 - 11) = 41.73503 eV 1 --> A'' + e( 12 - 12) = 45.88167 eV 1 --> A' + e( 13 - 13) = 55.31027 eV 1 --> A'' + e( 14 - 14) = 55.53674 eV 1 --> A' + e( 15 - 15) = 58.69270 eV 1 --> A' + e( 16 - 16) = 60.83790 eV 1 --> A'' + e( 17 - 17) = 61.09590 eV 1 --> A'' + e( 18 - 18) = 63.50487 eV 1 --> A' + e( 19 - 19) = 66.34309 eV 1 --> A'' + e( 20 - 20) = 68.76124 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.62500, 0.87500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.61838 eV 1 --> A' + e( 2 - 2) = 1.68040 eV 1 --> A'' + e( 3 - 3) = 4.29477 eV 1 --> A' + e( 4 - 4) = 6.76760 eV 1 --> A'' + e( 5 - 5) = 20.89005 eV 1 --> A'' + e( 6 - 6) = 24.25193 eV 1 --> A' + e( 7 - 7) = 26.84976 eV 1 --> A' + e( 8 - 8) = 27.75431 eV 1 --> A'' + e( 9 - 9) = 33.10366 eV 1 --> A' + e( 10 - 10) = 36.36362 eV 1 --> A'' + e( 11 - 11) = 41.55085 eV 1 --> A'' + e( 12 - 12) = 46.03663 eV 1 --> A' + e( 13 - 13) = 55.28568 eV 1 --> A' + e( 14 - 14) = 55.28718 eV 1 --> A'' + e( 15 - 15) = 58.77543 eV 1 --> A' + e( 16 - 16) = 60.90457 eV 1 --> A'' + e( 17 - 17) = 61.11713 eV 1 --> A'' + e( 18 - 18) = 63.67977 eV 1 --> A' + e( 19 - 19) = 66.14171 eV 1 --> A'' + e( 20 - 20) = 68.73596 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.63333, 0.86667, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.58596 eV 1 --> A' + e( 2 - 2) = 1.67535 eV 1 --> A'' + e( 3 - 3) = 4.26173 eV 1 --> A' + e( 4 - 4) = 6.89932 eV 1 --> A'' + e( 5 - 5) = 20.68343 eV 1 --> A'' + e( 6 - 6) = 24.24355 eV 1 --> A' + e( 7 - 7) = 26.94444 eV 1 --> A' + e( 8 - 8) = 27.89900 eV 1 --> A'' + e( 9 - 9) = 32.99879 eV 1 --> A' + e( 10 - 10) = 36.47429 eV 1 --> A'' + e( 11 - 11) = 41.36533 eV 1 --> A'' + e( 12 - 12) = 46.19009 eV 1 --> A' + e( 13 - 13) = 55.04022 eV 1 --> A' + e( 14 - 14) = 55.27138 eV 1 --> A'' + e( 15 - 15) = 58.84964 eV 1 --> A' + e( 16 - 16) = 60.89956 eV 1 --> A'' + e( 17 - 17) = 61.20645 eV 1 --> A'' + e( 18 - 18) = 63.85738 eV 1 --> A' + e( 19 - 19) = 65.94723 eV 1 --> A'' + e( 20 - 20) = 68.71106 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.64167, 0.85833, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.55577 eV 1 --> A' + e( 2 - 2) = 1.66961 eV 1 --> A'' + e( 3 - 3) = 4.23117 eV 1 --> A' + e( 4 - 4) = 7.02833 eV 1 --> A'' + e( 5 - 5) = 20.48554 eV 1 --> A'' + e( 6 - 6) = 24.23495 eV 1 --> A' + e( 7 - 7) = 27.03908 eV 1 --> A' + e( 8 - 8) = 28.03858 eV 1 --> A'' + e( 9 - 9) = 32.89692 eV 1 --> A' + e( 10 - 10) = 36.58564 eV 1 --> A'' + e( 11 - 11) = 41.17979 eV 1 --> A'' + e( 12 - 12) = 46.34258 eV 1 --> A' + e( 13 - 13) = 54.80231 eV 1 --> A' + e( 14 - 14) = 55.26249 eV 1 --> A'' + e( 15 - 15) = 58.91591 eV 1 --> A' + e( 16 - 16) = 60.86308 eV 1 --> A'' + e( 17 - 17) = 61.32421 eV 1 --> A'' + e( 18 - 18) = 64.03755 eV 1 --> A' + e( 19 - 19) = 65.76412 eV 1 --> A'' + e( 20 - 20) = 68.69010 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.65000, 0.85000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.52781 eV 1 --> A' + e( 2 - 2) = 1.66343 eV 1 --> A'' + e( 3 - 3) = 4.20281 eV 1 --> A' + e( 4 - 4) = 7.15308 eV 1 --> A'' + e( 5 - 5) = 20.29727 eV 1 --> A'' + e( 6 - 6) = 24.22633 eV 1 --> A' + e( 7 - 7) = 27.13131 eV 1 --> A' + e( 8 - 8) = 28.17146 eV 1 --> A'' + e( 9 - 9) = 32.79852 eV 1 --> A' + e( 10 - 10) = 36.69739 eV 1 --> A'' + e( 11 - 11) = 40.99503 eV 1 --> A'' + e( 12 - 12) = 46.49294 eV 1 --> A' + e( 13 - 13) = 54.57246 eV 1 --> A' + e( 14 - 14) = 55.25946 eV 1 --> A'' + e( 15 - 15) = 58.97459 eV 1 --> A' + e( 16 - 16) = 60.81718 eV 1 --> A'' + e( 17 - 17) = 61.44806 eV 1 --> A'' + e( 18 - 18) = 64.21903 eV 1 --> A' + e( 19 - 19) = 65.59082 eV 1 --> A'' + e( 20 - 20) = 68.67213 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.65833, 0.84167, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.50209 eV 1 --> A' + e( 2 - 2) = 1.65703 eV 1 --> A'' + e( 3 - 3) = 4.17667 eV 1 --> A' + e( 4 - 4) = 7.27260 eV 1 --> A'' + e( 5 - 5) = 20.11953 eV 1 --> A'' + e( 6 - 6) = 24.21788 eV 1 --> A' + e( 7 - 7) = 27.22041 eV 1 --> A' + e( 8 - 8) = 28.29694 eV 1 --> A'' + e( 9 - 9) = 32.70417 eV 1 --> A' + e( 10 - 10) = 36.80943 eV 1 --> A'' + e( 11 - 11) = 40.81198 eV 1 --> A'' + e( 12 - 12) = 46.64021 eV 1 --> A' + e( 13 - 13) = 54.35175 eV 1 --> A' + e( 14 - 14) = 55.26141 eV 1 --> A'' + e( 15 - 15) = 59.02613 eV 1 --> A' + e( 16 - 16) = 60.76801 eV 1 --> A'' + e( 17 - 17) = 61.57176 eV 1 --> A'' + e( 18 - 18) = 64.40056 eV 1 --> A' + e( 19 - 19) = 65.42757 eV 1 --> A'' + e( 20 - 20) = 68.65741 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.66667, 0.83333, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.47866 eV 1 --> A' + e( 2 - 2) = 1.65069 eV 1 --> A'' + e( 3 - 3) = 4.15308 eV 1 --> A' + e( 4 - 4) = 7.38642 eV 1 --> A'' + e( 5 - 5) = 19.95377 eV 1 --> A'' + e( 6 - 6) = 24.21022 eV 1 --> A' + e( 7 - 7) = 27.30580 eV 1 --> A' + e( 8 - 8) = 28.41770 eV 1 --> A'' + e( 9 - 9) = 32.61738 eV 1 --> A' + e( 10 - 10) = 36.92372 eV 1 --> A'' + e( 11 - 11) = 40.63286 eV 1 --> A'' + e( 12 - 12) = 46.78360 eV 1 --> A' + e( 13 - 13) = 54.14173 eV 1 --> A' + e( 14 - 14) = 55.26790 eV 1 --> A'' + e( 15 - 15) = 59.07133 eV 1 --> A' + e( 16 - 16) = 60.71807 eV 1 --> A'' + e( 17 - 17) = 61.69411 eV 1 --> A'' + e( 18 - 18) = 64.58073 eV 1 --> A' + e( 19 - 19) = 65.27464 eV 1 --> A'' + e( 20 - 20) = 68.64706 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.67500, 0.82500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.45739 eV 1 --> A' + e( 2 - 2) = 1.64439 eV 1 --> A'' + e( 3 - 3) = 4.13133 eV 1 --> A' + e( 4 - 4) = 7.49225 eV 1 --> A'' + e( 5 - 5) = 19.79950 eV 1 --> A'' + e( 6 - 6) = 24.20213 eV 1 --> A' + e( 7 - 7) = 27.38503 eV 1 --> A' + e( 8 - 8) = 28.52618 eV 1 --> A'' + e( 9 - 9) = 32.53235 eV 1 --> A' + e( 10 - 10) = 37.03354 eV 1 --> A'' + e( 11 - 11) = 40.45617 eV 1 --> A'' + e( 12 - 12) = 46.92030 eV 1 --> A' + e( 13 - 13) = 53.94293 eV 1 --> A' + e( 14 - 14) = 55.27699 eV 1 --> A'' + e( 15 - 15) = 59.11004 eV 1 --> A' + e( 16 - 16) = 60.66860 eV 1 --> A'' + e( 17 - 17) = 61.81105 eV 1 --> A'' + e( 18 - 18) = 64.75723 eV 1 --> A' + e( 19 - 19) = 65.13145 eV 1 --> A'' + e( 20 - 20) = 68.63900 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.68333, 0.81667, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.43838 eV 1 --> A' + e( 2 - 2) = 1.63843 eV 1 --> A'' + e( 3 - 3) = 4.11191 eV 1 --> A' + e( 4 - 4) = 7.59044 eV 1 --> A'' + e( 5 - 5) = 19.65865 eV 1 --> A'' + e( 6 - 6) = 24.19497 eV 1 --> A' + e( 7 - 7) = 27.46019 eV 1 --> A' + e( 8 - 8) = 28.62542 eV 1 --> A'' + e( 9 - 9) = 32.45396 eV 1 --> A' + e( 10 - 10) = 37.14446 eV 1 --> A'' + e( 11 - 11) = 40.28487 eV 1 --> A'' + e( 12 - 12) = 47.05097 eV 1 --> A' + e( 13 - 13) = 53.75750 eV 1 --> A' + e( 14 - 14) = 55.28843 eV 1 --> A'' + e( 15 - 15) = 59.14319 eV 1 --> A' + e( 16 - 16) = 60.62083 eV 1 --> A'' + e( 17 - 17) = 61.92253 eV 1 --> A'' + e( 18 - 18) = 64.92799 eV 1 --> A' + e( 19 - 19) = 65.00005 eV 1 --> A'' + e( 20 - 20) = 68.63532 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.69167, 0.80833, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.42161 eV 1 --> A' + e( 2 - 2) = 1.63289 eV 1 --> A'' + e( 3 - 3) = 4.09476 eV 1 --> A' + e( 4 - 4) = 7.67965 eV 1 --> A'' + e( 5 - 5) = 19.53188 eV 1 --> A'' + e( 6 - 6) = 24.18846 eV 1 --> A' + e( 7 - 7) = 27.52909 eV 1 --> A' + e( 8 - 8) = 28.71464 eV 1 --> A'' + e( 9 - 9) = 32.38235 eV 1 --> A' + e( 10 - 10) = 37.25363 eV 1 --> A'' + e( 11 - 11) = 40.12044 eV 1 --> A'' + e( 12 - 12) = 47.17307 eV 1 --> A' + e( 13 - 13) = 53.58699 eV 1 --> A' + e( 14 - 14) = 55.30121 eV 1 --> A'' + e( 15 - 15) = 59.17121 eV 1 --> A' + e( 16 - 16) = 60.57577 eV 1 --> A'' + e( 17 - 17) = 62.02721 eV 1 --> A'' + e( 18 - 18) = 64.88009 eV 1 --> A'' + e( 19 - 19) = 65.09032 eV 1 --> A' + e( 20 - 20) = 68.63560 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.70000, 0.80000, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.40708 eV 1 --> A' + e( 2 - 2) = 1.62789 eV 1 --> A'' + e( 3 - 3) = 4.07988 eV 1 --> A' + e( 4 - 4) = 7.75902 eV 1 --> A'' + e( 5 - 5) = 19.42003 eV 1 --> A'' + e( 6 - 6) = 24.18269 eV 1 --> A' + e( 7 - 7) = 27.59092 eV 1 --> A' + e( 8 - 8) = 28.79327 eV 1 --> A'' + e( 9 - 9) = 32.31829 eV 1 --> A' + e( 10 - 10) = 37.35970 eV 1 --> A'' + e( 11 - 11) = 39.96494 eV 1 --> A'' + e( 12 - 12) = 47.28479 eV 1 --> A' + e( 13 - 13) = 53.43324 eV 1 --> A' + e( 14 - 14) = 55.31443 eV 1 --> A'' + e( 15 - 15) = 59.19454 eV 1 --> A' + e( 16 - 16) = 60.53438 eV 1 --> A'' + e( 17 - 17) = 62.12365 eV 1 --> A'' + e( 18 - 18) = 64.77222 eV 1 --> A'' + e( 19 - 19) = 65.24122 eV 1 --> A' + e( 20 - 20) = 68.63969 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.70833, 0.79167, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.39478 eV 1 --> A' + e( 2 - 2) = 1.62352 eV 1 --> A'' + e( 3 - 3) = 4.06729 eV 1 --> A' + e( 4 - 4) = 7.82774 eV 1 --> A'' + e( 5 - 5) = 19.32388 eV 1 --> A'' + e( 6 - 6) = 24.17771 eV 1 --> A' + e( 7 - 7) = 27.64490 eV 1 --> A' + e( 8 - 8) = 28.86079 eV 1 --> A'' + e( 9 - 9) = 32.26251 eV 1 --> A' + e( 10 - 10) = 37.46067 eV 1 --> A'' + e( 11 - 11) = 39.82100 eV 1 --> A'' + e( 12 - 12) = 47.38418 eV 1 --> A' + e( 13 - 13) = 53.29824 eV 1 --> A' + e( 14 - 14) = 55.32725 eV 1 --> A'' + e( 15 - 15) = 59.21358 eV 1 --> A' + e( 16 - 16) = 60.49755 eV 1 --> A'' + e( 17 - 17) = 62.21022 eV 1 --> A'' + e( 18 - 18) = 64.67736 eV 1 --> A'' + e( 19 - 19) = 65.37737 eV 1 --> A' + e( 20 - 20) = 68.64711 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.71667, 0.78333, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.38473 eV 1 --> A' + e( 2 - 2) = 1.61985 eV 1 --> A'' + e( 3 - 3) = 4.05698 eV 1 --> A' + e( 4 - 4) = 7.88506 eV 1 --> A'' + e( 5 - 5) = 19.24415 eV 1 --> A'' + e( 6 - 6) = 24.17358 eV 1 --> A' + e( 7 - 7) = 27.69026 eV 1 --> A' + e( 8 - 8) = 28.91671 eV 1 --> A'' + e( 9 - 9) = 32.21574 eV 1 --> A' + e( 10 - 10) = 37.55364 eV 1 --> A'' + e( 11 - 11) = 39.69207 eV 1 --> A'' + e( 12 - 12) = 47.46922 eV 1 --> A' + e( 13 - 13) = 53.18402 eV 1 --> A' + e( 14 - 14) = 55.33891 eV 1 --> A'' + e( 15 - 15) = 59.22868 eV 1 --> A' + e( 16 - 16) = 60.46612 eV 1 --> A'' + e( 17 - 17) = 62.28512 eV 1 --> A'' + e( 18 - 18) = 64.59668 eV 1 --> A'' + e( 19 - 19) = 65.49531 eV 1 --> A' + e( 20 - 20) = 68.65694 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.72500, 0.77500, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.37691 eV 1 --> A' + e( 2 - 2) = 1.61693 eV 1 --> A'' + e( 3 - 3) = 4.04896 eV 1 --> A' + e( 4 - 4) = 7.93035 eV 1 --> A'' + e( 5 - 5) = 19.18145 eV 1 --> A'' + e( 6 - 6) = 24.17033 eV 1 --> A' + e( 7 - 7) = 27.72633 eV 1 --> A' + e( 8 - 8) = 28.96066 eV 1 --> A'' + e( 9 - 9) = 32.17863 eV 1 --> A' + e( 10 - 10) = 37.63466 eV 1 --> A'' + e( 11 - 11) = 39.58259 eV 1 --> A'' + e( 12 - 12) = 47.53794 eV 1 --> A' + e( 13 - 13) = 53.09259 eV 1 --> A' + e( 14 - 14) = 55.34873 eV 1 --> A'' + e( 15 - 15) = 59.24013 eV 1 --> A' + e( 16 - 16) = 60.44084 eV 1 --> A'' + e( 17 - 17) = 62.34636 eV 1 --> A'' + e( 18 - 18) = 64.53157 eV 1 --> A'' + e( 19 - 19) = 65.59159 eV 1 --> A' + e( 20 - 20) = 68.66775 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.73333, 0.76667, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.37133 eV 1 --> A' + e( 2 - 2) = 1.61482 eV 1 --> A'' + e( 3 - 3) = 4.04324 eV 1 --> A' + e( 4 - 4) = 7.96310 eV 1 --> A'' + e( 5 - 5) = 19.13630 eV 1 --> A'' + e( 6 - 6) = 24.16800 eV 1 --> A' + e( 7 - 7) = 27.75253 eV 1 --> A' + e( 8 - 8) = 28.99230 eV 1 --> A'' + e( 9 - 9) = 32.15173 eV 1 --> A' + e( 10 - 10) = 37.69870 eV 1 --> A'' + e( 11 - 11) = 39.49795 eV 1 --> A'' + e( 12 - 12) = 47.58856 eV 1 --> A' + e( 13 - 13) = 53.02576 eV 1 --> A' + e( 14 - 14) = 55.35617 eV 1 --> A'' + e( 15 - 15) = 59.24815 eV 1 --> A' + e( 16 - 16) = 60.42232 eV 1 --> A'' + e( 17 - 17) = 62.39196 eV 1 --> A'' + e( 18 - 18) = 64.48357 eV 1 --> A'' + e( 19 - 19) = 65.66302 eV 1 --> A' + e( 20 - 20) = 68.67766 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.74167, 0.75833, 0.00000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.36804 eV 1 --> A' + e( 2 - 2) = 1.61373 eV 1 --> A'' + e( 3 - 3) = 4.04098 eV 1 --> A' + e( 4 - 4) = 7.98300 eV 1 --> A'' + e( 5 - 5) = 19.10930 eV 1 --> A'' + e( 6 - 6) = 24.16802 eV 1 --> A' + e( 7 - 7) = 27.76925 eV 1 --> A' + e( 8 - 8) = 29.01369 eV 1 --> A'' + e( 9 - 9) = 32.13653 eV 1 --> A' + e( 10 - 10) = 37.74145 eV 1 --> A'' + e( 11 - 11) = 39.44403 eV 1 --> A'' + e( 12 - 12) = 47.62041 eV 1 --> A' + e( 13 - 13) = 52.98542 eV 1 --> A' + e( 14 - 14) = 55.36132 eV 1 --> A'' + e( 15 - 15) = 59.25399 eV 1 --> A' + e( 16 - 16) = 60.41103 eV 1 --> A'' + e( 17 - 17) = 62.42120 eV 1 --> A'' + e( 18 - 18) = 64.45419 eV 1 --> A'' + e( 19 - 19) = 65.70924 eV 1 --> A' + e( 20 - 20) = 68.68476 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.75000, 0.75000, 0.00000 ) + + point group C_2v (mm2) + there are 4 classes + the character table: + + E C2 s_v s_v' +A_1 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 -1.00 +B_2 1.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + C2 2 + + s_v 3 + + s_v' 4 + + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = 0.36745 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 1.61377 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 4.04091 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 7.99140 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.10046 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 24.16853 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 27.77940 eV 1 --> B_1 D_3 S_3 + e( 8 - 8) = 29.02268 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.13333 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 37.75738 eV 1 --> B_2 D_4 S_4 + e( 11 - 11) = 39.42623 eV 1 --> A_2 D_2 S_2 + e( 12 - 12) = 47.63263 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 52.97411 eV 1 --> B_1 D_3 S_3 + e( 14 - 14) = 55.36326 eV 1 --> B_2 D_4 S_4 + e( 15 - 15) = 59.25611 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 60.40767 eV 1 --> A_2 D_2 S_2 + e( 17 - 17) = 62.43243 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 64.44720 eV 1 --> A_2 D_2 S_2 + e( 19 - 19) = 65.72593 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 68.68734 eV 1 --> B_1 D_3 S_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.72500, 0.72500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = 0.12194 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 1.82856 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 3.91109 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 8.17672 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.28578 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 25.04937 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 27.35472 eV 1 --> B_1 D_3 S_3 + e( 8 - 8) = 28.82949 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 31.54494 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 37.90674 eV 1 --> B_2 D_4 S_4 + e( 11 - 11) = 38.74025 eV 1 --> A_2 D_2 S_2 + e( 12 - 12) = 47.55243 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 53.18803 eV 1 --> B_1 D_3 S_3 + e( 14 - 14) = 54.72743 eV 1 --> B_2 D_4 S_4 + e( 15 - 15) = 59.36358 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 61.31185 eV 1 --> A_2 D_2 S_2 + e( 17 - 17) = 61.74360 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 65.07024 eV 1 --> A_2 D_2 S_2 + e( 19 - 19) = 65.71393 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 69.70760 eV 1 --> B_1 D_3 S_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.70000, 0.70000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -0.19716 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 2.06435 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 3.88320 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 8.37891 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.48594 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 25.91147 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 26.92108 eV 1 --> B_1 D_3 S_3 + e( 8 - 8) = 28.63640 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 30.99735 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 38.04524 eV 1 --> B_2 D_4 S_4 + e( 11 - 11) = 38.08793 eV 1 --> A_2 D_2 S_2 + e( 12 - 12) = 47.42799 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 53.42129 eV 1 --> B_1 D_3 S_3 + e( 14 - 14) = 54.11821 eV 1 --> B_2 D_4 S_4 + e( 15 - 15) = 59.39173 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 60.98630 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 62.11206 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 65.82020 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 65.82389 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 70.79666 eV 1 --> B_1 D_3 S_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.67500, 0.67500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -0.57468 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 2.32009 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 3.94259 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 8.59424 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.69914 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 26.47894 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 26.70623 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 28.44362 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 30.52473 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 37.47048 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.16530 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 47.27543 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 53.53130 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.67158 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 59.27460 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 60.19051 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 62.80709 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 66.08070 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 66.68197 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 71.92538 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.65000, 0.65000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -0.99221 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 2.59565 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 4.07330 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 8.82193 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.92387 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 26.03207 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 27.33665 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 28.26022 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 30.21648 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 36.89033 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.26610 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 47.11353 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 52.96066 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.93802 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 58.98164 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 59.39308 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 63.41541 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 66.50692 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 67.58793 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 71.91956 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.62500, 0.62500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -1.43355 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 2.89076 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 4.26071 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 9.05966 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.15776 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 25.58391 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 27.62860 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 28.07378 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 30.23636 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 36.34937 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.33435 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.95920 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 52.39780 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.21963 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 58.52150 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 58.62029 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 63.95908 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 67.07061 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 68.44150 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 71.90025 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.60000, 0.60000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -1.88591 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 3.20542 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 4.49310 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 9.30644 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.39823 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 25.13735 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 27.51464 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.89822 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 30.63655 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 35.84983 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.37019 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.82753 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 51.83282 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.51518 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 57.90867 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 57.92358 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 64.44955 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 67.71389 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 69.08693 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 71.86971 eV 1 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.57500, 0.57500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -2.34112 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 3.53758 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 4.76197 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 9.55986 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.64100 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 24.69418 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 27.16513 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.72537 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 31.23634 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 35.39363 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.36594 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.73054 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 51.25521 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.82223 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 57.23591 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 57.27763 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 64.87625 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 68.35493 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 69.31049 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 71.44247 eV 1 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.55000, 0.55000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -2.79236 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 3.88986 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 5.06405 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 9.81939 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.88422 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 24.25908 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 26.72411 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.56709 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 31.88538 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 34.98317 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.32680 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.67684 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 50.65849 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 55.14193 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 56.50372 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 56.75649 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 65.18489 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 68.91238 eV 1 --> A_1 D_1 S_1 + e( 19 - 19) = 69.04728 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 70.74844 eV 1 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.52500, 0.52500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -3.23459 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 4.26114 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 5.39436 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 10.08375 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.12307 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 23.83517 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 26.25308 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.42572 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.50767 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 34.62058 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.25350 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.66851 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 50.04077 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 55.47487 eV 1 --> B_1 D_3 S_3 + e( 15 - 15) = 55.76460 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 56.35757 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 65.22653 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 68.59222 eV 1 --> A_2 D_2 S_2 + e( 19 - 19) = 69.33838 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 69.80983 eV 1 --> B_2 D_4 S_4 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.50000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -3.66547 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 4.65001 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 5.74801 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 10.34836 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.34939 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 23.41992 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 25.77009 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.30062 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.06364 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 34.30763 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.13559 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.69629 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 49.40524 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 55.05884 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 55.81271 eV 1 --> B_1 D_3 S_3 + e( 16 - 16) = 56.07833 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 64.77476 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 68.38596 eV 1 --> A_2 D_2 S_2 + e( 19 - 19) = 68.68761 eV 1 --> B_2 D_4 S_4 + e( 20 - 20) = 69.64261 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.47500, 0.47500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -4.08206 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 5.05518 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 6.12200 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 10.61207 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.55615 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 23.01687 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 25.28829 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.19550 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.52975 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 34.04665 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 37.97924 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.73786 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 48.76172 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.43327 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 55.91578 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 56.15620 eV 1 --> B_1 D_3 S_3 + e( 17 - 17) = 63.83386 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 67.44343 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 68.56483 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 69.87504 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45000, 0.45000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -4.48210 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 5.47879 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 6.51750 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 10.87370 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.73821 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 22.62869 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 24.81826 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.11932 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.83991 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 33.90830 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 37.79696 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.75698 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 48.12312 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.94523 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 55.86182 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 56.50530 eV 1 --> B_1 D_3 S_3 + e( 17 - 17) = 62.62367 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 66.13453 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 68.98032 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 70.08729 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.42500, 0.42500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -4.86502 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 5.91883 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 6.92897 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 11.12970 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.88631 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 22.25553 eV 1 --> B_1 D_3 S_3 + e( 7 - 7) = 24.35575 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.06730 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.68939 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.18554 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 37.58925 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.70141 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 47.50085 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.64834 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 55.90284 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 56.85573 eV 1 --> B_1 D_3 S_3 + e( 17 - 17) = 61.29375 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 64.78880 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 69.51669 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 70.30372 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.40000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -5.22913 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 6.37513 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 7.35568 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 11.37840 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.89893 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 21.99462 eV 1 --> B_2 D_4 S_4 + e( 7 - 7) = 23.90527 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.04286 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.59713 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.36966 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 37.37066 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.52763 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 46.90493 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.58574 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 56.03121 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 57.20588 eV 1 --> B_1 D_3 S_3 + e( 17 - 17) = 59.91485 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 63.43035 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 70.12342 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 70.54614 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 0.37500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -5.57362 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 6.84592 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 7.79571 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 11.61831 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.56077 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 22.05526 eV 1 --> B_2 D_4 S_4 + e( 7 - 7) = 23.46900 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.04442 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.56502 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.47052 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 37.15352 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 46.22054 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 46.34253 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.76413 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 56.22728 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 57.55520 eV 1 --> B_1 D_3 S_3 + e( 17 - 17) = 58.52074 eV 1 --> A_2 D_2 S_2 + e( 18 - 18) = 62.07450 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 70.77866 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 70.82998 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.35000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -5.89817 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 7.33060 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 8.24688 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 11.84619 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 21.24019 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 22.06352 eV 1 --> B_2 D_4 S_4 + e( 7 - 7) = 23.04413 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.06493 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.59462 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.49471 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 36.94906 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 45.79938 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 45.81807 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.15153 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 56.48098 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 57.12820 eV 1 --> A_2 D_2 S_2 + e( 17 - 17) = 57.89713 eV 1 --> B_1 D_3 S_3 + e( 18 - 18) = 60.73177 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 71.16410 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 71.47182 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.32500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.20195 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 7.82792 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 8.70701 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 12.06096 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.93889 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 22.01897 eV 1 --> B_2 D_4 S_4 + e( 7 - 7) = 22.63210 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.09664 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.68732 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.45616 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 36.77766 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 45.30202 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 45.33347 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.69478 eV 1 --> A_1 D_1 S_1 + e( 15 - 15) = 55.74815 eV 1 --> A_2 D_2 S_2 + e( 16 - 16) = 56.78311 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 58.23088 eV 1 --> B_1 D_3 S_3 + e( 18 - 18) = 59.41089 eV 1 --> B_2 D_4 S_4 + e( 19 - 19) = 71.56068 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 72.19705 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.30000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.48439 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 8.33691 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 9.17389 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 12.26111 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.65612 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 21.92238 eV 1 --> B_2 D_4 S_4 + e( 7 - 7) = 22.23190 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.13002 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.84412 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.36606 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 36.65669 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 44.76668 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 44.88844 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 54.38731 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 55.33774 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 57.12384 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 58.12034 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 58.54994 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 72.02859 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 72.95054 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.27500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.74535 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 8.85524 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 9.64414 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 12.44549 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.39532 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 21.77615 eV 1 --> B_2 D_4 S_4 + e( 7 - 7) = 21.84487 eV 1 --> A_1 D_1 S_1 + e( 8 - 8) = 27.15486 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 34.06563 eV 1 --> A_2 D_2 S_2 + e( 10 - 10) = 34.23551 eV 1 --> A_1 D_1 S_1 + e( 11 - 11) = 36.60264 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 44.22399 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 44.48102 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 53.05035 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 56.03482 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 56.85635 eV 1 --> B_2 D_4 S_4 + e( 17 - 17) = 57.50107 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 58.85865 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 72.58106 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 73.72935 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -6.98357 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 9.38088 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 10.11521 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 12.61332 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 20.16153 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 21.47188 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 21.58617 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 27.16119 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 34.07979 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 34.35206 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 36.62793 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 43.69713 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 44.10790 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 51.74078 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 55.64250 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 56.75173 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 57.89750 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 59.16855 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 73.22925 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 74.53076 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 0.22500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.20060 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 9.90813 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 10.57839 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 12.75789 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.94099 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 21.10507 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 21.34917 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 27.14191 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.89605 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 34.70315 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 36.73846 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 43.19816 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 43.76447 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 50.45886 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 54.47206 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 57.44665 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 58.29698 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 59.43468 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 73.97263 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 75.35038 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.20000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.39521 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 10.43574 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 11.03657 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 12.89102 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.74458 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 20.75633 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 21.07626 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 27.10013 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.70025 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 35.11823 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 36.93794 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 42.74130 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 43.44550 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 49.21208 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 53.35639 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 58.10204 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 58.69883 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 59.68538 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 74.82014 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 76.18646 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 0.17500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.56727 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 10.95753 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 11.48065 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.00692 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.57053 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 20.42239 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 20.77252 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 27.04002 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.50075 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 35.59623 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 37.22233 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 42.33229 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 43.14414 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 47.99989 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 52.30512 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 58.69891 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 59.09164 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 59.91202 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 75.77020 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 77.03279 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.15000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.71667 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 11.46532 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 11.90228 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.10589 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.41912 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 20.10610 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 20.44632 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 26.96841 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.30610 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 36.13568 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 37.58274 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 41.97496 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 42.85211 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 46.82429 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 51.33037 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 59.22391 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 59.46184 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 60.11254 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 76.81358 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 77.88168 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 0.12500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.84296 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 11.95090 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 12.29551 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.18839 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.29197 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 19.81452 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 20.11033 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 26.89313 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 33.12612 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 36.73473 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.00710 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 41.67256 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 42.55971 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 45.68736 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 50.44780 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 59.68196 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 59.80510 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 60.29008 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 77.93075 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 78.72129 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.10000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -7.94666 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 12.39711 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 12.64644 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.25461 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.18615 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 19.54966 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 19.77964 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 26.82160 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.96534 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 37.39101 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.47963 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 41.42510 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 42.25523 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 44.59131 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 49.67658 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 60.04573 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 60.10444 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 60.43198 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 79.07209 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 79.53252 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 0.07500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.02741 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 12.78884 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 12.94422 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.30369 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.10392 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 19.32373 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 19.47558 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 26.75998 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.83197 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 38.10121 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 38.98204 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 41.23344 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 41.92818 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 43.53892 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 49.03986 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 60.32909 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 60.35199 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 60.54434 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 80.14227 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 80.28289 eV 1 --> A_2 D_2 S_2 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.05000, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.08512 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 13.09055 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 13.17011 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.33619 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.04510 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 19.14832 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 19.22434 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 26.71262 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.73226 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 38.85932 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 39.48920 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 41.09634 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 41.57105 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 42.53598 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 48.56187 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 60.53028 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 60.53699 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 60.62522 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 80.91966 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 80.96240 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 0.02500, 0.00000 ) + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = -8.11977 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 13.29368 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 13.31494 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 13.35757 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.00977 eV 1 --> B_1 D_3 S_3 + e( 6 - 6) = 19.03654 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 19.05713 eV 1 --> B_2 D_4 S_4 + e( 8 - 8) = 26.68306 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.67061 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 39.64521 eV 1 --> A_2 D_2 S_2 + e( 11 - 11) = 39.95779 eV 1 --> B_2 D_4 S_4 + e( 12 - 12) = 41.01469 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 41.20599 eV 1 --> B_2 D_4 S_4 + e( 14 - 14) = 41.60391 eV 1 --> A_2 D_2 S_2 + e( 15 - 15) = 48.26475 eV 1 --> B_2 D_4 S_4 + e( 16 - 16) = 60.65038 eV 1 --> A_1 D_1 S_1 + e( 17 - 17) = 60.65151 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 60.67400 eV 1 --> B_1 D_3 S_3 + e( 19 - 19) = 81.36682 eV 1 --> A_2 D_2 S_2 + e( 20 - 20) = 81.40501 eV 1 --> A_1 D_1 S_1 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 0.00000, 0.00000 ) + + point group O_h (m-3m) + there are 10 classes + the character table: + + E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d +A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 +A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00 +E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00 +T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00 +T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00 +A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 +A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00 +E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00 +T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00 +T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 8C3 17 19 20 18 24 21 22 23 + + 3C2 2 4 3 + + 6C4 7 8 15 16 12 11 + + 6C2' 5 6 14 13 10 9 + + i 25 + + 8S6 41 43 44 42 48 45 46 47 + + 3s_h 26 28 27 + + 6S4 31 32 39 40 36 35 + + 6s_d 29 30 38 37 34 33 + + + Band symmetry, O_h (m-3m) point group: + + e( 1 - 1) = -8.13132 eV 1 --> A_1g G_1 G_1+ + e( 2 - 4) = 13.36467 eV 3 --> T_2g G_25' G_5+ + e( 5 - 7) = 18.99798 eV 3 --> T_1u G_15 G_4- + e( 8 - 8) = 26.67301 eV 1 --> A_2u G_2' G_2- + e( 9 - 9) = 32.64976 eV 1 --> A_1g G_1 G_1+ + e( 10 - 11) = 40.21290 eV 2 --> E_u G_12' G_3- + e( 12 - 14) = 40.98752 eV 3 --> T_2g G_25' G_5+ + e( 15 - 15) = 48.16386 eV 1 --> A_2u G_2' G_2- + e( 16 - 18) = 60.69029 eV 3 --> T_1u G_15 G_4- + e( 19 - 20) = 81.53083 eV 2 --> ? + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 0.01667, 0.01667 ) + + point group C_3v (3m) + there are 3 classes + the character table: + + E 2C3 3s_v +A_1 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 +E 2.00 -1.00 0.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + 2C3 2 3 + + 3s_v 4 5 6 + + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.12362 eV 1 --> A_1 L_1 + e( 2 - 2) = 13.30764 eV 1 --> A_1 L_1 + e( 3 - 4) = 13.35044 eV 2 --> E L_3 + e( 5 - 6) = 19.01650 eV 2 --> E L_3 + e( 7 - 7) = 19.03420 eV 1 --> A_1 L_1 + e( 8 - 8) = 26.67974 eV 1 --> A_1 L_1 + e( 9 - 9) = 32.66367 eV 1 --> A_1 L_1 + e( 10 - 11) = 39.90104 eV 2 --> E L_3 + e( 12 - 12) = 40.95184 eV 1 --> A_1 L_1 + e( 13 - 14) = 41.33032 eV 2 --> E L_3 + e( 15 - 15) = 48.23106 eV 1 --> A_1 L_1 + e( 16 - 16) = 60.65880 eV 1 --> A_1 L_1 + e( 17 - 18) = 60.67436 eV 2 --> E L_3 + e( 19 - 20) = 81.42837 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 0.03333, 0.03333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.10052 eV 1 --> A_1 L_1 + e( 2 - 2) = 13.14173 eV 1 --> A_1 L_1 + e( 3 - 4) = 13.30850 eV 2 --> E L_3 + e( 5 - 6) = 19.07116 eV 2 --> E L_3 + e( 7 - 7) = 19.13782 eV 1 --> A_1 L_1 + e( 8 - 8) = 26.69994 eV 1 --> A_1 L_1 + e( 9 - 9) = 32.70494 eV 1 --> A_1 L_1 + e( 10 - 11) = 39.40125 eV 2 --> E L_3 + e( 12 - 12) = 40.84932 eV 1 --> A_1 L_1 + e( 13 - 14) = 41.92306 eV 2 --> E L_3 + e( 15 - 15) = 48.42827 eV 1 --> A_1 L_1 + e( 16 - 16) = 60.56578 eV 1 --> A_1 L_1 + e( 17 - 18) = 60.62619 eV 2 --> E L_3 + e( 19 - 20) = 81.11214 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 0.05000, 0.05000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.06203 eV 1 --> A_1 L_1 + e( 2 - 2) = 12.88392 eV 1 --> A_1 L_1 + e( 3 - 4) = 13.24100 eV 2 --> E L_3 + e( 5 - 6) = 19.15950 eV 2 --> E L_3 + e( 7 - 7) = 19.29633 eV 1 --> A_1 L_1 + e( 8 - 8) = 26.73361 eV 1 --> A_1 L_1 + e( 9 - 9) = 32.77210 eV 1 --> A_1 L_1 + e( 10 - 11) = 38.90167 eV 2 --> E L_3 + e( 12 - 12) = 40.69275 eV 1 --> A_1 L_1 + e( 13 - 14) = 42.57792 eV 2 --> E L_3 + e( 15 - 15) = 48.74405 eV 1 --> A_1 L_1 + e( 16 - 16) = 60.41550 eV 1 --> A_1 L_1 + e( 17 - 18) = 60.54466 eV 2 --> E L_3 + e( 19 - 20) = 80.58188 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 0.06667, 0.06667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -8.00818 eV 1 --> A_1 L_1 + e( 2 - 2) = 12.54720 eV 1 --> A_1 L_1 + e( 3 - 4) = 13.15282 eV 2 --> E L_3 + e( 5 - 6) = 19.27784 eV 2 --> E L_3 + e( 7 - 7) = 19.49356 eV 1 --> A_1 L_1 + e( 8 - 8) = 26.78069 eV 1 --> A_1 L_1 + e( 9 - 9) = 32.86273 eV 1 --> A_1 L_1 + e( 10 - 11) = 38.42770 eV 2 --> E L_3 + e( 12 - 12) = 40.49707 eV 1 --> A_1 L_1 + e( 13 - 14) = 43.27063 eV 2 --> E L_3 + e( 15 - 15) = 49.16350 eV 1 --> A_1 L_1 + e( 16 - 16) = 60.21457 eV 1 --> A_1 L_1 + e( 17 - 18) = 60.42798 eV 2 --> E L_3 + e( 19 - 20) = 79.88286 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 0.08333, 0.08333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.93894 eV 1 --> A_1 L_1 + e( 2 - 2) = 12.14699 eV 1 --> A_1 L_1 + e( 3 - 4) = 13.04373 eV 2 --> E L_3 + e( 5 - 6) = 19.42167 eV 2 --> E L_3 + e( 7 - 7) = 19.71332 eV 1 --> A_1 L_1 + e( 8 - 8) = 26.84096 eV 1 --> A_1 L_1 + e( 9 - 9) = 32.97346 eV 1 --> A_1 L_1 + e( 10 - 11) = 37.98644 eV 2 --> E L_3 + e( 12 - 12) = 40.27786 eV 1 --> A_1 L_1 + e( 13 - 14) = 43.99366 eV 2 --> E L_3 + e( 15 - 15) = 49.67158 eV 1 --> A_1 L_1 + e( 16 - 16) = 59.97677 eV 1 --> A_1 L_1 + e( 17 - 18) = 60.27430 eV 2 --> E L_3 + e( 19 - 20) = 79.08504 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 0.10000, 0.10000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.85443 eV 1 --> A_1 L_1 + e( 2 - 2) = 11.69900 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.92552 eV 2 --> E L_3 + e( 5 - 6) = 19.58613 eV 2 --> E L_3 + e( 7 - 7) = 19.94339 eV 1 --> A_1 L_1 + e( 8 - 8) = 26.91448 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.09998 eV 1 --> A_1 L_1 + e( 10 - 11) = 37.58187 eV 2 --> E L_3 + e( 12 - 12) = 40.05026 eV 1 --> A_1 L_1 + e( 13 - 14) = 44.74627 eV 2 --> E L_3 + e( 15 - 15) = 50.25495 eV 1 --> A_1 L_1 + e( 16 - 16) = 59.70023 eV 1 --> A_1 L_1 + e( 17 - 18) = 60.07962 eV 2 --> E L_3 + e( 19 - 20) = 78.25337 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 0.11667, 0.11667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.75465 eV 1 --> A_1 L_1 + e( 2 - 2) = 11.21153 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.78959 eV 2 --> E L_3 + e( 5 - 6) = 19.76523 eV 2 --> E L_3 + e( 7 - 7) = 20.17261 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.00044 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.23712 eV 1 --> A_1 L_1 + e( 10 - 11) = 37.21632 eV 2 --> E L_3 + e( 12 - 12) = 39.82536 eV 1 --> A_1 L_1 + e( 13 - 14) = 45.52366 eV 2 --> E L_3 + e( 15 - 15) = 50.90276 eV 1 --> A_1 L_1 + e( 16 - 16) = 59.40102 eV 1 --> A_1 L_1 + e( 17 - 18) = 59.84142 eV 2 --> E L_3 + e( 19 - 20) = 77.42588 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 0.13333, 0.13333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.64014 eV 1 --> A_1 L_1 + e( 2 - 2) = 10.69588 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.64561 eV 2 --> E L_3 + e( 5 - 6) = 19.95303 eV 2 --> E L_3 + e( 7 - 7) = 20.39194 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.09843 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.37581 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.89238 eV 2 --> E L_3 + e( 12 - 12) = 39.61346 eV 1 --> A_1 L_1 + e( 13 - 14) = 46.32620 eV 2 --> E L_3 + e( 15 - 15) = 51.60637 eV 1 --> A_1 L_1 + e( 16 - 16) = 59.07660 eV 1 --> A_1 L_1 + e( 17 - 18) = 59.55170 eV 2 --> E L_3 + e( 19 - 20) = 76.63038 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 0.15000, 0.15000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.50996 eV 1 --> A_1 L_1 + e( 2 - 2) = 10.16071 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.49890 eV 2 --> E L_3 + e( 5 - 6) = 20.14796 eV 2 --> E L_3 + e( 7 - 7) = 20.60589 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.20763 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.51618 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.61240 eV 2 --> E L_3 + e( 12 - 12) = 39.42308 eV 1 --> A_1 L_1 + e( 13 - 14) = 47.15350 eV 2 --> E L_3 + e( 15 - 15) = 52.35904 eV 1 --> A_1 L_1 + e( 16 - 16) = 58.76824 eV 1 --> A_1 L_1 + e( 17 - 18) = 59.22202 eV 2 --> E L_3 + e( 19 - 20) = 75.88542 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 0.16667, 0.16667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.36478 eV 1 --> A_1 L_1 + e( 2 - 2) = 9.61049 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.34764 eV 2 --> E L_3 + e( 5 - 6) = 20.34317 eV 2 --> E L_3 + e( 7 - 7) = 20.80259 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.32679 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.64922 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.37824 eV 2 --> E L_3 + e( 12 - 12) = 39.25938 eV 1 --> A_1 L_1 + e( 13 - 14) = 48.00348 eV 2 --> E L_3 + e( 15 - 15) = 53.15483 eV 1 --> A_1 L_1 + e( 16 - 16) = 58.46458 eV 1 --> A_1 L_1 + e( 17 - 18) = 58.83672 eV 2 --> E L_3 + e( 19 - 20) = 75.19786 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 0.18333, 0.18333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.20460 eV 1 --> A_1 L_1 + e( 2 - 2) = 9.04988 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.19619 eV 2 --> E L_3 + e( 5 - 6) = 20.53514 eV 2 --> E L_3 + e( 7 - 7) = 20.98353 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.45447 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.76993 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.19193 eV 2 --> E L_3 + e( 12 - 12) = 39.12559 eV 1 --> A_1 L_1 + e( 13 - 14) = 48.87581 eV 2 --> E L_3 + e( 15 - 15) = 53.98801 eV 1 --> A_1 L_1 + e( 16 - 16) = 58.18100 eV 1 --> A_1 L_1 + e( 17 - 18) = 58.39986 eV 2 --> E L_3 + e( 19 - 20) = 74.57564 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 0.20000, 0.20000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -7.03002 eV 1 --> A_1 L_1 + e( 2 - 2) = 8.48220 eV 1 --> A_1 L_1 + e( 3 - 4) = 12.04607 eV 2 --> E L_3 + e( 5 - 6) = 20.71736 eV 2 --> E L_3 + e( 7 - 7) = 21.14764 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.58892 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.87236 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.05494 eV 2 --> E L_3 + e( 12 - 12) = 39.02159 eV 1 --> A_1 L_1 + e( 13 - 14) = 49.76950 eV 2 --> E L_3 + e( 15 - 15) = 54.85059 eV 1 --> A_1 L_1 + e( 16 - 17) = 57.90405 eV 2 --> E L_3 + e( 18 - 18) = 57.92837 eV 1 --> A_1 L_1 + e( 19 - 20) = 74.01904 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 0.21667, 0.21667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.84027 eV 1 --> A_1 L_1 + e( 2 - 2) = 7.91040 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.89938 eV 2 --> E L_3 + e( 5 - 6) = 20.89235 eV 2 --> E L_3 + e( 7 - 7) = 21.29643 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.72755 eV 1 --> A_1 L_1 + e( 9 - 9) = 33.95878 eV 1 --> A_1 L_1 + e( 10 - 11) = 35.96889 eV 2 --> E L_3 + e( 12 - 12) = 38.94658 eV 1 --> A_1 L_1 + e( 13 - 14) = 50.68333 eV 2 --> E L_3 + e( 15 - 15) = 55.72432 eV 1 --> A_1 L_1 + e( 16 - 17) = 57.36915 eV 2 --> E L_3 + e( 18 - 18) = 57.73526 eV 1 --> A_1 L_1 + e( 19 - 20) = 73.53343 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 0.23333, 0.23333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.63585 eV 1 --> A_1 L_1 + e( 2 - 2) = 7.33807 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.75866 eV 2 --> E L_3 + e( 5 - 6) = 21.05517 eV 2 --> E L_3 + e( 7 - 7) = 21.43016 eV 1 --> A_1 L_1 + e( 8 - 8) = 27.86945 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.02876 eV 1 --> A_1 L_1 + e( 10 - 11) = 35.93446 eV 2 --> E L_3 + e( 12 - 12) = 38.89545 eV 1 --> A_1 L_1 + e( 13 - 14) = 51.61609 eV 2 --> E L_3 + e( 15 - 15) = 56.53594 eV 1 --> A_1 L_1 + e( 16 - 17) = 56.79151 eV 2 --> E L_3 + e( 18 - 18) = 57.67952 eV 1 --> A_1 L_1 + e( 19 - 20) = 73.11479 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 0.25000, 0.25000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.41742 eV 1 --> A_1 L_1 + e( 2 - 2) = 6.76642 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.62093 eV 2 --> E L_3 + e( 5 - 6) = 21.20278 eV 2 --> E L_3 + e( 7 - 7) = 21.54750 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.00620 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.08241 eV 1 --> A_1 L_1 + e( 10 - 11) = 35.95182 eV 2 --> E L_3 + e( 12 - 12) = 38.85648 eV 1 --> A_1 L_1 + e( 13 - 14) = 52.56196 eV 2 --> E L_3 + e( 15 - 16) = 56.17842 eV 2 --> E L_3 + e( 17 - 17) = 56.97346 eV 1 --> A_1 L_1 + e( 18 - 18) = 58.07305 eV 1 --> A_1 L_1 + e( 19 - 20) = 72.75872 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.26667, 0.26667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -6.18438 eV 1 --> A_1 L_1 + e( 2 - 2) = 6.19694 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.49008 eV 2 --> E L_3 + e( 5 - 6) = 21.33449 eV 2 --> E L_3 + e( 7 - 7) = 21.65352 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.14049 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.12902 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.02054 eV 2 --> E L_3 + e( 12 - 12) = 38.82888 eV 1 --> A_1 L_1 + e( 13 - 14) = 53.50666 eV 2 --> E L_3 + e( 15 - 16) = 55.55313 eV 2 --> E L_3 + e( 17 - 17) = 57.02788 eV 1 --> A_1 L_1 + e( 18 - 18) = 58.93359 eV 1 --> A_1 L_1 + e( 19 - 20) = 72.46166 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.28333, 0.28333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -5.93773 eV 1 --> A_1 L_1 + e( 2 - 2) = 5.63154 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.36621 eV 2 --> E L_3 + e( 5 - 6) = 21.44749 eV 2 --> E L_3 + e( 7 - 7) = 21.74762 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.27264 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.16880 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.13892 eV 2 --> E L_3 + e( 12 - 12) = 38.80185 eV 1 --> A_1 L_1 + e( 13 - 14) = 54.28874 eV 2 --> E L_3 + e( 15 - 16) = 55.07935 eV 2 --> E L_3 + e( 17 - 17) = 57.02983 eV 1 --> A_1 L_1 + e( 18 - 18) = 59.92818 eV 1 --> A_1 L_1 + e( 19 - 20) = 72.21551 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.30000, 0.30000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -5.67713 eV 1 --> A_1 L_1 + e( 2 - 2) = 5.07360 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.25035 eV 2 --> E L_3 + e( 5 - 6) = 21.54705 eV 2 --> E L_3 + e( 7 - 7) = 21.83158 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.40075 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.21331 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.30558 eV 2 --> E L_3 + e( 12 - 12) = 38.76902 eV 1 --> A_1 L_1 + e( 13 - 14) = 53.99982 eV 2 --> E L_3 + e( 15 - 16) = 55.67875 eV 2 --> E L_3 + e( 17 - 17) = 57.06761 eV 1 --> A_1 L_1 + e( 18 - 18) = 60.97488 eV 1 --> A_1 L_1 + e( 19 - 20) = 72.01959 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.31667, 0.31667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -5.40337 eV 1 --> A_1 L_1 + e( 2 - 2) = 4.52272 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.14240 eV 2 --> E L_3 + e( 5 - 6) = 21.62930 eV 2 --> E L_3 + e( 7 - 7) = 21.90480 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.52010 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.26393 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.51650 eV 2 --> E L_3 + e( 12 - 12) = 38.72092 eV 1 --> A_1 L_1 + e( 13 - 14) = 53.33077 eV 2 --> E L_3 + e( 15 - 16) = 56.66025 eV 2 --> E L_3 + e( 17 - 17) = 57.15134 eV 1 --> A_1 L_1 + e( 18 - 18) = 62.05318 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.86081 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.33333, 0.33333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -5.11700 eV 1 --> A_1 L_1 + e( 2 - 2) = 3.98077 eV 1 --> A_1 L_1 + e( 3 - 4) = 11.04289 eV 2 --> E L_3 + e( 5 - 6) = 21.69649 eV 2 --> E L_3 + e( 7 - 7) = 21.96902 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.62903 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.32547 eV 1 --> A_1 L_1 + e( 10 - 11) = 36.76771 eV 2 --> E L_3 + e( 12 - 12) = 38.65461 eV 1 --> A_1 L_1 + e( 13 - 14) = 52.62631 eV 2 --> E L_3 + e( 15 - 15) = 57.28635 eV 1 --> A_1 L_1 + e( 16 - 17) = 57.68772 eV 2 --> E L_3 + e( 18 - 18) = 63.15337 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.73515 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.35000, 0.35000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -4.81878 eV 1 --> A_1 L_1 + e( 2 - 2) = 3.44930 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.95214 eV 2 --> E L_3 + e( 5 - 6) = 21.75003 eV 2 --> E L_3 + e( 7 - 7) = 22.02506 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.72625 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.40082 eV 1 --> A_1 L_1 + e( 10 - 11) = 37.05384 eV 2 --> E L_3 + e( 12 - 12) = 38.56789 eV 1 --> A_1 L_1 + e( 13 - 14) = 51.91873 eV 2 --> E L_3 + e( 15 - 15) = 57.47030 eV 1 --> A_1 L_1 + e( 16 - 17) = 58.73515 eV 2 --> E L_3 + e( 18 - 18) = 64.26665 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.63607 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.36667, 0.36667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -4.50980 eV 1 --> A_1 L_1 + e( 2 - 2) = 2.93004 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.87041 eV 2 --> E L_3 + e( 5 - 6) = 21.79159 eV 2 --> E L_3 + e( 7 - 7) = 22.07363 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.81101 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.49134 eV 1 --> A_1 L_1 + e( 10 - 11) = 37.36823 eV 2 --> E L_3 + e( 12 - 12) = 38.46076 eV 1 --> A_1 L_1 + e( 13 - 14) = 51.22173 eV 2 --> E L_3 + e( 15 - 15) = 57.69725 eV 1 --> A_1 L_1 + e( 16 - 17) = 59.79499 eV 2 --> E L_3 + e( 18 - 18) = 65.38130 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.55693 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.38333, 0.38333, 0.38333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -4.19163 eV 1 --> A_1 L_1 + e( 2 - 2) = 2.42676 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.79696 eV 2 --> E L_3 + e( 5 - 6) = 21.82275 eV 2 --> E L_3 + e( 7 - 7) = 22.11530 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.88159 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.59842 eV 1 --> A_1 L_1 + e( 10 - 11) = 37.70258 eV 2 --> E L_3 + e( 12 - 12) = 38.33482 eV 1 --> A_1 L_1 + e( 13 - 14) = 50.54670 eV 2 --> E L_3 + e( 15 - 15) = 57.95943 eV 1 --> A_1 L_1 + e( 16 - 17) = 60.86079 eV 2 --> E L_3 + e( 18 - 18) = 66.47970 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.49073 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.40000, 0.40000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -3.86665 eV 1 --> A_1 L_1 + e( 2 - 2) = 1.93892 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.73382 eV 2 --> E L_3 + e( 5 - 6) = 21.84568 eV 2 --> E L_3 + e( 7 - 7) = 22.15060 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.94124 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.71656 eV 1 --> A_1 L_1 + e( 10 - 11) = 38.04685 eV 2 --> E L_3 + e( 12 - 12) = 38.19482 eV 1 --> A_1 L_1 + e( 13 - 14) = 49.90554 eV 2 --> E L_3 + e( 15 - 15) = 58.24209 eV 1 --> A_1 L_1 + e( 16 - 17) = 61.92799 eV 2 --> E L_3 + e( 18 - 18) = 67.52663 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.42920 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.41667, 0.41667, 0.41667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -3.53869 eV 1 --> A_1 L_1 + e( 2 - 2) = 1.47256 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.68021 eV 2 --> E L_3 + e( 5 - 6) = 21.86190 eV 2 --> E L_3 + e( 7 - 7) = 22.17992 eV 1 --> A_1 L_1 + e( 8 - 8) = 28.98922 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.84312 eV 1 --> A_1 L_1 + e( 10 - 10) = 38.04663 eV 1 --> A_1 L_1 + e( 11 - 12) = 38.38835 eV 2 --> E L_3 + e( 13 - 14) = 49.31194 eV 2 --> E L_3 + e( 15 - 15) = 58.53197 eV 1 --> A_1 L_1 + e( 16 - 17) = 62.98637 eV 2 --> E L_3 + e( 18 - 18) = 68.46357 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.36191 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.43333, 0.43333, 0.43333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -3.21418 eV 1 --> A_1 L_1 + e( 2 - 2) = 1.03445 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.63704 eV 2 --> E L_3 + e( 5 - 6) = 21.87308 eV 2 --> E L_3 + e( 7 - 7) = 22.20539 eV 1 --> A_1 L_1 + e( 8 - 8) = 29.03243 eV 1 --> A_1 L_1 + e( 9 - 9) = 34.97216 eV 1 --> A_1 L_1 + e( 10 - 10) = 37.90748 eV 1 --> A_1 L_1 + e( 11 - 12) = 38.71157 eV 2 --> E L_3 + e( 13 - 14) = 48.78236 eV 2 --> E L_3 + e( 15 - 15) = 58.81194 eV 1 --> A_1 L_1 + e( 16 - 17) = 64.02190 eV 2 --> E L_3 + e( 18 - 18) = 69.19721 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.27504 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45000, 0.45000, 0.45000 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -2.90495 eV 1 --> A_1 L_1 + e( 2 - 2) = 0.63640 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.60247 eV 2 --> E L_3 + e( 5 - 6) = 21.87857 eV 2 --> E L_3 + e( 7 - 7) = 22.22326 eV 1 --> A_1 L_1 + e( 8 - 8) = 29.05996 eV 1 --> A_1 L_1 + e( 9 - 9) = 35.09306 eV 1 --> A_1 L_1 + e( 10 - 10) = 37.76948 eV 1 --> A_1 L_1 + e( 11 - 12) = 38.99586 eV 2 --> E L_3 + e( 13 - 14) = 48.33500 eV 2 --> E L_3 + e( 15 - 15) = 59.06130 eV 1 --> A_1 L_1 + e( 16 - 17) = 65.00444 eV 2 --> E L_3 + e( 18 - 18) = 69.64069 eV 1 --> A_1 L_1 + e( 19 - 20) = 71.13936 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.46667, 0.46667, 0.46667 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -2.63183 eV 1 --> A_1 L_1 + e( 2 - 2) = 0.29990 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.57792 eV 2 --> E L_3 + e( 5 - 6) = 21.88294 eV 2 --> E L_3 + e( 7 - 7) = 22.23594 eV 1 --> A_1 L_1 + e( 8 - 8) = 29.07881 eV 1 --> A_1 L_1 + e( 9 - 9) = 35.19486 eV 1 --> A_1 L_1 + e( 10 - 10) = 37.65509 eV 1 --> A_1 L_1 + e( 11 - 12) = 39.22305 eV 2 --> E L_3 + e( 13 - 14) = 47.99279 eV 2 --> E L_3 + e( 15 - 15) = 59.25973 eV 1 --> A_1 L_1 + e( 16 - 17) = 65.88143 eV 2 --> E L_3 + e( 18 - 18) = 69.81969 eV 1 --> A_1 L_1 + e( 19 - 20) = 70.94727 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.48333, 0.48333, 0.48333 ) + + Band symmetry, C_3v (3m) point group: + + e( 1 - 1) = -2.43244 eV 1 --> A_1 L_1 + e( 2 - 2) = 0.06251 eV 1 --> A_1 L_1 + e( 3 - 4) = 10.56318 eV 2 --> E L_3 + e( 5 - 6) = 21.88530 eV 2 --> E L_3 + e( 7 - 7) = 22.24357 eV 1 --> A_1 L_1 + e( 8 - 8) = 29.08977 eV 1 --> A_1 L_1 + e( 9 - 9) = 35.26381 eV 1 --> A_1 L_1 + e( 10 - 10) = 37.57863 eV 1 --> A_1 L_1 + e( 11 - 12) = 39.37050 eV 2 --> E L_3 + e( 13 - 14) = 47.77634 eV 2 --> E L_3 + e( 15 - 15) = 59.38809 eV 1 --> A_1 L_1 + e( 16 - 17) = 66.54235 eV 2 --> E L_3 + e( 18 - 18) = 69.85738 eV 1 --> A_1 L_1 + e( 19 - 20) = 70.72323 eV 2 --> E L_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.50000, 0.50000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.49167, 0.51667, 0.49167 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.35418 eV 1 --> A' + e( 2 - 2) = -0.02463 eV 1 --> A' + e( 3 - 3) = 10.54019 eV 1 --> A' + e( 4 - 4) = 10.55130 eV 1 --> A'' + e( 5 - 5) = 21.88075 eV 1 --> A' + e( 6 - 6) = 21.89661 eV 1 --> A'' + e( 7 - 7) = 22.25804 eV 1 --> A' + e( 8 - 8) = 29.09133 eV 1 --> A' + e( 9 - 9) = 35.25555 eV 1 --> A' + e( 10 - 10) = 37.55198 eV 1 --> A' + e( 11 - 11) = 39.41206 eV 1 --> A'' + e( 12 - 12) = 39.42782 eV 1 --> A' + e( 13 - 13) = 47.71693 eV 1 --> A'' + e( 14 - 14) = 47.73731 eV 1 --> A' + e( 15 - 15) = 59.41904 eV 1 --> A' + e( 16 - 16) = 66.77345 eV 1 --> A' + e( 17 - 17) = 66.78276 eV 1 --> A'' + e( 18 - 18) = 69.85297 eV 1 --> A' + e( 19 - 19) = 70.62240 eV 1 --> A'' + e( 20 - 20) = 70.63742 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.48333, 0.53333, 0.48333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.34360 eV 1 --> A' + e( 2 - 2) = -0.01310 eV 1 --> A' + e( 3 - 3) = 10.48695 eV 1 --> A' + e( 4 - 4) = 10.53180 eV 1 --> A'' + e( 5 - 5) = 21.86789 eV 1 --> A' + e( 6 - 6) = 21.93680 eV 1 --> A'' + e( 7 - 7) = 22.29893 eV 1 --> A' + e( 8 - 8) = 29.09238 eV 1 --> A' + e( 9 - 9) = 35.20955 eV 1 --> A' + e( 10 - 10) = 37.55968 eV 1 --> A' + e( 11 - 11) = 39.39278 eV 1 --> A'' + e( 12 - 12) = 39.45317 eV 1 --> A' + e( 13 - 13) = 47.76157 eV 1 --> A'' + e( 14 - 14) = 47.84244 eV 1 --> A' + e( 15 - 15) = 59.38168 eV 1 --> A' + e( 16 - 16) = 66.69139 eV 1 --> A' + e( 17 - 17) = 66.72762 eV 1 --> A'' + e( 18 - 18) = 69.84046 eV 1 --> A' + e( 19 - 19) = 70.67183 eV 1 --> A'' + e( 20 - 20) = 70.72320 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.47500, 0.55000, 0.47500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.32661 eV 1 --> A' + e( 2 - 2) = 0.00462 eV 1 --> A' + e( 3 - 3) = 10.39888 eV 1 --> A' + e( 4 - 4) = 10.49907 eV 1 --> A'' + e( 5 - 5) = 21.83721 eV 1 --> A' + e( 6 - 6) = 21.99957 eV 1 --> A'' + e( 7 - 7) = 22.37178 eV 1 --> A' + e( 8 - 8) = 29.09263 eV 1 --> A' + e( 9 - 9) = 35.12671 eV 1 --> A' + e( 10 - 10) = 37.57124 eV 1 --> A' + e( 11 - 11) = 39.35721 eV 1 --> A'' + e( 12 - 12) = 39.49513 eV 1 --> A' + e( 13 - 13) = 47.83510 eV 1 --> A'' + e( 14 - 14) = 48.01379 eV 1 --> A' + e( 15 - 15) = 59.31867 eV 1 --> A' + e( 16 - 16) = 66.56390 eV 1 --> A' + e( 17 - 17) = 66.63937 eV 1 --> A'' + e( 18 - 18) = 69.81840 eV 1 --> A' + e( 19 - 19) = 70.73690 eV 1 --> A'' + e( 20 - 20) = 70.84480 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.46667, 0.56667, 0.46667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.30277 eV 1 --> A' + e( 2 - 2) = 0.03034 eV 1 --> A' + e( 3 - 3) = 10.27803 eV 1 --> A' + e( 4 - 4) = 10.45406 eV 1 --> A'' + e( 5 - 5) = 21.78948 eV 1 --> A' + e( 6 - 6) = 22.08667 eV 1 --> A'' + e( 7 - 7) = 22.47858 eV 1 --> A' + e( 8 - 8) = 29.09254 eV 1 --> A' + e( 9 - 9) = 35.01789 eV 1 --> A' + e( 10 - 10) = 37.58707 eV 1 --> A' + e( 11 - 11) = 39.30916 eV 1 --> A'' + e( 12 - 12) = 39.56186 eV 1 --> A' + e( 13 - 13) = 47.93640 eV 1 --> A'' + e( 14 - 14) = 48.24694 eV 1 --> A' + e( 15 - 15) = 59.23080 eV 1 --> A' + e( 16 - 16) = 66.40378 eV 1 --> A' + e( 17 - 17) = 66.52469 eV 1 --> A'' + e( 18 - 18) = 69.78653 eV 1 --> A' + e( 19 - 19) = 70.80807 eV 1 --> A'' + e( 20 - 20) = 70.98802 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45833, 0.58333, 0.45833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.27218 eV 1 --> A' + e( 2 - 2) = 0.06212 eV 1 --> A' + e( 3 - 3) = 10.12632 eV 1 --> A' + e( 4 - 4) = 10.39748 eV 1 --> A'' + e( 5 - 5) = 21.72464 eV 1 --> A' + e( 6 - 6) = 22.19688 eV 1 --> A'' + e( 7 - 7) = 22.61685 eV 1 --> A' + e( 8 - 8) = 29.08770 eV 1 --> A' + e( 9 - 9) = 34.87188 eV 1 --> A' + e( 10 - 10) = 37.60391 eV 1 --> A' + e( 11 - 11) = 39.24982 eV 1 --> A'' + e( 12 - 12) = 39.65747 eV 1 --> A' + e( 13 - 13) = 48.06390 eV 1 --> A'' + e( 14 - 14) = 48.53574 eV 1 --> A' + e( 15 - 15) = 59.11780 eV 1 --> A' + e( 16 - 16) = 66.22138 eV 1 --> A' + e( 17 - 17) = 66.38981 eV 1 --> A'' + e( 18 - 18) = 69.74293 eV 1 --> A' + e( 19 - 19) = 70.86611 eV 1 --> A'' + e( 20 - 20) = 71.12598 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45000, 0.60000, 0.45000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.23484 eV 1 --> A' + e( 2 - 2) = 0.10083 eV 1 --> A' + e( 3 - 3) = 9.94545 eV 1 --> A' + e( 4 - 4) = 10.33023 eV 1 --> A'' + e( 5 - 5) = 21.64494 eV 1 --> A' + e( 6 - 6) = 22.32921 eV 1 --> A'' + e( 7 - 7) = 22.78410 eV 1 --> A' + e( 8 - 8) = 29.07715 eV 1 --> A' + e( 9 - 9) = 34.69769 eV 1 --> A' + e( 10 - 10) = 37.62237 eV 1 --> A' + e( 11 - 11) = 39.18104 eV 1 --> A'' + e( 12 - 12) = 39.78646 eV 1 --> A' + e( 13 - 13) = 48.21580 eV 1 --> A'' + e( 14 - 14) = 48.87403 eV 1 --> A' + e( 15 - 15) = 58.98013 eV 1 --> A' + e( 16 - 16) = 66.02431 eV 1 --> A' + e( 17 - 17) = 66.24072 eV 1 --> A'' + e( 18 - 18) = 69.68598 eV 1 --> A' + e( 19 - 19) = 70.88962 eV 1 --> A'' + e( 20 - 20) = 71.22475 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.44167, 0.61667, 0.44167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.19069 eV 1 --> A' + e( 2 - 2) = 0.14646 eV 1 --> A' + e( 3 - 3) = 9.74090 eV 1 --> A' + e( 4 - 4) = 10.25333 eV 1 --> A'' + e( 5 - 5) = 21.55288 eV 1 --> A' + e( 6 - 6) = 22.48236 eV 1 --> A'' + e( 7 - 7) = 22.97763 eV 1 --> A' + e( 8 - 8) = 29.05904 eV 1 --> A' + e( 9 - 9) = 34.49899 eV 1 --> A' + e( 10 - 10) = 37.64217 eV 1 --> A' + e( 11 - 11) = 39.10470 eV 1 --> A'' + e( 12 - 12) = 39.95205 eV 1 --> A' + e( 13 - 13) = 48.39010 eV 1 --> A'' + e( 14 - 14) = 49.25569 eV 1 --> A' + e( 15 - 15) = 58.81884 eV 1 --> A' + e( 16 - 16) = 65.82367 eV 1 --> A' + e( 17 - 17) = 66.08260 eV 1 --> A'' + e( 18 - 18) = 69.61439 eV 1 --> A' + e( 19 - 19) = 70.85769 eV 1 --> A'' + e( 20 - 20) = 71.24812 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.43333, 0.63333, 0.43333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.13980 eV 1 --> A' + e( 2 - 2) = 0.19889 eV 1 --> A' + e( 3 - 3) = 9.51231 eV 1 --> A' + e( 4 - 4) = 10.16787 eV 1 --> A'' + e( 5 - 5) = 21.45038 eV 1 --> A' + e( 6 - 6) = 22.65490 eV 1 --> A'' + e( 7 - 7) = 23.19429 eV 1 --> A' + e( 8 - 8) = 29.03069 eV 1 --> A' + e( 9 - 9) = 34.28027 eV 1 --> A' + e( 10 - 10) = 37.66320 eV 1 --> A' + e( 11 - 11) = 39.02278 eV 1 --> A'' + e( 12 - 12) = 40.15460 eV 1 --> A' + e( 13 - 13) = 48.58466 eV 1 --> A'' + e( 14 - 14) = 49.67473 eV 1 --> A' + e( 15 - 15) = 58.63500 eV 1 --> A' + e( 16 - 16) = 65.61807 eV 1 --> A' + e( 17 - 17) = 65.91978 eV 1 --> A'' + e( 18 - 18) = 69.52605 eV 1 --> A' + e( 19 - 19) = 70.75562 eV 1 --> A'' + e( 20 - 20) = 71.17731 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.42500, 0.65000, 0.42500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.08217 eV 1 --> A' + e( 2 - 2) = 0.25801 eV 1 --> A' + e( 3 - 3) = 9.26426 eV 1 --> A' + e( 4 - 4) = 10.07497 eV 1 --> A'' + e( 5 - 5) = 21.33945 eV 1 --> A' + e( 6 - 6) = 22.84527 eV 1 --> A'' + e( 7 - 7) = 23.43128 eV 1 --> A' + e( 8 - 8) = 28.99057 eV 1 --> A' + e( 9 - 9) = 34.04681 eV 1 --> A' + e( 10 - 10) = 37.68582 eV 1 --> A' + e( 11 - 11) = 38.93727 eV 1 --> A'' + e( 12 - 12) = 40.39414 eV 1 --> A' + e( 13 - 13) = 48.79729 eV 1 --> A'' + e( 14 - 14) = 50.12571 eV 1 --> A' + e( 15 - 15) = 58.43059 eV 1 --> A' + e( 16 - 16) = 65.41234 eV 1 --> A' + e( 17 - 17) = 65.75580 eV 1 --> A'' + e( 18 - 18) = 69.41970 eV 1 --> A' + e( 19 - 19) = 70.57834 eV 1 --> A'' + e( 20 - 20) = 71.03805 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.41667, 0.66667, 0.41667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.01784 eV 1 --> A' + e( 2 - 2) = 0.32368 eV 1 --> A' + e( 3 - 3) = 8.99792 eV 1 --> A' + e( 4 - 4) = 9.97576 eV 1 --> A'' + e( 5 - 5) = 21.22191 eV 1 --> A' + e( 6 - 6) = 23.05187 eV 1 --> A'' + e( 7 - 7) = 23.68598 eV 1 --> A' + e( 8 - 8) = 28.93456 eV 1 --> A' + e( 9 - 9) = 33.80388 eV 1 --> A' + e( 10 - 10) = 37.70939 eV 1 --> A' + e( 11 - 11) = 38.85018 eV 1 --> A'' + e( 12 - 12) = 40.66921 eV 1 --> A' + e( 13 - 13) = 49.02578 eV 1 --> A'' + e( 14 - 14) = 50.60361 eV 1 --> A' + e( 15 - 15) = 58.20753 eV 1 --> A' + e( 16 - 16) = 65.20333 eV 1 --> A' + e( 17 - 17) = 65.59351 eV 1 --> A'' + e( 18 - 18) = 69.29508 eV 1 --> A' + e( 19 - 19) = 70.32902 eV 1 --> A'' + e( 20 - 20) = 70.86694 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40833, 0.68333, 0.40833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.94689 eV 1 --> A' + e( 2 - 2) = 0.39567 eV 1 --> A' + e( 3 - 3) = 8.71615 eV 1 --> A' + e( 4 - 4) = 9.86974 eV 1 --> A'' + e( 5 - 5) = 21.09903 eV 1 --> A' + e( 6 - 6) = 23.27293 eV 1 --> A'' + e( 7 - 7) = 23.95498 eV 1 --> A' + e( 8 - 8) = 28.85893 eV 1 --> A' + e( 9 - 9) = 33.55696 eV 1 --> A' + e( 10 - 10) = 37.73043 eV 1 --> A' + e( 11 - 11) = 38.76301 eV 1 --> A'' + e( 12 - 12) = 40.97775 eV 1 --> A' + e( 13 - 13) = 49.26788 eV 1 --> A'' + e( 14 - 14) = 51.10358 eV 1 --> A' + e( 15 - 15) = 57.96822 eV 1 --> A' + e( 16 - 16) = 64.99070 eV 1 --> A' + e( 17 - 17) = 65.43317 eV 1 --> A'' + e( 18 - 18) = 69.15318 eV 1 --> A' + e( 19 - 19) = 70.01391 eV 1 --> A'' + e( 20 - 20) = 70.69017 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.70000, 0.40000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.86924 eV 1 --> A' + e( 2 - 2) = 0.47394 eV 1 --> A' + e( 3 - 3) = 8.42213 eV 1 --> A' + e( 4 - 4) = 9.76122 eV 1 --> A'' + e( 5 - 5) = 20.97306 eV 1 --> A' + e( 6 - 6) = 23.50686 eV 1 --> A'' + e( 7 - 7) = 24.23793 eV 1 --> A' + e( 8 - 8) = 28.76615 eV 1 --> A' + e( 9 - 9) = 33.31161 eV 1 --> A' + e( 10 - 10) = 37.75591 eV 1 --> A' + e( 11 - 11) = 38.67852 eV 1 --> A'' + e( 12 - 12) = 41.31779 eV 1 --> A' + e( 13 - 13) = 49.52144 eV 1 --> A'' + e( 14 - 14) = 51.62150 eV 1 --> A' + e( 15 - 15) = 57.71781 eV 1 --> A' + e( 16 - 16) = 64.77280 eV 1 --> A' + e( 17 - 17) = 65.28081 eV 1 --> A'' + e( 18 - 18) = 68.99934 eV 1 --> A' + e( 19 - 19) = 69.64399 eV 1 --> A'' + e( 20 - 20) = 70.52140 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.39167, 0.71667, 0.39167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.78539 eV 1 --> A' + e( 2 - 2) = 0.55818 eV 1 --> A' + e( 3 - 3) = 8.11734 eV 1 --> A' + e( 4 - 4) = 9.64941 eV 1 --> A'' + e( 5 - 5) = 20.84340 eV 1 --> A' + e( 6 - 6) = 23.75043 eV 1 --> A'' + e( 7 - 7) = 24.53092 eV 1 --> A' + e( 8 - 8) = 28.65128 eV 1 --> A' + e( 9 - 9) = 33.07248 eV 1 --> A' + e( 10 - 10) = 37.77839 eV 1 --> A' + e( 11 - 11) = 38.59722 eV 1 --> A'' + e( 12 - 12) = 41.68611 eV 1 --> A' + e( 13 - 13) = 49.78375 eV 1 --> A'' + e( 14 - 14) = 52.15160 eV 1 --> A' + e( 15 - 15) = 57.45786 eV 1 --> A' + e( 16 - 16) = 64.54599 eV 1 --> A' + e( 17 - 17) = 65.13546 eV 1 --> A'' + e( 18 - 18) = 68.83723 eV 1 --> A' + e( 19 - 19) = 69.22380 eV 1 --> A'' + e( 20 - 20) = 70.36385 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.38333, 0.73333, 0.38333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.69463 eV 1 --> A' + e( 2 - 2) = 0.64809 eV 1 --> A' + e( 3 - 3) = 7.80495 eV 1 --> A' + e( 4 - 4) = 9.53697 eV 1 --> A'' + e( 5 - 5) = 20.71469 eV 1 --> A' + e( 6 - 6) = 24.00457 eV 1 --> A'' + e( 7 - 7) = 24.83251 eV 1 --> A' + e( 8 - 8) = 28.51370 eV 1 --> A' + e( 9 - 9) = 32.84268 eV 1 --> A' + e( 10 - 10) = 37.80174 eV 1 --> A' + e( 11 - 11) = 38.52312 eV 1 --> A'' + e( 12 - 12) = 42.08056 eV 1 --> A' + e( 13 - 13) = 50.05342 eV 1 --> A'' + e( 14 - 14) = 52.69014 eV 1 --> A' + e( 15 - 15) = 57.19808 eV 1 --> A' + e( 16 - 16) = 64.30933 eV 1 --> A' + e( 17 - 17) = 65.00036 eV 1 --> A'' + e( 18 - 18) = 68.67342 eV 1 --> A' + e( 19 - 19) = 68.76715 eV 1 --> A'' + e( 20 - 20) = 70.22452 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 0.75000, 0.37500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.59745 eV 1 --> A' + e( 2 - 2) = 0.74319 eV 1 --> A' + e( 3 - 3) = 7.48568 eV 1 --> A' + e( 4 - 4) = 9.42205 eV 1 --> A'' + e( 5 - 5) = 20.58556 eV 1 --> A' + e( 6 - 6) = 24.26612 eV 1 --> A'' + e( 7 - 7) = 25.14180 eV 1 --> A' + e( 8 - 8) = 28.35444 eV 1 --> A' + e( 9 - 9) = 32.62782 eV 1 --> A' + e( 10 - 10) = 37.82517 eV 1 --> A' + e( 11 - 11) = 38.45623 eV 1 --> A'' + e( 12 - 12) = 42.49725 eV 1 --> A' + e( 13 - 13) = 50.32778 eV 1 --> A'' + e( 14 - 14) = 53.22975 eV 1 --> A' + e( 15 - 15) = 56.94463 eV 1 --> A' + e( 16 - 16) = 64.06017 eV 1 --> A' + e( 17 - 17) = 64.87309 eV 1 --> A'' + e( 18 - 18) = 68.27725 eV 1 --> A'' + e( 19 - 19) = 68.51037 eV 1 --> A' + e( 20 - 20) = 70.10077 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.76667, 0.36667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.49376 eV 1 --> A' + e( 2 - 2) = 0.84342 eV 1 --> A' + e( 3 - 3) = 7.16245 eV 1 --> A' + e( 4 - 4) = 9.30680 eV 1 --> A'' + e( 5 - 5) = 20.45889 eV 1 --> A' + e( 6 - 6) = 24.53366 eV 1 --> A'' + e( 7 - 7) = 25.45576 eV 1 --> A' + e( 8 - 8) = 28.17292 eV 1 --> A' + e( 9 - 9) = 32.43054 eV 1 --> A' + e( 10 - 10) = 37.85176 eV 1 --> A' + e( 11 - 11) = 38.39876 eV 1 --> A'' + e( 12 - 12) = 42.93387 eV 1 --> A' + e( 13 - 13) = 50.60471 eV 1 --> A'' + e( 14 - 14) = 53.75871 eV 1 --> A' + e( 15 - 15) = 56.71110 eV 1 --> A' + e( 16 - 16) = 63.79901 eV 1 --> A' + e( 17 - 17) = 64.75540 eV 1 --> A'' + e( 18 - 18) = 67.76270 eV 1 --> A'' + e( 19 - 19) = 68.34891 eV 1 --> A' + e( 20 - 20) = 69.99577 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 0.78333, 0.35833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.38377 eV 1 --> A' + e( 2 - 2) = 0.94772 eV 1 --> A' + e( 3 - 3) = 6.83666 eV 1 --> A' + e( 4 - 4) = 9.19293 eV 1 --> A'' + e( 5 - 5) = 20.33332 eV 1 --> A' + e( 6 - 6) = 24.80439 eV 1 --> A'' + e( 7 - 7) = 25.77169 eV 1 --> A' + e( 8 - 8) = 27.97109 eV 1 --> A' + e( 9 - 9) = 32.25279 eV 1 --> A' + e( 10 - 10) = 37.87475 eV 1 --> A' + e( 11 - 11) = 38.35245 eV 1 --> A'' + e( 12 - 12) = 43.38479 eV 1 --> A' + e( 13 - 13) = 50.88131 eV 1 --> A'' + e( 14 - 14) = 54.25450 eV 1 --> A' + e( 15 - 15) = 56.52111 eV 1 --> A' + e( 16 - 16) = 63.52547 eV 1 --> A' + e( 17 - 17) = 64.64749 eV 1 --> A'' + e( 18 - 18) = 67.23146 eV 1 --> A'' + e( 19 - 19) = 68.18756 eV 1 --> A' + e( 20 - 20) = 69.91028 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.80000, 0.35000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.26762 eV 1 --> A' + e( 2 - 2) = 1.05585 eV 1 --> A' + e( 3 - 3) = 6.51004 eV 1 --> A' + e( 4 - 4) = 9.07922 eV 1 --> A'' + e( 5 - 5) = 20.21128 eV 1 --> A' + e( 6 - 6) = 25.07746 eV 1 --> A'' + e( 7 - 7) = 26.08406 eV 1 --> A' + e( 8 - 8) = 27.75352 eV 1 --> A' + e( 9 - 9) = 32.09409 eV 1 --> A' + e( 10 - 10) = 37.89585 eV 1 --> A' + e( 11 - 11) = 38.31884 eV 1 --> A'' + e( 12 - 12) = 43.84630 eV 1 --> A' + e( 13 - 13) = 51.15548 eV 1 --> A'' + e( 14 - 14) = 54.67158 eV 1 --> A' + e( 15 - 15) = 56.42444 eV 1 --> A' + e( 16 - 16) = 63.24350 eV 1 --> A' + e( 17 - 17) = 64.54474 eV 1 --> A'' + e( 18 - 18) = 66.69224 eV 1 --> A'' + e( 19 - 19) = 68.01924 eV 1 --> A' + e( 20 - 20) = 69.84905 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 0.81667, 0.34167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.14538 eV 1 --> A' + e( 2 - 2) = 1.16608 eV 1 --> A' + e( 3 - 3) = 6.18487 eV 1 --> A' + e( 4 - 4) = 8.96733 eV 1 --> A'' + e( 5 - 5) = 20.09159 eV 1 --> A' + e( 6 - 6) = 25.34963 eV 1 --> A'' + e( 7 - 7) = 26.38794 eV 1 --> A' + e( 8 - 8) = 27.52377 eV 1 --> A' + e( 9 - 9) = 31.95525 eV 1 --> A' + e( 10 - 10) = 37.91335 eV 1 --> A' + e( 11 - 11) = 38.29912 eV 1 --> A'' + e( 12 - 12) = 44.31360 eV 1 --> A' + e( 13 - 13) = 51.42394 eV 1 --> A'' + e( 14 - 14) = 54.91878 eV 1 --> A' + e( 15 - 15) = 56.50811 eV 1 --> A' + e( 16 - 16) = 62.95323 eV 1 --> A' + e( 17 - 17) = 64.44230 eV 1 --> A'' + e( 18 - 18) = 66.15692 eV 1 --> A'' + e( 19 - 19) = 67.84402 eV 1 --> A' + e( 20 - 20) = 69.81461 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.83333, 0.33333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.01757 eV 1 --> A' + e( 2 - 2) = 1.27716 eV 1 --> A' + e( 3 - 3) = 5.86261 eV 1 --> A' + e( 4 - 4) = 8.85774 eV 1 --> A'' + e( 5 - 5) = 19.97576 eV 1 --> A' + e( 6 - 6) = 25.61947 eV 1 --> A'' + e( 7 - 7) = 26.65026 eV 1 --> A' + e( 8 - 8) = 27.31148 eV 1 --> A' + e( 9 - 9) = 31.83575 eV 1 --> A' + e( 10 - 10) = 37.92725 eV 1 --> A' + e( 11 - 11) = 38.29528 eV 1 --> A'' + e( 12 - 12) = 44.78037 eV 1 --> A' + e( 13 - 13) = 51.68393 eV 1 --> A'' + e( 14 - 14) = 54.96400 eV 1 --> A' + e( 15 - 15) = 56.80788 eV 1 --> A' + e( 16 - 16) = 62.65947 eV 1 --> A' + e( 17 - 17) = 64.32384 eV 1 --> A'' + e( 18 - 18) = 65.64805 eV 1 --> A'' + e( 19 - 19) = 67.65056 eV 1 --> A' + e( 20 - 20) = 69.81071 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 0.85000, 0.32500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.88382 eV 1 --> A' + e( 2 - 2) = 1.38774 eV 1 --> A' + e( 3 - 3) = 5.55035 eV 1 --> A' + e( 4 - 4) = 8.75127 eV 1 --> A'' + e( 5 - 5) = 19.86460 eV 1 --> A' + e( 6 - 6) = 25.88516 eV 1 --> A'' + e( 7 - 7) = 26.73855 eV 1 --> A' + e( 8 - 8) = 27.26246 eV 1 --> A' + e( 9 - 9) = 31.73963 eV 1 --> A' + e( 10 - 10) = 37.93735 eV 1 --> A' + e( 11 - 11) = 38.30897 eV 1 --> A'' + e( 12 - 12) = 45.24061 eV 1 --> A' + e( 13 - 13) = 51.93233 eV 1 --> A'' + e( 14 - 14) = 54.89289 eV 1 --> A' + e( 15 - 15) = 57.24408 eV 1 --> A' + e( 16 - 16) = 62.37176 eV 1 --> A' + e( 17 - 17) = 64.15065 eV 1 --> A'' + e( 18 - 18) = 65.21021 eV 1 --> A'' + e( 19 - 19) = 67.45147 eV 1 --> A' + e( 20 - 20) = 69.83962 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.86667, 0.31667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.74480 eV 1 --> A' + e( 2 - 2) = 1.49490 eV 1 --> A' + e( 3 - 3) = 5.24608 eV 1 --> A' + e( 4 - 4) = 8.64812 eV 1 --> A'' + e( 5 - 5) = 19.75784 eV 1 --> A' + e( 6 - 6) = 26.14446 eV 1 --> A'' + e( 7 - 7) = 26.55386 eV 1 --> A' + e( 8 - 8) = 27.46400 eV 1 --> A' + e( 9 - 9) = 31.66415 eV 1 --> A' + e( 10 - 10) = 37.94286 eV 1 --> A' + e( 11 - 11) = 38.34165 eV 1 --> A'' + e( 12 - 12) = 45.68529 eV 1 --> A' + e( 13 - 13) = 52.16552 eV 1 --> A'' + e( 14 - 14) = 54.78619 eV 1 --> A' + e( 15 - 15) = 57.73175 eV 1 --> A' + e( 16 - 16) = 62.09369 eV 1 --> A' + e( 17 - 17) = 63.86124 eV 1 --> A'' + e( 18 - 18) = 64.90924 eV 1 --> A'' + e( 19 - 19) = 67.23227 eV 1 --> A' + e( 20 - 20) = 69.89991 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 0.88333, 0.30833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.60100 eV 1 --> A' + e( 2 - 2) = 1.59494 eV 1 --> A' + e( 3 - 3) = 4.95642 eV 1 --> A' + e( 4 - 4) = 8.54807 eV 1 --> A'' + e( 5 - 5) = 19.65594 eV 1 --> A' + e( 6 - 6) = 26.28384 eV 1 --> A' + e( 7 - 7) = 26.39439 eV 1 --> A'' + e( 8 - 8) = 27.72537 eV 1 --> A' + e( 9 - 9) = 31.61149 eV 1 --> A' + e( 10 - 10) = 37.94117 eV 1 --> A' + e( 11 - 11) = 38.39472 eV 1 --> A'' + e( 12 - 12) = 46.10511 eV 1 --> A' + e( 13 - 13) = 52.37906 eV 1 --> A'' + e( 14 - 14) = 54.68955 eV 1 --> A' + e( 15 - 15) = 58.22137 eV 1 --> A' + e( 16 - 16) = 61.83928 eV 1 --> A' + e( 17 - 17) = 63.44892 eV 1 --> A'' + e( 18 - 18) = 64.75457 eV 1 --> A'' + e( 19 - 19) = 66.99706 eV 1 --> A' + e( 20 - 20) = 69.99055 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.90000, 0.30000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.45361 eV 1 --> A' + e( 2 - 2) = 1.68251 eV 1 --> A' + e( 3 - 3) = 4.68856 eV 1 --> A' + e( 4 - 4) = 8.45291 eV 1 --> A'' + e( 5 - 5) = 19.55891 eV 1 --> A' + e( 6 - 6) = 25.99016 eV 1 --> A' + e( 7 - 7) = 26.63480 eV 1 --> A'' + e( 8 - 8) = 27.99153 eV 1 --> A' + e( 9 - 9) = 31.58408 eV 1 --> A' + e( 10 - 10) = 37.93105 eV 1 --> A' + e( 11 - 11) = 38.46955 eV 1 --> A'' + e( 12 - 12) = 46.48968 eV 1 --> A' + e( 13 - 13) = 52.56988 eV 1 --> A'' + e( 14 - 14) = 54.62548 eV 1 --> A' + e( 15 - 15) = 58.67897 eV 1 --> A' + e( 16 - 16) = 61.62943 eV 1 --> A' + e( 17 - 17) = 62.97542 eV 1 --> A'' + e( 18 - 18) = 64.69038 eV 1 --> A'' + e( 19 - 19) = 66.75612 eV 1 --> A' + e( 20 - 20) = 70.10924 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 0.91667, 0.29167 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.30263 eV 1 --> A' + e( 2 - 2) = 1.75095 eV 1 --> A' + e( 3 - 3) = 4.45089 eV 1 --> A' + e( 4 - 4) = 8.36270 eV 1 --> A'' + e( 5 - 5) = 19.46847 eV 1 --> A' + e( 6 - 6) = 25.68803 eV 1 --> A' + e( 7 - 7) = 26.86400 eV 1 --> A'' + e( 8 - 8) = 28.24245 eV 1 --> A' + e( 9 - 9) = 31.58802 eV 1 --> A' + e( 10 - 10) = 37.92031 eV 1 --> A' + e( 11 - 11) = 38.56769 eV 1 --> A'' + e( 12 - 12) = 46.82908 eV 1 --> A' + e( 13 - 13) = 52.73355 eV 1 --> A'' + e( 14 - 14) = 54.61378 eV 1 --> A' + e( 15 - 15) = 59.06125 eV 1 --> A' + e( 16 - 16) = 61.49964 eV 1 --> A' + e( 17 - 17) = 62.48785 eV 1 --> A'' + e( 18 - 18) = 64.67076 eV 1 --> A'' + e( 19 - 19) = 66.51382 eV 1 --> A' + e( 20 - 20) = 70.25364 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.93333, 0.28333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.15029 eV 1 --> A' + e( 2 - 2) = 1.79100 eV 1 --> A' + e( 3 - 3) = 4.25362 eV 1 --> A' + e( 4 - 4) = 8.27692 eV 1 --> A'' + e( 5 - 5) = 19.38291 eV 1 --> A' + e( 6 - 6) = 25.38072 eV 1 --> A' + e( 7 - 7) = 27.07818 eV 1 --> A'' + e( 8 - 8) = 28.46777 eV 1 --> A' + e( 9 - 9) = 31.62139 eV 1 --> A' + e( 10 - 10) = 37.89980 eV 1 --> A' + e( 11 - 11) = 38.68951 eV 1 --> A'' + e( 12 - 12) = 47.11287 eV 1 --> A' + e( 13 - 13) = 52.86401 eV 1 --> A'' + e( 14 - 14) = 54.66032 eV 1 --> A' + e( 15 - 15) = 59.31570 eV 1 --> A' + e( 16 - 16) = 61.49554 eV 1 --> A' + e( 17 - 17) = 62.00969 eV 1 --> A'' + e( 18 - 18) = 64.66930 eV 1 --> A'' + e( 19 - 19) = 66.27752 eV 1 --> A' + e( 20 - 20) = 70.41928 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 0.95000, 0.27500 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.00056 eV 1 --> A' + e( 2 - 2) = 1.79447 eV 1 --> A' + e( 3 - 3) = 4.10871 eV 1 --> A' + e( 4 - 4) = 8.19662 eV 1 --> A'' + e( 5 - 5) = 19.30349 eV 1 --> A' + e( 6 - 6) = 25.07306 eV 1 --> A' + e( 7 - 7) = 27.27769 eV 1 --> A'' + e( 8 - 8) = 28.66174 eV 1 --> A' + e( 9 - 9) = 31.69150 eV 1 --> A' + e( 10 - 10) = 37.87467 eV 1 --> A' + e( 11 - 11) = 38.83600 eV 1 --> A'' + e( 12 - 12) = 47.33522 eV 1 --> A' + e( 13 - 13) = 52.95759 eV 1 --> A'' + e( 14 - 14) = 54.76895 eV 1 --> A' + e( 15 - 15) = 59.41450 eV 1 --> A' + e( 16 - 16) = 61.55452 eV 1 --> A'' + e( 17 - 17) = 61.64070 eV 1 --> A' + e( 18 - 18) = 64.66914 eV 1 --> A'' + e( 19 - 19) = 66.06074 eV 1 --> A' + e( 20 - 20) = 70.17774 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.96667, 0.26667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.14510 eV 1 --> A' + e( 2 - 2) = 1.75889 eV 1 --> A' + e( 3 - 3) = 4.02596 eV 1 --> A' + e( 4 - 4) = 8.12235 eV 1 --> A'' + e( 5 - 5) = 19.23023 eV 1 --> A' + e( 6 - 6) = 24.76857 eV 1 --> A' + e( 7 - 7) = 27.46504 eV 1 --> A'' + e( 8 - 8) = 28.82174 eV 1 --> A' + e( 9 - 9) = 31.80226 eV 1 --> A' + e( 10 - 10) = 37.84456 eV 1 --> A' + e( 11 - 11) = 39.00792 eV 1 --> A'' + e( 12 - 12) = 47.49464 eV 1 --> A' + e( 13 - 13) = 53.01157 eV 1 --> A'' + e( 14 - 14) = 54.93490 eV 1 --> A' + e( 15 - 15) = 59.39461 eV 1 --> A' + e( 16 - 16) = 61.13164 eV 1 --> A'' + e( 17 - 17) = 61.89640 eV 1 --> A' + e( 18 - 18) = 64.65048 eV 1 --> A'' + e( 19 - 19) = 65.88146 eV 1 --> A' + e( 20 - 20) = 69.58983 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 0.98333, 0.25833 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.27318 eV 1 --> A' + e( 2 - 2) = 1.69007 eV 1 --> A' + e( 3 - 3) = 4.00472 eV 1 --> A' + e( 4 - 4) = 8.05325 eV 1 --> A'' + e( 5 - 5) = 19.16239 eV 1 --> A' + e( 6 - 6) = 24.46520 eV 1 --> A' + e( 7 - 7) = 27.63046 eV 1 --> A'' + e( 8 - 8) = 28.94059 eV 1 --> A' + e( 9 - 9) = 31.94900 eV 1 --> A' + e( 10 - 10) = 37.80437 eV 1 --> A' + e( 11 - 11) = 39.20440 eV 1 --> A'' + e( 12 - 12) = 47.59057 eV 1 --> A' + e( 13 - 13) = 53.01701 eV 1 --> A'' + e( 14 - 14) = 55.14184 eV 1 --> A' + e( 15 - 15) = 59.31969 eV 1 --> A' + e( 16 - 16) = 60.74750 eV 1 --> A'' + e( 17 - 17) = 62.18200 eV 1 --> A' + e( 18 - 18) = 64.58571 eV 1 --> A'' + e( 19 - 19) = 65.75928 eV 1 --> A' + e( 20 - 20) = 69.08216 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 1.00000, 0.25000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25833, 1.00000, 0.24167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 1.00000, 0.23333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.27500, 1.00000, 0.22500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 1.00000, 0.21667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.29167, 1.00000, 0.20833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 1.00000, 0.20000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30833, 1.00000, 0.19167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 1.00000, 0.18333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.32500, 1.00000, 0.17500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 1.00000, 0.16667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.34167, 1.00000, 0.15833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 1.00000, 0.15000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35833, 1.00000, 0.14167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 1.00000, 0.13333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.37500, 1.00000, 0.12500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.38333, 1.00000, 0.11667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.39167, 1.00000, 0.10833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 1.00000, 0.10000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40833, 1.00000, 0.09167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.41667, 1.00000, 0.08333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.42500, 1.00000, 0.07500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.43333, 1.00000, 0.06667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.44167, 1.00000, 0.05833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45000, 1.00000, 0.05000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45833, 1.00000, 0.04167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.46667, 1.00000, 0.03333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.47500, 1.00000, 0.02500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.48333, 1.00000, 0.01667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.49167, 1.00000, 0.00833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.98333, 0.01667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.96667, 0.03333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.95000, 0.05000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.93333, 0.06667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.91667, 0.08333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.90000, 0.10000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.88333, 0.11667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.86667, 0.13333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.85000, 0.15000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.83333, 0.16667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.81667, 0.18333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.80000, 0.20000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.78333, 0.21667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.76667, 0.23333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.75000, 0.25000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.73333, 0.26667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.71667, 0.28333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.70000, 0.30000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.68333, 0.31667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.66667, 0.33333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.65000, 0.35000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.63333, 0.36667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.61667, 0.38333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.60000, 0.40000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.58333, 0.41667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.56667, 0.43333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.55000, 0.45000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.53333, 0.46667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.51667, 0.48333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.50000, 0.50000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50833, 0.50833, 0.48333 ) + + point group C_s (m) + there are 2 classes + the character table: + + E s +A' 1.00 1.00 +A'' 1.00 -1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + s 2 + + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.35418 eV 1 --> A' + e( 2 - 2) = -0.02463 eV 1 --> A' + e( 3 - 3) = 10.54019 eV 1 --> A' + e( 4 - 4) = 10.55130 eV 1 --> A'' + e( 5 - 5) = 21.88075 eV 1 --> A' + e( 6 - 6) = 21.89661 eV 1 --> A'' + e( 7 - 7) = 22.25804 eV 1 --> A' + e( 8 - 8) = 29.09133 eV 1 --> A' + e( 9 - 9) = 35.25555 eV 1 --> A' + e( 10 - 10) = 37.55198 eV 1 --> A' + e( 11 - 11) = 39.41206 eV 1 --> A'' + e( 12 - 12) = 39.42782 eV 1 --> A' + e( 13 - 13) = 47.71693 eV 1 --> A'' + e( 14 - 14) = 47.73731 eV 1 --> A' + e( 15 - 15) = 59.41904 eV 1 --> A' + e( 16 - 16) = 66.77345 eV 1 --> A' + e( 17 - 17) = 66.78276 eV 1 --> A'' + e( 18 - 18) = 69.85297 eV 1 --> A' + e( 19 - 19) = 70.62240 eV 1 --> A'' + e( 20 - 20) = 70.63742 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.51667, 0.51667, 0.46667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.34360 eV 1 --> A' + e( 2 - 2) = -0.01310 eV 1 --> A' + e( 3 - 3) = 10.48695 eV 1 --> A' + e( 4 - 4) = 10.53180 eV 1 --> A'' + e( 5 - 5) = 21.86789 eV 1 --> A' + e( 6 - 6) = 21.93680 eV 1 --> A'' + e( 7 - 7) = 22.29893 eV 1 --> A' + e( 8 - 8) = 29.09238 eV 1 --> A' + e( 9 - 9) = 35.20955 eV 1 --> A' + e( 10 - 10) = 37.55968 eV 1 --> A' + e( 11 - 11) = 39.39278 eV 1 --> A'' + e( 12 - 12) = 39.45317 eV 1 --> A' + e( 13 - 13) = 47.76157 eV 1 --> A'' + e( 14 - 14) = 47.84244 eV 1 --> A' + e( 15 - 15) = 59.38168 eV 1 --> A' + e( 16 - 16) = 66.69139 eV 1 --> A' + e( 17 - 17) = 66.72762 eV 1 --> A'' + e( 18 - 18) = 69.84046 eV 1 --> A' + e( 19 - 19) = 70.67183 eV 1 --> A'' + e( 20 - 20) = 70.72320 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.52500, 0.52500, 0.45000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.32661 eV 1 --> A' + e( 2 - 2) = 0.00462 eV 1 --> A' + e( 3 - 3) = 10.39888 eV 1 --> A' + e( 4 - 4) = 10.49907 eV 1 --> A'' + e( 5 - 5) = 21.83721 eV 1 --> A' + e( 6 - 6) = 21.99957 eV 1 --> A'' + e( 7 - 7) = 22.37178 eV 1 --> A' + e( 8 - 8) = 29.09263 eV 1 --> A' + e( 9 - 9) = 35.12671 eV 1 --> A' + e( 10 - 10) = 37.57124 eV 1 --> A' + e( 11 - 11) = 39.35721 eV 1 --> A'' + e( 12 - 12) = 39.49513 eV 1 --> A' + e( 13 - 13) = 47.83510 eV 1 --> A'' + e( 14 - 14) = 48.01379 eV 1 --> A' + e( 15 - 15) = 59.31867 eV 1 --> A' + e( 16 - 16) = 66.56390 eV 1 --> A' + e( 17 - 17) = 66.63937 eV 1 --> A'' + e( 18 - 18) = 69.81840 eV 1 --> A' + e( 19 - 19) = 70.73690 eV 1 --> A'' + e( 20 - 20) = 70.84480 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.53333, 0.53333, 0.43333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.30277 eV 1 --> A' + e( 2 - 2) = 0.03034 eV 1 --> A' + e( 3 - 3) = 10.27803 eV 1 --> A' + e( 4 - 4) = 10.45406 eV 1 --> A'' + e( 5 - 5) = 21.78948 eV 1 --> A' + e( 6 - 6) = 22.08667 eV 1 --> A'' + e( 7 - 7) = 22.47858 eV 1 --> A' + e( 8 - 8) = 29.09254 eV 1 --> A' + e( 9 - 9) = 35.01789 eV 1 --> A' + e( 10 - 10) = 37.58707 eV 1 --> A' + e( 11 - 11) = 39.30916 eV 1 --> A'' + e( 12 - 12) = 39.56186 eV 1 --> A' + e( 13 - 13) = 47.93640 eV 1 --> A'' + e( 14 - 14) = 48.24694 eV 1 --> A' + e( 15 - 15) = 59.23080 eV 1 --> A' + e( 16 - 16) = 66.40378 eV 1 --> A' + e( 17 - 17) = 66.52469 eV 1 --> A'' + e( 18 - 18) = 69.78653 eV 1 --> A' + e( 19 - 19) = 70.80807 eV 1 --> A'' + e( 20 - 20) = 70.98802 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.54167, 0.54167, 0.41667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.27218 eV 1 --> A' + e( 2 - 2) = 0.06212 eV 1 --> A' + e( 3 - 3) = 10.12632 eV 1 --> A' + e( 4 - 4) = 10.39748 eV 1 --> A'' + e( 5 - 5) = 21.72464 eV 1 --> A' + e( 6 - 6) = 22.19688 eV 1 --> A'' + e( 7 - 7) = 22.61685 eV 1 --> A' + e( 8 - 8) = 29.08770 eV 1 --> A' + e( 9 - 9) = 34.87188 eV 1 --> A' + e( 10 - 10) = 37.60391 eV 1 --> A' + e( 11 - 11) = 39.24982 eV 1 --> A'' + e( 12 - 12) = 39.65747 eV 1 --> A' + e( 13 - 13) = 48.06390 eV 1 --> A'' + e( 14 - 14) = 48.53574 eV 1 --> A' + e( 15 - 15) = 59.11780 eV 1 --> A' + e( 16 - 16) = 66.22138 eV 1 --> A' + e( 17 - 17) = 66.38981 eV 1 --> A'' + e( 18 - 18) = 69.74293 eV 1 --> A' + e( 19 - 19) = 70.86611 eV 1 --> A'' + e( 20 - 20) = 71.12598 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.55000, 0.55000, 0.40000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.23484 eV 1 --> A' + e( 2 - 2) = 0.10083 eV 1 --> A' + e( 3 - 3) = 9.94545 eV 1 --> A' + e( 4 - 4) = 10.33023 eV 1 --> A'' + e( 5 - 5) = 21.64494 eV 1 --> A' + e( 6 - 6) = 22.32921 eV 1 --> A'' + e( 7 - 7) = 22.78410 eV 1 --> A' + e( 8 - 8) = 29.07715 eV 1 --> A' + e( 9 - 9) = 34.69769 eV 1 --> A' + e( 10 - 10) = 37.62237 eV 1 --> A' + e( 11 - 11) = 39.18104 eV 1 --> A'' + e( 12 - 12) = 39.78646 eV 1 --> A' + e( 13 - 13) = 48.21580 eV 1 --> A'' + e( 14 - 14) = 48.87403 eV 1 --> A' + e( 15 - 15) = 58.98013 eV 1 --> A' + e( 16 - 16) = 66.02431 eV 1 --> A' + e( 17 - 17) = 66.24072 eV 1 --> A'' + e( 18 - 18) = 69.68598 eV 1 --> A' + e( 19 - 19) = 70.88962 eV 1 --> A'' + e( 20 - 20) = 71.22475 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.55833, 0.55833, 0.38333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.19069 eV 1 --> A' + e( 2 - 2) = 0.14646 eV 1 --> A' + e( 3 - 3) = 9.74090 eV 1 --> A' + e( 4 - 4) = 10.25333 eV 1 --> A'' + e( 5 - 5) = 21.55288 eV 1 --> A' + e( 6 - 6) = 22.48236 eV 1 --> A'' + e( 7 - 7) = 22.97763 eV 1 --> A' + e( 8 - 8) = 29.05904 eV 1 --> A' + e( 9 - 9) = 34.49899 eV 1 --> A' + e( 10 - 10) = 37.64217 eV 1 --> A' + e( 11 - 11) = 39.10470 eV 1 --> A'' + e( 12 - 12) = 39.95205 eV 1 --> A' + e( 13 - 13) = 48.39010 eV 1 --> A'' + e( 14 - 14) = 49.25569 eV 1 --> A' + e( 15 - 15) = 58.81884 eV 1 --> A' + e( 16 - 16) = 65.82367 eV 1 --> A' + e( 17 - 17) = 66.08260 eV 1 --> A'' + e( 18 - 18) = 69.61439 eV 1 --> A' + e( 19 - 19) = 70.85769 eV 1 --> A'' + e( 20 - 20) = 71.24812 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.56667, 0.56667, 0.36667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.13980 eV 1 --> A' + e( 2 - 2) = 0.19889 eV 1 --> A' + e( 3 - 3) = 9.51231 eV 1 --> A' + e( 4 - 4) = 10.16787 eV 1 --> A'' + e( 5 - 5) = 21.45038 eV 1 --> A' + e( 6 - 6) = 22.65490 eV 1 --> A'' + e( 7 - 7) = 23.19429 eV 1 --> A' + e( 8 - 8) = 29.03069 eV 1 --> A' + e( 9 - 9) = 34.28027 eV 1 --> A' + e( 10 - 10) = 37.66320 eV 1 --> A' + e( 11 - 11) = 39.02278 eV 1 --> A'' + e( 12 - 12) = 40.15460 eV 1 --> A' + e( 13 - 13) = 48.58466 eV 1 --> A'' + e( 14 - 14) = 49.67473 eV 1 --> A' + e( 15 - 15) = 58.63500 eV 1 --> A' + e( 16 - 16) = 65.61807 eV 1 --> A' + e( 17 - 17) = 65.91978 eV 1 --> A'' + e( 18 - 18) = 69.52605 eV 1 --> A' + e( 19 - 19) = 70.75562 eV 1 --> A'' + e( 20 - 20) = 71.17731 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.57500, 0.57500, 0.35000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.08217 eV 1 --> A' + e( 2 - 2) = 0.25801 eV 1 --> A' + e( 3 - 3) = 9.26426 eV 1 --> A' + e( 4 - 4) = 10.07497 eV 1 --> A'' + e( 5 - 5) = 21.33945 eV 1 --> A' + e( 6 - 6) = 22.84527 eV 1 --> A'' + e( 7 - 7) = 23.43128 eV 1 --> A' + e( 8 - 8) = 28.99057 eV 1 --> A' + e( 9 - 9) = 34.04681 eV 1 --> A' + e( 10 - 10) = 37.68582 eV 1 --> A' + e( 11 - 11) = 38.93727 eV 1 --> A'' + e( 12 - 12) = 40.39414 eV 1 --> A' + e( 13 - 13) = 48.79729 eV 1 --> A'' + e( 14 - 14) = 50.12571 eV 1 --> A' + e( 15 - 15) = 58.43059 eV 1 --> A' + e( 16 - 16) = 65.41234 eV 1 --> A' + e( 17 - 17) = 65.75580 eV 1 --> A'' + e( 18 - 18) = 69.41970 eV 1 --> A' + e( 19 - 19) = 70.57834 eV 1 --> A'' + e( 20 - 20) = 71.03805 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.58333, 0.58333, 0.33333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -2.01784 eV 1 --> A' + e( 2 - 2) = 0.32368 eV 1 --> A' + e( 3 - 3) = 8.99792 eV 1 --> A' + e( 4 - 4) = 9.97576 eV 1 --> A'' + e( 5 - 5) = 21.22191 eV 1 --> A' + e( 6 - 6) = 23.05187 eV 1 --> A'' + e( 7 - 7) = 23.68598 eV 1 --> A' + e( 8 - 8) = 28.93456 eV 1 --> A' + e( 9 - 9) = 33.80388 eV 1 --> A' + e( 10 - 10) = 37.70939 eV 1 --> A' + e( 11 - 11) = 38.85018 eV 1 --> A'' + e( 12 - 12) = 40.66921 eV 1 --> A' + e( 13 - 13) = 49.02578 eV 1 --> A'' + e( 14 - 14) = 50.60361 eV 1 --> A' + e( 15 - 15) = 58.20753 eV 1 --> A' + e( 16 - 16) = 65.20333 eV 1 --> A' + e( 17 - 17) = 65.59351 eV 1 --> A'' + e( 18 - 18) = 69.29508 eV 1 --> A' + e( 19 - 19) = 70.32902 eV 1 --> A'' + e( 20 - 20) = 70.86694 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.59167, 0.59167, 0.31667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.94689 eV 1 --> A' + e( 2 - 2) = 0.39567 eV 1 --> A' + e( 3 - 3) = 8.71615 eV 1 --> A' + e( 4 - 4) = 9.86974 eV 1 --> A'' + e( 5 - 5) = 21.09903 eV 1 --> A' + e( 6 - 6) = 23.27293 eV 1 --> A'' + e( 7 - 7) = 23.95498 eV 1 --> A' + e( 8 - 8) = 28.85893 eV 1 --> A' + e( 9 - 9) = 33.55696 eV 1 --> A' + e( 10 - 10) = 37.73043 eV 1 --> A' + e( 11 - 11) = 38.76301 eV 1 --> A'' + e( 12 - 12) = 40.97775 eV 1 --> A' + e( 13 - 13) = 49.26788 eV 1 --> A'' + e( 14 - 14) = 51.10358 eV 1 --> A' + e( 15 - 15) = 57.96822 eV 1 --> A' + e( 16 - 16) = 64.99070 eV 1 --> A' + e( 17 - 17) = 65.43317 eV 1 --> A'' + e( 18 - 18) = 69.15318 eV 1 --> A' + e( 19 - 19) = 70.01391 eV 1 --> A'' + e( 20 - 20) = 70.69017 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.60000, 0.60000, 0.30000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.86924 eV 1 --> A' + e( 2 - 2) = 0.47394 eV 1 --> A' + e( 3 - 3) = 8.42213 eV 1 --> A' + e( 4 - 4) = 9.76122 eV 1 --> A'' + e( 5 - 5) = 20.97306 eV 1 --> A' + e( 6 - 6) = 23.50686 eV 1 --> A'' + e( 7 - 7) = 24.23793 eV 1 --> A' + e( 8 - 8) = 28.76615 eV 1 --> A' + e( 9 - 9) = 33.31161 eV 1 --> A' + e( 10 - 10) = 37.75591 eV 1 --> A' + e( 11 - 11) = 38.67852 eV 1 --> A'' + e( 12 - 12) = 41.31779 eV 1 --> A' + e( 13 - 13) = 49.52144 eV 1 --> A'' + e( 14 - 14) = 51.62150 eV 1 --> A' + e( 15 - 15) = 57.71781 eV 1 --> A' + e( 16 - 16) = 64.77280 eV 1 --> A' + e( 17 - 17) = 65.28081 eV 1 --> A'' + e( 18 - 18) = 68.99934 eV 1 --> A' + e( 19 - 19) = 69.64399 eV 1 --> A'' + e( 20 - 20) = 70.52140 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.60833, 0.60833, 0.28333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.78539 eV 1 --> A' + e( 2 - 2) = 0.55818 eV 1 --> A' + e( 3 - 3) = 8.11734 eV 1 --> A' + e( 4 - 4) = 9.64941 eV 1 --> A'' + e( 5 - 5) = 20.84340 eV 1 --> A' + e( 6 - 6) = 23.75043 eV 1 --> A'' + e( 7 - 7) = 24.53092 eV 1 --> A' + e( 8 - 8) = 28.65128 eV 1 --> A' + e( 9 - 9) = 33.07248 eV 1 --> A' + e( 10 - 10) = 37.77839 eV 1 --> A' + e( 11 - 11) = 38.59722 eV 1 --> A'' + e( 12 - 12) = 41.68611 eV 1 --> A' + e( 13 - 13) = 49.78375 eV 1 --> A'' + e( 14 - 14) = 52.15160 eV 1 --> A' + e( 15 - 15) = 57.45786 eV 1 --> A' + e( 16 - 16) = 64.54599 eV 1 --> A' + e( 17 - 17) = 65.13546 eV 1 --> A'' + e( 18 - 18) = 68.83723 eV 1 --> A' + e( 19 - 19) = 69.22380 eV 1 --> A'' + e( 20 - 20) = 70.36385 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.61667, 0.61667, 0.26667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.69463 eV 1 --> A' + e( 2 - 2) = 0.64809 eV 1 --> A' + e( 3 - 3) = 7.80495 eV 1 --> A' + e( 4 - 4) = 9.53697 eV 1 --> A'' + e( 5 - 5) = 20.71469 eV 1 --> A' + e( 6 - 6) = 24.00457 eV 1 --> A'' + e( 7 - 7) = 24.83251 eV 1 --> A' + e( 8 - 8) = 28.51370 eV 1 --> A' + e( 9 - 9) = 32.84268 eV 1 --> A' + e( 10 - 10) = 37.80174 eV 1 --> A' + e( 11 - 11) = 38.52312 eV 1 --> A'' + e( 12 - 12) = 42.08056 eV 1 --> A' + e( 13 - 13) = 50.05342 eV 1 --> A'' + e( 14 - 14) = 52.69014 eV 1 --> A' + e( 15 - 15) = 57.19808 eV 1 --> A' + e( 16 - 16) = 64.30933 eV 1 --> A' + e( 17 - 17) = 65.00036 eV 1 --> A'' + e( 18 - 18) = 68.67342 eV 1 --> A' + e( 19 - 19) = 68.76715 eV 1 --> A'' + e( 20 - 20) = 70.22452 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.62500, 0.62500, 0.25000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.59745 eV 1 --> A' + e( 2 - 2) = 0.74319 eV 1 --> A' + e( 3 - 3) = 7.48568 eV 1 --> A' + e( 4 - 4) = 9.42205 eV 1 --> A'' + e( 5 - 5) = 20.58556 eV 1 --> A' + e( 6 - 6) = 24.26612 eV 1 --> A'' + e( 7 - 7) = 25.14180 eV 1 --> A' + e( 8 - 8) = 28.35444 eV 1 --> A' + e( 9 - 9) = 32.62782 eV 1 --> A' + e( 10 - 10) = 37.82517 eV 1 --> A' + e( 11 - 11) = 38.45623 eV 1 --> A'' + e( 12 - 12) = 42.49725 eV 1 --> A' + e( 13 - 13) = 50.32778 eV 1 --> A'' + e( 14 - 14) = 53.22975 eV 1 --> A' + e( 15 - 15) = 56.94463 eV 1 --> A' + e( 16 - 16) = 64.06017 eV 1 --> A' + e( 17 - 17) = 64.87309 eV 1 --> A'' + e( 18 - 18) = 68.27725 eV 1 --> A'' + e( 19 - 19) = 68.51038 eV 1 --> A' + e( 20 - 20) = 70.10077 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.63333, 0.63333, 0.23333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.49376 eV 1 --> A' + e( 2 - 2) = 0.84342 eV 1 --> A' + e( 3 - 3) = 7.16245 eV 1 --> A' + e( 4 - 4) = 9.30680 eV 1 --> A'' + e( 5 - 5) = 20.45889 eV 1 --> A' + e( 6 - 6) = 24.53366 eV 1 --> A'' + e( 7 - 7) = 25.45576 eV 1 --> A' + e( 8 - 8) = 28.17292 eV 1 --> A' + e( 9 - 9) = 32.43054 eV 1 --> A' + e( 10 - 10) = 37.85176 eV 1 --> A' + e( 11 - 11) = 38.39876 eV 1 --> A'' + e( 12 - 12) = 42.93387 eV 1 --> A' + e( 13 - 13) = 50.60471 eV 1 --> A'' + e( 14 - 14) = 53.75871 eV 1 --> A' + e( 15 - 15) = 56.71110 eV 1 --> A' + e( 16 - 16) = 63.79901 eV 1 --> A' + e( 17 - 17) = 64.75540 eV 1 --> A'' + e( 18 - 18) = 67.76270 eV 1 --> A'' + e( 19 - 19) = 68.34891 eV 1 --> A' + e( 20 - 20) = 69.99577 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.64167, 0.64167, 0.21667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.38377 eV 1 --> A' + e( 2 - 2) = 0.94772 eV 1 --> A' + e( 3 - 3) = 6.83666 eV 1 --> A' + e( 4 - 4) = 9.19293 eV 1 --> A'' + e( 5 - 5) = 20.33332 eV 1 --> A' + e( 6 - 6) = 24.80439 eV 1 --> A'' + e( 7 - 7) = 25.77169 eV 1 --> A' + e( 8 - 8) = 27.97109 eV 1 --> A' + e( 9 - 9) = 32.25279 eV 1 --> A' + e( 10 - 10) = 37.87475 eV 1 --> A' + e( 11 - 11) = 38.35245 eV 1 --> A'' + e( 12 - 12) = 43.38479 eV 1 --> A' + e( 13 - 13) = 50.88131 eV 1 --> A'' + e( 14 - 14) = 54.25450 eV 1 --> A' + e( 15 - 15) = 56.52111 eV 1 --> A' + e( 16 - 16) = 63.52547 eV 1 --> A' + e( 17 - 17) = 64.64749 eV 1 --> A'' + e( 18 - 18) = 67.23146 eV 1 --> A'' + e( 19 - 19) = 68.18756 eV 1 --> A' + e( 20 - 20) = 69.91028 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.65000, 0.65000, 0.20000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.26762 eV 1 --> A' + e( 2 - 2) = 1.05585 eV 1 --> A' + e( 3 - 3) = 6.51004 eV 1 --> A' + e( 4 - 4) = 9.07922 eV 1 --> A'' + e( 5 - 5) = 20.21128 eV 1 --> A' + e( 6 - 6) = 25.07746 eV 1 --> A'' + e( 7 - 7) = 26.08406 eV 1 --> A' + e( 8 - 8) = 27.75352 eV 1 --> A' + e( 9 - 9) = 32.09409 eV 1 --> A' + e( 10 - 10) = 37.89585 eV 1 --> A' + e( 11 - 11) = 38.31884 eV 1 --> A'' + e( 12 - 12) = 43.84630 eV 1 --> A' + e( 13 - 13) = 51.15548 eV 1 --> A'' + e( 14 - 14) = 54.67158 eV 1 --> A' + e( 15 - 15) = 56.42444 eV 1 --> A' + e( 16 - 16) = 63.24350 eV 1 --> A' + e( 17 - 17) = 64.54474 eV 1 --> A'' + e( 18 - 18) = 66.69224 eV 1 --> A'' + e( 19 - 19) = 68.01924 eV 1 --> A' + e( 20 - 20) = 69.84905 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.65833, 0.65833, 0.18333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.14538 eV 1 --> A' + e( 2 - 2) = 1.16608 eV 1 --> A' + e( 3 - 3) = 6.18487 eV 1 --> A' + e( 4 - 4) = 8.96733 eV 1 --> A'' + e( 5 - 5) = 20.09159 eV 1 --> A' + e( 6 - 6) = 25.34963 eV 1 --> A'' + e( 7 - 7) = 26.38794 eV 1 --> A' + e( 8 - 8) = 27.52377 eV 1 --> A' + e( 9 - 9) = 31.95525 eV 1 --> A' + e( 10 - 10) = 37.91335 eV 1 --> A' + e( 11 - 11) = 38.29912 eV 1 --> A'' + e( 12 - 12) = 44.31360 eV 1 --> A' + e( 13 - 13) = 51.42394 eV 1 --> A'' + e( 14 - 14) = 54.91878 eV 1 --> A' + e( 15 - 15) = 56.50811 eV 1 --> A' + e( 16 - 16) = 62.95323 eV 1 --> A' + e( 17 - 17) = 64.44230 eV 1 --> A'' + e( 18 - 18) = 66.15692 eV 1 --> A'' + e( 19 - 19) = 67.84402 eV 1 --> A' + e( 20 - 20) = 69.81461 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.66667, 0.66667, 0.16667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -1.01757 eV 1 --> A' + e( 2 - 2) = 1.27716 eV 1 --> A' + e( 3 - 3) = 5.86261 eV 1 --> A' + e( 4 - 4) = 8.85774 eV 1 --> A'' + e( 5 - 5) = 19.97576 eV 1 --> A' + e( 6 - 6) = 25.61947 eV 1 --> A'' + e( 7 - 7) = 26.65026 eV 1 --> A' + e( 8 - 8) = 27.31148 eV 1 --> A' + e( 9 - 9) = 31.83575 eV 1 --> A' + e( 10 - 10) = 37.92725 eV 1 --> A' + e( 11 - 11) = 38.29528 eV 1 --> A'' + e( 12 - 12) = 44.78037 eV 1 --> A' + e( 13 - 13) = 51.68393 eV 1 --> A'' + e( 14 - 14) = 54.96400 eV 1 --> A' + e( 15 - 15) = 56.80788 eV 1 --> A' + e( 16 - 16) = 62.65947 eV 1 --> A' + e( 17 - 17) = 64.32384 eV 1 --> A'' + e( 18 - 18) = 65.64805 eV 1 --> A'' + e( 19 - 19) = 67.65056 eV 1 --> A' + e( 20 - 20) = 69.81071 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.67500, 0.67500, 0.15000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.88382 eV 1 --> A' + e( 2 - 2) = 1.38774 eV 1 --> A' + e( 3 - 3) = 5.55035 eV 1 --> A' + e( 4 - 4) = 8.75127 eV 1 --> A'' + e( 5 - 5) = 19.86460 eV 1 --> A' + e( 6 - 6) = 25.88516 eV 1 --> A'' + e( 7 - 7) = 26.73855 eV 1 --> A' + e( 8 - 8) = 27.26246 eV 1 --> A' + e( 9 - 9) = 31.73963 eV 1 --> A' + e( 10 - 10) = 37.93735 eV 1 --> A' + e( 11 - 11) = 38.30897 eV 1 --> A'' + e( 12 - 12) = 45.24061 eV 1 --> A' + e( 13 - 13) = 51.93233 eV 1 --> A'' + e( 14 - 14) = 54.89289 eV 1 --> A' + e( 15 - 15) = 57.24408 eV 1 --> A' + e( 16 - 16) = 62.37176 eV 1 --> A' + e( 17 - 17) = 64.15065 eV 1 --> A'' + e( 18 - 18) = 65.21021 eV 1 --> A'' + e( 19 - 19) = 67.45147 eV 1 --> A' + e( 20 - 20) = 69.83962 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.68333, 0.68333, 0.13333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.74480 eV 1 --> A' + e( 2 - 2) = 1.49490 eV 1 --> A' + e( 3 - 3) = 5.24608 eV 1 --> A' + e( 4 - 4) = 8.64812 eV 1 --> A'' + e( 5 - 5) = 19.75784 eV 1 --> A' + e( 6 - 6) = 26.14446 eV 1 --> A'' + e( 7 - 7) = 26.55386 eV 1 --> A' + e( 8 - 8) = 27.46400 eV 1 --> A' + e( 9 - 9) = 31.66415 eV 1 --> A' + e( 10 - 10) = 37.94286 eV 1 --> A' + e( 11 - 11) = 38.34165 eV 1 --> A'' + e( 12 - 12) = 45.68529 eV 1 --> A' + e( 13 - 13) = 52.16552 eV 1 --> A'' + e( 14 - 14) = 54.78619 eV 1 --> A' + e( 15 - 15) = 57.73175 eV 1 --> A' + e( 16 - 16) = 62.09369 eV 1 --> A' + e( 17 - 17) = 63.86124 eV 1 --> A'' + e( 18 - 18) = 64.90924 eV 1 --> A'' + e( 19 - 19) = 67.23227 eV 1 --> A' + e( 20 - 20) = 69.89991 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.69167, 0.69167, 0.11667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.60100 eV 1 --> A' + e( 2 - 2) = 1.59494 eV 1 --> A' + e( 3 - 3) = 4.95642 eV 1 --> A' + e( 4 - 4) = 8.54807 eV 1 --> A'' + e( 5 - 5) = 19.65594 eV 1 --> A' + e( 6 - 6) = 26.28384 eV 1 --> A' + e( 7 - 7) = 26.39439 eV 1 --> A'' + e( 8 - 8) = 27.72537 eV 1 --> A' + e( 9 - 9) = 31.61149 eV 1 --> A' + e( 10 - 10) = 37.94117 eV 1 --> A' + e( 11 - 11) = 38.39472 eV 1 --> A'' + e( 12 - 12) = 46.10511 eV 1 --> A' + e( 13 - 13) = 52.37906 eV 1 --> A'' + e( 14 - 14) = 54.68955 eV 1 --> A' + e( 15 - 15) = 58.22137 eV 1 --> A' + e( 16 - 16) = 61.83928 eV 1 --> A' + e( 17 - 17) = 63.44892 eV 1 --> A'' + e( 18 - 18) = 64.75457 eV 1 --> A'' + e( 19 - 19) = 66.99706 eV 1 --> A' + e( 20 - 20) = 69.99055 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.70000, 0.70000, 0.10000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.45361 eV 1 --> A' + e( 2 - 2) = 1.68251 eV 1 --> A' + e( 3 - 3) = 4.68856 eV 1 --> A' + e( 4 - 4) = 8.45291 eV 1 --> A'' + e( 5 - 5) = 19.55891 eV 1 --> A' + e( 6 - 6) = 25.99016 eV 1 --> A' + e( 7 - 7) = 26.63480 eV 1 --> A'' + e( 8 - 8) = 27.99153 eV 1 --> A' + e( 9 - 9) = 31.58408 eV 1 --> A' + e( 10 - 10) = 37.93105 eV 1 --> A' + e( 11 - 11) = 38.46955 eV 1 --> A'' + e( 12 - 12) = 46.48968 eV 1 --> A' + e( 13 - 13) = 52.56988 eV 1 --> A'' + e( 14 - 14) = 54.62548 eV 1 --> A' + e( 15 - 15) = 58.67897 eV 1 --> A' + e( 16 - 16) = 61.62943 eV 1 --> A' + e( 17 - 17) = 62.97542 eV 1 --> A'' + e( 18 - 18) = 64.69038 eV 1 --> A'' + e( 19 - 19) = 66.75612 eV 1 --> A' + e( 20 - 20) = 70.10924 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.70833, 0.70833, 0.08333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.30263 eV 1 --> A' + e( 2 - 2) = 1.75095 eV 1 --> A' + e( 3 - 3) = 4.45089 eV 1 --> A' + e( 4 - 4) = 8.36270 eV 1 --> A'' + e( 5 - 5) = 19.46847 eV 1 --> A' + e( 6 - 6) = 25.68803 eV 1 --> A' + e( 7 - 7) = 26.86400 eV 1 --> A'' + e( 8 - 8) = 28.24245 eV 1 --> A' + e( 9 - 9) = 31.58802 eV 1 --> A' + e( 10 - 10) = 37.92031 eV 1 --> A' + e( 11 - 11) = 38.56769 eV 1 --> A'' + e( 12 - 12) = 46.82908 eV 1 --> A' + e( 13 - 13) = 52.73355 eV 1 --> A'' + e( 14 - 14) = 54.61378 eV 1 --> A' + e( 15 - 15) = 59.06125 eV 1 --> A' + e( 16 - 16) = 61.49964 eV 1 --> A' + e( 17 - 17) = 62.48785 eV 1 --> A'' + e( 18 - 18) = 64.67076 eV 1 --> A'' + e( 19 - 19) = 66.51382 eV 1 --> A' + e( 20 - 20) = 70.25364 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.71667, 0.71667, 0.06667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = -0.15029 eV 1 --> A' + e( 2 - 2) = 1.79100 eV 1 --> A' + e( 3 - 3) = 4.25362 eV 1 --> A' + e( 4 - 4) = 8.27692 eV 1 --> A'' + e( 5 - 5) = 19.38291 eV 1 --> A' + e( 6 - 6) = 25.38072 eV 1 --> A' + e( 7 - 7) = 27.07818 eV 1 --> A'' + e( 8 - 8) = 28.46777 eV 1 --> A' + e( 9 - 9) = 31.62139 eV 1 --> A' + e( 10 - 10) = 37.89980 eV 1 --> A' + e( 11 - 11) = 38.68951 eV 1 --> A'' + e( 12 - 12) = 47.11287 eV 1 --> A' + e( 13 - 13) = 52.86401 eV 1 --> A'' + e( 14 - 14) = 54.66032 eV 1 --> A' + e( 15 - 15) = 59.31570 eV 1 --> A' + e( 16 - 16) = 61.49554 eV 1 --> A' + e( 17 - 17) = 62.00969 eV 1 --> A'' + e( 18 - 18) = 64.66930 eV 1 --> A'' + e( 19 - 19) = 66.27752 eV 1 --> A' + e( 20 - 20) = 70.41927 eV 1 --> A' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.72500, 0.72500, 0.05000 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.00056 eV 1 --> A' + e( 2 - 2) = 1.79447 eV 1 --> A' + e( 3 - 3) = 4.10871 eV 1 --> A' + e( 4 - 4) = 8.19662 eV 1 --> A'' + e( 5 - 5) = 19.30349 eV 1 --> A' + e( 6 - 6) = 25.07306 eV 1 --> A' + e( 7 - 7) = 27.27769 eV 1 --> A'' + e( 8 - 8) = 28.66174 eV 1 --> A' + e( 9 - 9) = 31.69150 eV 1 --> A' + e( 10 - 10) = 37.87467 eV 1 --> A' + e( 11 - 11) = 38.83600 eV 1 --> A'' + e( 12 - 12) = 47.33522 eV 1 --> A' + e( 13 - 13) = 52.95759 eV 1 --> A'' + e( 14 - 14) = 54.76895 eV 1 --> A' + e( 15 - 15) = 59.41450 eV 1 --> A' + e( 16 - 16) = 61.55452 eV 1 --> A'' + e( 17 - 17) = 61.64070 eV 1 --> A' + e( 18 - 18) = 64.66914 eV 1 --> A'' + e( 19 - 19) = 66.06074 eV 1 --> A' + e( 20 - 20) = 70.17774 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.73333, 0.73333, 0.03333 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.14510 eV 1 --> A' + e( 2 - 2) = 1.75889 eV 1 --> A' + e( 3 - 3) = 4.02596 eV 1 --> A' + e( 4 - 4) = 8.12235 eV 1 --> A'' + e( 5 - 5) = 19.23023 eV 1 --> A' + e( 6 - 6) = 24.76857 eV 1 --> A' + e( 7 - 7) = 27.46504 eV 1 --> A'' + e( 8 - 8) = 28.82174 eV 1 --> A' + e( 9 - 9) = 31.80226 eV 1 --> A' + e( 10 - 10) = 37.84456 eV 1 --> A' + e( 11 - 11) = 39.00792 eV 1 --> A'' + e( 12 - 12) = 47.49464 eV 1 --> A' + e( 13 - 13) = 53.01157 eV 1 --> A'' + e( 14 - 14) = 54.93490 eV 1 --> A' + e( 15 - 15) = 59.39461 eV 1 --> A' + e( 16 - 16) = 61.13164 eV 1 --> A'' + e( 17 - 17) = 61.89640 eV 1 --> A' + e( 18 - 18) = 64.65048 eV 1 --> A'' + e( 19 - 19) = 65.88146 eV 1 --> A' + e( 20 - 20) = 69.58983 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.74167, 0.74167, 0.01667 ) + + Band symmetry, C_s (m) point group: + + e( 1 - 1) = 0.27318 eV 1 --> A' + e( 2 - 2) = 1.69007 eV 1 --> A' + e( 3 - 3) = 4.00472 eV 1 --> A' + e( 4 - 4) = 8.05325 eV 1 --> A'' + e( 5 - 5) = 19.16239 eV 1 --> A' + e( 6 - 6) = 24.46520 eV 1 --> A' + e( 7 - 7) = 27.63046 eV 1 --> A'' + e( 8 - 8) = 28.94059 eV 1 --> A' + e( 9 - 9) = 31.94900 eV 1 --> A' + e( 10 - 10) = 37.80437 eV 1 --> A' + e( 11 - 11) = 39.20440 eV 1 --> A'' + e( 12 - 12) = 47.59057 eV 1 --> A' + e( 13 - 13) = 53.01701 eV 1 --> A'' + e( 14 - 14) = 55.14184 eV 1 --> A' + e( 15 - 15) = 59.31969 eV 1 --> A' + e( 16 - 16) = 60.74750 eV 1 --> A'' + e( 17 - 17) = 62.18200 eV 1 --> A' + e( 18 - 18) = 64.58571 eV 1 --> A'' + e( 19 - 19) = 65.75928 eV 1 --> A' + e( 20 - 20) = 69.08216 eV 1 --> A'' + + ************************************************************************** + + ************************************************************************** + + xk=( 0.75000, 0.75000, 0.00000 ) + + point group C_2v (mm2) + there are 4 classes + the character table: + + E C2 s_v s_v' +A_1 1.00 1.00 1.00 1.00 +A_2 1.00 1.00 -1.00 -1.00 +B_1 1.00 -1.00 1.00 -1.00 +B_2 1.00 -1.00 -1.00 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + C2 2 + + s_v 3 + + s_v' 4 + + + Band symmetry, C_2v (mm2) point group: + + e( 1 - 1) = 0.36745 eV 1 --> A_1 D_1 S_1 + e( 2 - 2) = 1.61377 eV 1 --> B_2 D_4 S_4 + e( 3 - 3) = 4.04091 eV 1 --> A_1 D_1 S_1 + e( 4 - 4) = 7.99140 eV 1 --> A_2 D_2 S_2 + e( 5 - 5) = 19.10046 eV 1 --> B_2 D_4 S_4 + e( 6 - 6) = 24.16853 eV 1 --> A_1 D_1 S_1 + e( 7 - 7) = 27.77940 eV 1 --> B_1 D_3 S_3 + e( 8 - 8) = 29.02268 eV 1 --> B_2 D_4 S_4 + e( 9 - 9) = 32.13333 eV 1 --> A_1 D_1 S_1 + e( 10 - 10) = 37.75738 eV 1 --> B_2 D_4 S_4 + e( 11 - 11) = 39.42623 eV 1 --> A_2 D_2 S_2 + e( 12 - 12) = 47.63263 eV 1 --> A_1 D_1 S_1 + e( 13 - 13) = 52.97411 eV 1 --> B_1 D_3 S_3 + e( 14 - 14) = 55.36326 eV 1 --> B_2 D_4 S_4 + e( 15 - 15) = 59.25611 eV 1 --> A_1 D_1 S_1 + e( 16 - 16) = 60.40767 eV 1 --> A_2 D_2 S_2 + e( 17 - 17) = 62.43243 eV 1 --> B_2 D_4 S_4 + e( 18 - 18) = 64.44720 eV 1 --> A_2 D_2 S_2 + e( 19 - 19) = 65.72593 eV 1 --> A_1 D_1 S_1 + e( 20 - 20) = 68.68734 eV 1 --> B_1 D_3 S_3 + + ************************************************************************** + + ************************************************************************** + + xk=( 0.73333, 0.75833, 0.00833 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.32811 eV 1 --> A + e( 2 - 2) = 1.65129 eV 1 --> A + e( 3 - 3) = 4.01767 eV 1 --> A + e( 4 - 4) = 8.00556 eV 1 --> A + e( 5 - 5) = 19.15083 eV 1 --> A + e( 6 - 6) = 24.31575 eV 1 --> A + e( 7 - 7) = 27.69044 eV 1 --> A + e( 8 - 8) = 28.96865 eV 1 --> A + e( 9 - 9) = 32.04754 eV 1 --> A + e( 10 - 10) = 37.74583 eV 1 --> A + e( 11 - 11) = 39.35544 eV 1 --> A + e( 12 - 12) = 47.59342 eV 1 --> A + e( 13 - 13) = 53.02942 eV 1 --> A + e( 14 - 14) = 55.24915 eV 1 --> A + e( 15 - 15) = 59.27902 eV 1 --> A + e( 16 - 16) = 60.57846 eV 1 --> A + e( 17 - 17) = 62.29651 eV 1 --> A + e( 18 - 18) = 64.54474 eV 1 --> A + e( 19 - 19) = 65.69626 eV 1 --> A + e( 20 - 20) = 68.85998 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.71667, 0.76667, 0.01667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.28273 eV 1 --> A + e( 2 - 2) = 1.69371 eV 1 --> A + e( 3 - 3) = 4.01391 eV 1 --> A + e( 4 - 4) = 7.99382 eV 1 --> A + e( 5 - 5) = 19.24326 eV 1 --> A + e( 6 - 6) = 24.46773 eV 1 --> A + e( 7 - 7) = 27.57608 eV 1 --> A + e( 8 - 8) = 28.88252 eV 1 --> A + e( 9 - 9) = 31.99718 eV 1 --> A + e( 10 - 10) = 37.66994 eV 1 --> A + e( 11 - 11) = 39.37661 eV 1 --> A + e( 12 - 12) = 47.50262 eV 1 --> A + e( 13 - 13) = 53.13007 eV 1 --> A + e( 14 - 14) = 55.12971 eV 1 --> A + e( 15 - 15) = 59.30700 eV 1 --> A + e( 16 - 16) = 60.76527 eV 1 --> A + e( 17 - 17) = 62.13151 eV 1 --> A + e( 18 - 18) = 64.64846 eV 1 --> A + e( 19 - 19) = 65.63998 eV 1 --> A + e( 20 - 20) = 69.03638 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.70000, 0.77500, 0.02500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.23400 eV 1 --> A + e( 2 - 2) = 1.73609 eV 1 --> A + e( 3 - 3) = 4.02925 eV 1 --> A + e( 4 - 4) = 7.95574 eV 1 --> A + e( 5 - 5) = 19.37602 eV 1 --> A + e( 6 - 6) = 24.62261 eV 1 --> A + e( 7 - 7) = 27.42925 eV 1 --> A + e( 8 - 8) = 28.76635 eV 1 --> A + e( 9 - 9) = 31.97658 eV 1 --> A + e( 10 - 10) = 37.54711 eV 1 --> A + e( 11 - 11) = 39.47119 eV 1 --> A + e( 12 - 12) = 47.36576 eV 1 --> A + e( 13 - 13) = 53.26497 eV 1 --> A + e( 14 - 14) = 55.01089 eV 1 --> A + e( 15 - 15) = 59.33489 eV 1 --> A + e( 16 - 16) = 60.93919 eV 1 --> A + e( 17 - 17) = 61.97651 eV 1 --> A + e( 18 - 18) = 64.74766 eV 1 --> A + e( 19 - 19) = 65.56666 eV 1 --> A + e( 20 - 20) = 69.19800 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.68333, 0.78333, 0.03333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.18440 eV 1 --> A + e( 2 - 2) = 1.77518 eV 1 --> A + e( 3 - 3) = 4.06376 eV 1 --> A + e( 4 - 4) = 7.89363 eV 1 --> A + e( 5 - 5) = 19.54705 eV 1 --> A + e( 6 - 6) = 24.77867 eV 1 --> A + e( 7 - 7) = 27.24872 eV 1 --> A + e( 8 - 8) = 28.62867 eV 1 --> A + e( 9 - 9) = 31.98056 eV 1 --> A + e( 10 - 10) = 37.40150 eV 1 --> A + e( 11 - 11) = 39.61611 eV 1 --> A + e( 12 - 12) = 47.19119 eV 1 --> A + e( 13 - 13) = 53.42421 eV 1 --> A + e( 14 - 14) = 54.89892 eV 1 --> A + e( 15 - 15) = 59.35687 eV 1 --> A + e( 16 - 16) = 61.03738 eV 1 --> A + e( 17 - 17) = 61.90110 eV 1 --> A + e( 18 - 18) = 64.84237 eV 1 --> A + e( 19 - 19) = 65.48689 eV 1 --> A + e( 20 - 20) = 69.33408 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.66667, 0.79167, 0.04167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.13573 eV 1 --> A + e( 2 - 2) = 1.80882 eV 1 --> A + e( 3 - 3) = 4.11681 eV 1 --> A + e( 4 - 4) = 7.80982 eV 1 --> A + e( 5 - 5) = 19.75305 eV 1 --> A + e( 6 - 6) = 24.93311 eV 1 --> A + e( 7 - 7) = 27.03383 eV 1 --> A + e( 8 - 8) = 28.47783 eV 1 --> A + e( 9 - 9) = 32.00070 eV 1 --> A + e( 10 - 10) = 37.24844 eV 1 --> A + e( 11 - 11) = 39.79274 eV 1 --> A + e( 12 - 12) = 46.98663 eV 1 --> A + e( 13 - 13) = 53.59622 eV 1 --> A + e( 14 - 14) = 54.80054 eV 1 --> A + e( 15 - 15) = 59.36591 eV 1 --> A + e( 16 - 16) = 60.99539 eV 1 --> A + e( 17 - 17) = 61.97235 eV 1 --> A + e( 18 - 18) = 64.93764 eV 1 --> A + e( 19 - 19) = 65.40937 eV 1 --> A + e( 20 - 20) = 69.44009 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.65000, 0.80000, 0.05000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.08934 eV 1 --> A + e( 2 - 2) = 1.83621 eV 1 --> A + e( 3 - 3) = 4.18752 eV 1 --> A + e( 4 - 4) = 7.70821 eV 1 --> A + e( 5 - 5) = 19.99159 eV 1 --> A + e( 6 - 6) = 25.08239 eV 1 --> A + e( 7 - 7) = 26.79140 eV 1 --> A + e( 8 - 8) = 28.32111 eV 1 --> A + e( 9 - 9) = 32.03355 eV 1 --> A + e( 10 - 10) = 37.10030 eV 1 --> A + e( 11 - 11) = 39.99036 eV 1 --> A + e( 12 - 12) = 46.76066 eV 1 --> A + e( 13 - 13) = 53.76727 eV 1 --> A + e( 14 - 14) = 54.72678 eV 1 --> A + e( 15 - 15) = 59.35292 eV 1 --> A + e( 16 - 16) = 60.85594 eV 1 --> A + e( 17 - 17) = 62.14920 eV 1 --> A + e( 18 - 18) = 65.04563 eV 1 --> A + e( 19 - 19) = 65.34052 eV 1 --> A + e( 20 - 20) = 69.51756 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.63333, 0.80833, 0.05833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.04617 eV 1 --> A + e( 2 - 2) = 1.85721 eV 1 --> A + e( 3 - 3) = 4.27335 eV 1 --> A + e( 4 - 4) = 7.59179 eV 1 --> A + e( 5 - 5) = 20.25896 eV 1 --> A + e( 6 - 6) = 25.21701 eV 1 --> A + e( 7 - 7) = 26.53162 eV 1 --> A + e( 8 - 8) = 28.16169 eV 1 --> A + e( 9 - 9) = 32.07265 eV 1 --> A + e( 10 - 10) = 36.96255 eV 1 --> A + e( 11 - 11) = 40.20040 eV 1 --> A + e( 12 - 12) = 46.52065 eV 1 --> A + e( 13 - 13) = 53.91560 eV 1 --> A + e( 14 - 14) = 54.69450 eV 1 --> A + e( 15 - 15) = 59.30640 eV 1 --> A + e( 16 - 16) = 60.69657 eV 1 --> A + e( 17 - 17) = 62.35402 eV 1 --> A + e( 18 - 18) = 65.17984 eV 1 --> A + e( 19 - 19) = 65.28295 eV 1 --> A + e( 20 - 20) = 69.56325 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.61667, 0.81667, 0.06667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.00710 eV 1 --> A + e( 2 - 2) = 1.87244 eV 1 --> A + e( 3 - 3) = 4.37132 eV 1 --> A + e( 4 - 4) = 7.46442 eV 1 --> A + e( 5 - 5) = 20.55151 eV 1 --> A + e( 6 - 6) = 25.31199 eV 1 --> A + e( 7 - 7) = 26.28534 eV 1 --> A + e( 8 - 8) = 28.00012 eV 1 --> A + e( 9 - 9) = 32.11358 eV 1 --> A + e( 10 - 10) = 36.83781 eV 1 --> A + e( 11 - 11) = 40.41681 eV 1 --> A + e( 12 - 12) = 46.27403 eV 1 --> A + e( 13 - 13) = 54.01388 eV 1 --> A + e( 14 - 14) = 54.72772 eV 1 --> A + e( 15 - 15) = 59.21624 eV 1 --> A + e( 16 - 16) = 60.56037 eV 1 --> A + e( 17 - 17) = 62.54274 eV 1 --> A + e( 18 - 18) = 65.23609 eV 1 --> A + e( 19 - 19) = 65.35860 eV 1 --> A + e( 20 - 20) = 69.57186 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.60000, 0.82500, 0.07500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.02768 eV 1 --> A + e( 2 - 2) = 1.88269 eV 1 --> A + e( 3 - 3) = 4.47794 eV 1 --> A + e( 4 - 4) = 7.33136 eV 1 --> A + e( 5 - 5) = 20.86485 eV 1 --> A + e( 6 - 6) = 25.30347 eV 1 --> A + e( 7 - 7) = 26.12228 eV 1 --> A + e( 8 - 8) = 27.84040 eV 1 --> A + e( 9 - 9) = 32.15382 eV 1 --> A + e( 10 - 10) = 36.73003 eV 1 --> A + e( 11 - 11) = 40.63262 eV 1 --> A + e( 12 - 12) = 46.02817 eV 1 --> A + e( 13 - 13) = 54.05028 eV 1 --> A + e( 14 - 14) = 54.83416 eV 1 --> A + e( 15 - 15) = 59.08044 eV 1 --> A + e( 16 - 16) = 60.46522 eV 1 --> A + e( 17 - 17) = 62.69384 eV 1 --> A + e( 18 - 18) = 65.20047 eV 1 --> A + e( 19 - 19) = 65.59234 eV 1 --> A + e( 20 - 20) = 69.53622 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.58333, 0.83333, 0.08333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.05759 eV 1 --> A + e( 2 - 2) = 1.88921 eV 1 --> A + e( 3 - 3) = 4.58847 eV 1 --> A + e( 4 - 4) = 7.19876 eV 1 --> A + e( 5 - 5) = 21.19524 eV 1 --> A + e( 6 - 6) = 25.12919 eV 1 --> A + e( 7 - 7) = 26.11067 eV 1 --> A + e( 8 - 8) = 27.67829 eV 1 --> A + e( 9 - 9) = 32.19116 eV 1 --> A + e( 10 - 10) = 36.63789 eV 1 --> A + e( 11 - 11) = 40.84225 eV 1 --> A + e( 12 - 12) = 45.79137 eV 1 --> A + e( 13 - 13) = 54.04465 eV 1 --> A + e( 14 - 14) = 54.98906 eV 1 --> A + e( 15 - 15) = 58.90940 eV 1 --> A + e( 16 - 16) = 60.40958 eV 1 --> A + e( 17 - 17) = 62.80167 eV 1 --> A + e( 18 - 18) = 65.17307 eV 1 --> A + e( 19 - 19) = 65.88466 eV 1 --> A + e( 20 - 20) = 69.44672 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.56667, 0.84167, 0.09167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.08241 eV 1 --> A + e( 2 - 2) = 1.89292 eV 1 --> A + e( 3 - 3) = 4.69705 eV 1 --> A + e( 4 - 4) = 7.07106 eV 1 --> A + e( 5 - 5) = 21.53651 eV 1 --> A + e( 6 - 6) = 24.84102 eV 1 --> A + e( 7 - 7) = 26.20530 eV 1 --> A + e( 8 - 8) = 27.51497 eV 1 --> A + e( 9 - 9) = 32.22335 eV 1 --> A + e( 10 - 10) = 36.56241 eV 1 --> A + e( 11 - 11) = 41.03707 eV 1 --> A + e( 12 - 12) = 45.57245 eV 1 --> A + e( 13 - 13) = 54.02194 eV 1 --> A + e( 14 - 14) = 55.16075 eV 1 --> A + e( 15 - 15) = 58.72297 eV 1 --> A + e( 16 - 16) = 60.38275 eV 1 --> A + e( 17 - 17) = 62.86969 eV 1 --> A + e( 18 - 18) = 65.15227 eV 1 --> A + e( 19 - 19) = 66.22655 eV 1 --> A + e( 20 - 20) = 69.29255 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.55000, 0.85000, 0.10000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.10190 eV 1 --> A + e( 2 - 2) = 1.89473 eV 1 --> A + e( 3 - 3) = 4.79647 eV 1 --> A + e( 4 - 4) = 6.95643 eV 1 --> A + e( 5 - 5) = 21.87978 eV 1 --> A + e( 6 - 6) = 24.51090 eV 1 --> A + e( 7 - 7) = 26.34246 eV 1 --> A + e( 8 - 8) = 27.35046 eV 1 --> A + e( 9 - 9) = 32.24921 eV 1 --> A + e( 10 - 10) = 36.50335 eV 1 --> A + e( 11 - 11) = 41.20742 eV 1 --> A + e( 12 - 12) = 45.38214 eV 1 --> A + e( 13 - 13) = 53.99657 eV 1 --> A + e( 14 - 14) = 55.32547 eV 1 --> A + e( 15 - 15) = 58.54146 eV 1 --> A + e( 16 - 16) = 60.37304 eV 1 --> A + e( 17 - 17) = 62.90814 eV 1 --> A + e( 18 - 18) = 65.13672 eV 1 --> A + e( 19 - 19) = 66.60196 eV 1 --> A + e( 20 - 20) = 69.07399 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.53333, 0.85833, 0.10833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.11575 eV 1 --> A + e( 2 - 2) = 1.89577 eV 1 --> A + e( 3 - 3) = 4.87837 eV 1 --> A + e( 4 - 4) = 6.86450 eV 1 --> A + e( 5 - 5) = 22.21056 eV 1 --> A + e( 6 - 6) = 24.18290 eV 1 --> A + e( 7 - 7) = 26.49632 eV 1 --> A + e( 8 - 8) = 27.18871 eV 1 --> A + e( 9 - 9) = 32.26887 eV 1 --> A + e( 10 - 10) = 36.46461 eV 1 --> A + e( 11 - 11) = 41.34363 eV 1 --> A + e( 12 - 12) = 45.23320 eV 1 --> A + e( 13 - 13) = 53.97612 eV 1 --> A + e( 14 - 14) = 55.46407 eV 1 --> A + e( 15 - 15) = 58.39067 eV 1 --> A + e( 16 - 16) = 60.37193 eV 1 --> A + e( 17 - 17) = 62.92871 eV 1 --> A + e( 18 - 18) = 65.12695 eV 1 --> A + e( 19 - 19) = 66.98791 eV 1 --> A + e( 20 - 20) = 68.80573 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.51667, 0.86667, 0.11667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.12437 eV 1 --> A + e( 2 - 2) = 1.89602 eV 1 --> A + e( 3 - 3) = 4.93272 eV 1 --> A + e( 4 - 4) = 6.80323 eV 1 --> A + e( 5 - 5) = 22.48698 eV 1 --> A + e( 6 - 6) = 23.90311 eV 1 --> A + e( 7 - 7) = 26.65138 eV 1 --> A + e( 8 - 8) = 27.02902 eV 1 --> A + e( 9 - 9) = 32.27955 eV 1 --> A + e( 10 - 10) = 36.43910 eV 1 --> A + e( 11 - 11) = 41.43011 eV 1 --> A + e( 12 - 12) = 45.13663 eV 1 --> A + e( 13 - 13) = 53.96238 eV 1 --> A + e( 14 - 14) = 55.55742 eV 1 --> A + e( 15 - 15) = 58.28697 eV 1 --> A + e( 16 - 16) = 60.37297 eV 1 --> A + e( 17 - 17) = 62.93695 eV 1 --> A + e( 18 - 18) = 65.12032 eV 1 --> A + e( 19 - 19) = 67.33520 eV 1 --> A + e( 20 - 20) = 68.52603 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.50000, 0.87500, 0.12500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.48333, 0.88333, 0.13333 ) + + point group C_1 (1) + there are 1 classes + the character table: + + E +A 1.00 + + the symmetry operations in each class and the name of the first element: + + E 1 + + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.12437 eV 1 --> A + e( 2 - 2) = 1.89602 eV 1 --> A + e( 3 - 3) = 4.93272 eV 1 --> A + e( 4 - 4) = 6.80323 eV 1 --> A + e( 5 - 5) = 22.48698 eV 1 --> A + e( 6 - 6) = 23.90311 eV 1 --> A + e( 7 - 7) = 26.65138 eV 1 --> A + e( 8 - 8) = 27.02902 eV 1 --> A + e( 9 - 9) = 32.27955 eV 1 --> A + e( 10 - 10) = 36.43910 eV 1 --> A + e( 11 - 11) = 41.43011 eV 1 --> A + e( 12 - 12) = 45.13663 eV 1 --> A + e( 13 - 13) = 53.96238 eV 1 --> A + e( 14 - 14) = 55.55742 eV 1 --> A + e( 15 - 15) = 58.28697 eV 1 --> A + e( 16 - 16) = 60.37297 eV 1 --> A + e( 17 - 17) = 62.93695 eV 1 --> A + e( 18 - 18) = 65.12032 eV 1 --> A + e( 19 - 19) = 67.33520 eV 1 --> A + e( 20 - 20) = 68.52603 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.46667, 0.89167, 0.14167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.11575 eV 1 --> A + e( 2 - 2) = 1.89577 eV 1 --> A + e( 3 - 3) = 4.87837 eV 1 --> A + e( 4 - 4) = 6.86450 eV 1 --> A + e( 5 - 5) = 22.21056 eV 1 --> A + e( 6 - 6) = 24.18290 eV 1 --> A + e( 7 - 7) = 26.49632 eV 1 --> A + e( 8 - 8) = 27.18871 eV 1 --> A + e( 9 - 9) = 32.26887 eV 1 --> A + e( 10 - 10) = 36.46461 eV 1 --> A + e( 11 - 11) = 41.34363 eV 1 --> A + e( 12 - 12) = 45.23320 eV 1 --> A + e( 13 - 13) = 53.97612 eV 1 --> A + e( 14 - 14) = 55.46407 eV 1 --> A + e( 15 - 15) = 58.39067 eV 1 --> A + e( 16 - 16) = 60.37193 eV 1 --> A + e( 17 - 17) = 62.92871 eV 1 --> A + e( 18 - 18) = 65.12695 eV 1 --> A + e( 19 - 19) = 66.98791 eV 1 --> A + e( 20 - 20) = 68.80573 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.45000, 0.90000, 0.15000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.10190 eV 1 --> A + e( 2 - 2) = 1.89473 eV 1 --> A + e( 3 - 3) = 4.79647 eV 1 --> A + e( 4 - 4) = 6.95643 eV 1 --> A + e( 5 - 5) = 21.87978 eV 1 --> A + e( 6 - 6) = 24.51090 eV 1 --> A + e( 7 - 7) = 26.34246 eV 1 --> A + e( 8 - 8) = 27.35046 eV 1 --> A + e( 9 - 9) = 32.24921 eV 1 --> A + e( 10 - 10) = 36.50335 eV 1 --> A + e( 11 - 11) = 41.20742 eV 1 --> A + e( 12 - 12) = 45.38214 eV 1 --> A + e( 13 - 13) = 53.99657 eV 1 --> A + e( 14 - 14) = 55.32547 eV 1 --> A + e( 15 - 15) = 58.54146 eV 1 --> A + e( 16 - 16) = 60.37304 eV 1 --> A + e( 17 - 17) = 62.90814 eV 1 --> A + e( 18 - 18) = 65.13672 eV 1 --> A + e( 19 - 19) = 66.60196 eV 1 --> A + e( 20 - 20) = 69.07399 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.43333, 0.90833, 0.15833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.08241 eV 1 --> A + e( 2 - 2) = 1.89292 eV 1 --> A + e( 3 - 3) = 4.69705 eV 1 --> A + e( 4 - 4) = 7.07106 eV 1 --> A + e( 5 - 5) = 21.53651 eV 1 --> A + e( 6 - 6) = 24.84102 eV 1 --> A + e( 7 - 7) = 26.20530 eV 1 --> A + e( 8 - 8) = 27.51497 eV 1 --> A + e( 9 - 9) = 32.22335 eV 1 --> A + e( 10 - 10) = 36.56241 eV 1 --> A + e( 11 - 11) = 41.03707 eV 1 --> A + e( 12 - 12) = 45.57245 eV 1 --> A + e( 13 - 13) = 54.02194 eV 1 --> A + e( 14 - 14) = 55.16075 eV 1 --> A + e( 15 - 15) = 58.72297 eV 1 --> A + e( 16 - 16) = 60.38275 eV 1 --> A + e( 17 - 17) = 62.86969 eV 1 --> A + e( 18 - 18) = 65.15227 eV 1 --> A + e( 19 - 19) = 66.22655 eV 1 --> A + e( 20 - 20) = 69.29255 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.41667, 0.91667, 0.16667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.05759 eV 1 --> A + e( 2 - 2) = 1.88921 eV 1 --> A + e( 3 - 3) = 4.58847 eV 1 --> A + e( 4 - 4) = 7.19876 eV 1 --> A + e( 5 - 5) = 21.19524 eV 1 --> A + e( 6 - 6) = 25.12919 eV 1 --> A + e( 7 - 7) = 26.11067 eV 1 --> A + e( 8 - 8) = 27.67829 eV 1 --> A + e( 9 - 9) = 32.19116 eV 1 --> A + e( 10 - 10) = 36.63789 eV 1 --> A + e( 11 - 11) = 40.84225 eV 1 --> A + e( 12 - 12) = 45.79137 eV 1 --> A + e( 13 - 13) = 54.04465 eV 1 --> A + e( 14 - 14) = 54.98906 eV 1 --> A + e( 15 - 15) = 58.90940 eV 1 --> A + e( 16 - 16) = 60.40958 eV 1 --> A + e( 17 - 17) = 62.80167 eV 1 --> A + e( 18 - 18) = 65.17307 eV 1 --> A + e( 19 - 19) = 65.88466 eV 1 --> A + e( 20 - 20) = 69.44672 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.40000, 0.92500, 0.17500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = -0.02768 eV 1 --> A + e( 2 - 2) = 1.88269 eV 1 --> A + e( 3 - 3) = 4.47794 eV 1 --> A + e( 4 - 4) = 7.33136 eV 1 --> A + e( 5 - 5) = 20.86485 eV 1 --> A + e( 6 - 6) = 25.30347 eV 1 --> A + e( 7 - 7) = 26.12228 eV 1 --> A + e( 8 - 8) = 27.84040 eV 1 --> A + e( 9 - 9) = 32.15382 eV 1 --> A + e( 10 - 10) = 36.73003 eV 1 --> A + e( 11 - 11) = 40.63262 eV 1 --> A + e( 12 - 12) = 46.02817 eV 1 --> A + e( 13 - 13) = 54.05028 eV 1 --> A + e( 14 - 14) = 54.83416 eV 1 --> A + e( 15 - 15) = 59.08044 eV 1 --> A + e( 16 - 16) = 60.46522 eV 1 --> A + e( 17 - 17) = 62.69384 eV 1 --> A + e( 18 - 18) = 65.20047 eV 1 --> A + e( 19 - 19) = 65.59234 eV 1 --> A + e( 20 - 20) = 69.53622 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.38333, 0.93333, 0.18333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.00710 eV 1 --> A + e( 2 - 2) = 1.87244 eV 1 --> A + e( 3 - 3) = 4.37132 eV 1 --> A + e( 4 - 4) = 7.46442 eV 1 --> A + e( 5 - 5) = 20.55151 eV 1 --> A + e( 6 - 6) = 25.31199 eV 1 --> A + e( 7 - 7) = 26.28534 eV 1 --> A + e( 8 - 8) = 28.00012 eV 1 --> A + e( 9 - 9) = 32.11358 eV 1 --> A + e( 10 - 10) = 36.83781 eV 1 --> A + e( 11 - 11) = 40.41681 eV 1 --> A + e( 12 - 12) = 46.27403 eV 1 --> A + e( 13 - 13) = 54.01388 eV 1 --> A + e( 14 - 14) = 54.72772 eV 1 --> A + e( 15 - 15) = 59.21624 eV 1 --> A + e( 16 - 16) = 60.56037 eV 1 --> A + e( 17 - 17) = 62.54274 eV 1 --> A + e( 18 - 18) = 65.23609 eV 1 --> A + e( 19 - 19) = 65.35860 eV 1 --> A + e( 20 - 20) = 69.57186 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.36667, 0.94167, 0.19167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.04617 eV 1 --> A + e( 2 - 2) = 1.85721 eV 1 --> A + e( 3 - 3) = 4.27335 eV 1 --> A + e( 4 - 4) = 7.59179 eV 1 --> A + e( 5 - 5) = 20.25896 eV 1 --> A + e( 6 - 6) = 25.21701 eV 1 --> A + e( 7 - 7) = 26.53162 eV 1 --> A + e( 8 - 8) = 28.16169 eV 1 --> A + e( 9 - 9) = 32.07265 eV 1 --> A + e( 10 - 10) = 36.96255 eV 1 --> A + e( 11 - 11) = 40.20040 eV 1 --> A + e( 12 - 12) = 46.52065 eV 1 --> A + e( 13 - 13) = 53.91560 eV 1 --> A + e( 14 - 14) = 54.69450 eV 1 --> A + e( 15 - 15) = 59.30640 eV 1 --> A + e( 16 - 16) = 60.69657 eV 1 --> A + e( 17 - 17) = 62.35402 eV 1 --> A + e( 18 - 18) = 65.17984 eV 1 --> A + e( 19 - 19) = 65.28295 eV 1 --> A + e( 20 - 20) = 69.56325 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.35000, 0.95000, 0.20000 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.08934 eV 1 --> A + e( 2 - 2) = 1.83621 eV 1 --> A + e( 3 - 3) = 4.18752 eV 1 --> A + e( 4 - 4) = 7.70821 eV 1 --> A + e( 5 - 5) = 19.99159 eV 1 --> A + e( 6 - 6) = 25.08239 eV 1 --> A + e( 7 - 7) = 26.79140 eV 1 --> A + e( 8 - 8) = 28.32111 eV 1 --> A + e( 9 - 9) = 32.03355 eV 1 --> A + e( 10 - 10) = 37.10030 eV 1 --> A + e( 11 - 11) = 39.99036 eV 1 --> A + e( 12 - 12) = 46.76066 eV 1 --> A + e( 13 - 13) = 53.76727 eV 1 --> A + e( 14 - 14) = 54.72678 eV 1 --> A + e( 15 - 15) = 59.35292 eV 1 --> A + e( 16 - 16) = 60.85594 eV 1 --> A + e( 17 - 17) = 62.14920 eV 1 --> A + e( 18 - 18) = 65.04563 eV 1 --> A + e( 19 - 19) = 65.34052 eV 1 --> A + e( 20 - 20) = 69.51756 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.33333, 0.95833, 0.20833 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.13573 eV 1 --> A + e( 2 - 2) = 1.80882 eV 1 --> A + e( 3 - 3) = 4.11681 eV 1 --> A + e( 4 - 4) = 7.80982 eV 1 --> A + e( 5 - 5) = 19.75305 eV 1 --> A + e( 6 - 6) = 24.93311 eV 1 --> A + e( 7 - 7) = 27.03383 eV 1 --> A + e( 8 - 8) = 28.47783 eV 1 --> A + e( 9 - 9) = 32.00070 eV 1 --> A + e( 10 - 10) = 37.24844 eV 1 --> A + e( 11 - 11) = 39.79274 eV 1 --> A + e( 12 - 12) = 46.98663 eV 1 --> A + e( 13 - 13) = 53.59622 eV 1 --> A + e( 14 - 14) = 54.80054 eV 1 --> A + e( 15 - 15) = 59.36591 eV 1 --> A + e( 16 - 16) = 60.99539 eV 1 --> A + e( 17 - 17) = 61.97235 eV 1 --> A + e( 18 - 18) = 64.93764 eV 1 --> A + e( 19 - 19) = 65.40937 eV 1 --> A + e( 20 - 20) = 69.44009 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.31667, 0.96667, 0.21667 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.18440 eV 1 --> A + e( 2 - 2) = 1.77518 eV 1 --> A + e( 3 - 3) = 4.06376 eV 1 --> A + e( 4 - 4) = 7.89363 eV 1 --> A + e( 5 - 5) = 19.54705 eV 1 --> A + e( 6 - 6) = 24.77867 eV 1 --> A + e( 7 - 7) = 27.24872 eV 1 --> A + e( 8 - 8) = 28.62867 eV 1 --> A + e( 9 - 9) = 31.98056 eV 1 --> A + e( 10 - 10) = 37.40150 eV 1 --> A + e( 11 - 11) = 39.61611 eV 1 --> A + e( 12 - 12) = 47.19119 eV 1 --> A + e( 13 - 13) = 53.42421 eV 1 --> A + e( 14 - 14) = 54.89892 eV 1 --> A + e( 15 - 15) = 59.35687 eV 1 --> A + e( 16 - 16) = 61.03738 eV 1 --> A + e( 17 - 17) = 61.90110 eV 1 --> A + e( 18 - 18) = 64.84237 eV 1 --> A + e( 19 - 19) = 65.48689 eV 1 --> A + e( 20 - 20) = 69.33408 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.30000, 0.97500, 0.22500 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.23400 eV 1 --> A + e( 2 - 2) = 1.73609 eV 1 --> A + e( 3 - 3) = 4.02925 eV 1 --> A + e( 4 - 4) = 7.95574 eV 1 --> A + e( 5 - 5) = 19.37602 eV 1 --> A + e( 6 - 6) = 24.62261 eV 1 --> A + e( 7 - 7) = 27.42925 eV 1 --> A + e( 8 - 8) = 28.76635 eV 1 --> A + e( 9 - 9) = 31.97658 eV 1 --> A + e( 10 - 10) = 37.54711 eV 1 --> A + e( 11 - 11) = 39.47119 eV 1 --> A + e( 12 - 12) = 47.36576 eV 1 --> A + e( 13 - 13) = 53.26497 eV 1 --> A + e( 14 - 14) = 55.01089 eV 1 --> A + e( 15 - 15) = 59.33489 eV 1 --> A + e( 16 - 16) = 60.93919 eV 1 --> A + e( 17 - 17) = 61.97651 eV 1 --> A + e( 18 - 18) = 64.74766 eV 1 --> A + e( 19 - 19) = 65.56666 eV 1 --> A + e( 20 - 20) = 69.19800 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.28333, 0.98333, 0.23333 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.28273 eV 1 --> A + e( 2 - 2) = 1.69371 eV 1 --> A + e( 3 - 3) = 4.01391 eV 1 --> A + e( 4 - 4) = 7.99382 eV 1 --> A + e( 5 - 5) = 19.24326 eV 1 --> A + e( 6 - 6) = 24.46773 eV 1 --> A + e( 7 - 7) = 27.57608 eV 1 --> A + e( 8 - 8) = 28.88252 eV 1 --> A + e( 9 - 9) = 31.99718 eV 1 --> A + e( 10 - 10) = 37.66994 eV 1 --> A + e( 11 - 11) = 39.37661 eV 1 --> A + e( 12 - 12) = 47.50262 eV 1 --> A + e( 13 - 13) = 53.13007 eV 1 --> A + e( 14 - 14) = 55.12971 eV 1 --> A + e( 15 - 15) = 59.30700 eV 1 --> A + e( 16 - 16) = 60.76527 eV 1 --> A + e( 17 - 17) = 62.13151 eV 1 --> A + e( 18 - 18) = 64.64846 eV 1 --> A + e( 19 - 19) = 65.63998 eV 1 --> A + e( 20 - 20) = 69.03638 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.26667, 0.99167, 0.24167 ) + + Band symmetry, C_1 (1) point group: + + e( 1 - 1) = 0.32811 eV 1 --> A + e( 2 - 2) = 1.65129 eV 1 --> A + e( 3 - 3) = 4.01767 eV 1 --> A + e( 4 - 4) = 8.00556 eV 1 --> A + e( 5 - 5) = 19.15083 eV 1 --> A + e( 6 - 6) = 24.31575 eV 1 --> A + e( 7 - 7) = 27.69044 eV 1 --> A + e( 8 - 8) = 28.96865 eV 1 --> A + e( 9 - 9) = 32.04754 eV 1 --> A + e( 10 - 10) = 37.74583 eV 1 --> A + e( 11 - 11) = 39.35544 eV 1 --> A + e( 12 - 12) = 47.59342 eV 1 --> A + e( 13 - 13) = 53.02942 eV 1 --> A + e( 14 - 14) = 55.24915 eV 1 --> A + e( 15 - 15) = 59.27902 eV 1 --> A + e( 16 - 16) = 60.57846 eV 1 --> A + e( 17 - 17) = 62.29651 eV 1 --> A + e( 18 - 18) = 64.54474 eV 1 --> A + e( 19 - 19) = 65.69626 eV 1 --> A + e( 20 - 20) = 68.85998 eV 1 --> A + + ************************************************************************** + + ************************************************************************** + + xk=( 0.25000, 1.00000, 0.25000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.24167, 1.00000, 0.24167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.23333, 1.00000, 0.23333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.22500, 1.00000, 0.22500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.21667, 1.00000, 0.21667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20833, 1.00000, 0.20833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.20000, 1.00000, 0.20000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.19167, 1.00000, 0.19167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.18333, 1.00000, 0.18333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.17500, 1.00000, 0.17500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.16667, 1.00000, 0.16667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15833, 1.00000, 0.15833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.15000, 1.00000, 0.15000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.14167, 1.00000, 0.14167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.13333, 1.00000, 0.13333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.12500, 1.00000, 0.12500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.11667, 1.00000, 0.11667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10833, 1.00000, 0.10833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.10000, 1.00000, 0.10000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.09167, 1.00000, 0.09167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.08333, 1.00000, 0.08333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.07500, 1.00000, 0.07500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.06667, 1.00000, 0.06667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05833, 1.00000, 0.05833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.05000, 1.00000, 0.05000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.04167, 1.00000, 0.04167 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.03333, 1.00000, 0.03333 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.02500, 1.00000, 0.02500 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.01667, 1.00000, 0.01667 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00833, 1.00000, 0.00833 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + ************************************************************************** + + xk=( 0.00000, 1.00000, 0.00000 ) + + zone border point and non-symmorphic group + symmetry decomposition not available + + ************************************************************************** + + BANDS : 2.53s CPU 3.48s WALL + + + This run was terminated on: 12: 7:17 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/bands/uc/scf/diamond.save/C.upf b/1_data_prepare/data/bands/uc/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/bands/uc/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 0.3100 +0.3200 0.3300 0.3400 0.3500 0.3600 0.3700 0.3800 0.3900 +0.4000 0.4100 0.4200 0.4300 0.4400 0.4500 0.4600 0.4700 +0.4800 0.4900 0.5000 0.5100 0.5200 0.5300 0.5400 0.5500 +0.5600 0.5700 0.5800 0.5900 0.6000 0.6100 0.6200 0.6300 +0.6400 0.6500 0.6600 0.6700 0.6800 0.6900 0.7000 0.7100 +0.7200 0.7300 0.7400 0.7500 0.7600 0.7700 0.7800 0.7900 +0.8000 0.8100 0.8200 0.8300 0.8400 0.8500 0.8600 0.8700 +0.8800 0.8900 0.9000 0.9100 0.9200 0.9300 0.9400 0.9500 +0.9600 0.9700 0.9800 0.9900 1.0000 1.0100 1.0200 1.0300 +1.0400 1.0500 1.0600 1.0700 1.0800 1.0900 1.1000 1.1100 +1.1200 1.1300 1.1400 1.1500 1.1600 1.1700 1.1800 1.1900 +1.2000 1.2100 1.2200 1.2300 1.2400 1.2500 1.2600 1.2700 +1.2800 1.2900 1.3000 1.3100 1.3200 1.3300 1.3400 1.3500 +1.3600 1.3700 1.3800 1.3900 1.4000 1.4100 1.4200 1.4300 +1.4400 1.4500 1.4600 1.4700 1.4800 1.4900 1.5000 1.5100 +1.5200 1.5300 1.5400 1.5500 1.5600 1.5700 1.5800 1.5900 +1.6000 1.6100 1.6200 1.6300 1.6400 1.6500 1.6600 1.6700 +1.6800 1.6900 1.7000 1.7100 1.7200 1.7300 1.7400 1.7500 +1.7600 1.7700 1.7800 1.7900 1.8000 1.8100 1.8200 1.8300 +1.8400 1.8500 1.8600 1.8700 1.8800 1.8900 1.9000 1.9100 +1.9200 1.9300 1.9400 1.9500 1.9600 1.9700 1.9800 1.9900 +2.0000 2.0100 2.0200 2.0300 2.0400 2.0500 2.0600 2.0700 +2.0800 2.0900 2.1000 2.1100 2.1200 2.1300 2.1400 2.1500 +2.1600 2.1700 2.1800 2.1900 2.2000 2.2100 2.2200 2.2300 +2.2400 2.2500 2.2600 2.2700 2.2800 2.2900 2.3000 2.3100 +2.3200 2.3300 2.3400 2.3500 2.3600 2.3700 2.3800 2.3900 +2.4000 2.4100 2.4200 2.4300 2.4400 2.4500 2.4600 2.4700 +2.4800 2.4900 2.5000 2.5100 2.5200 2.5300 2.5400 2.5500 +2.5600 2.5700 2.5800 2.5900 2.6000 2.6100 2.6200 2.6300 +2.6400 2.6500 2.6600 2.6700 2.6800 2.6900 2.7000 2.7100 +2.7200 2.7300 2.7400 2.7500 2.7600 2.7700 2.7800 2.7900 +2.8000 2.8100 2.8200 2.8300 2.8400 2.8500 2.8600 2.8700 +2.8800 2.8900 2.9000 2.9100 2.9200 2.9300 2.9400 2.9500 +2.9600 2.9700 2.9800 2.9900 3.0000 3.0100 3.0200 3.0300 +3.0400 3.0500 3.0600 3.0700 3.0800 3.0900 3.1000 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mode 100644 index 0000000000000000000000000000000000000000..fab1f9426251750f86b99c8d5d04db31d084ab69 --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/hpro_uc.log @@ -0,0 +1,59 @@ + +============================================================================== +Program HPRO +Author: Xiaoxun Gong (xiaoxun.gong@gmail.com) +============================================================================== + +Structure information: +Primitive lattice vectors (angstrom): +a = ( 0.0000000 1.7835000 1.7835000) +b = ( 1.7835000 0.0000000 1.7835000) +c = ( 1.7835000 1.7835000 0.0000000) +Atomic species and numbers in unit cell: C: 2. + +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: ( 24 24 24) + +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 148 blocks + 10%|████ | 15/148 [00:01<00:09, 14.19it/s] + 20%|████████ | 30/148 [00:02<00:08, 13.22it/s] + 30%|████████████▏ | 45/148 [00:03<00:08, 12.83it/s] + 41%|████████████████▏ | 60/148 [00:05<00:08, 10.94it/s] + 51%|████████████████████▎ | 75/148 [00:06<00:06, 11.91it/s] + 61%|████████████████████████▎ | 90/148 [00:07<00:05, 11.18it/s] + 71%|████████████████████████████▍ | 105/148 [00:09<00:03, 10.97it/s] + 81%|████████████████████████████████▍ | 120/148 [00:10<00:02, 11.11it/s] + 91%|████████████████████████████████████▍ | 135/148 [00:12<00:01, 9.45it/s] +100%|████████████████████████████████████████| 148/148 [00:13<00:00, 10.90it/s] +Done, elapsed time: 13.6s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:00:15 + diff --git a/1_data_prepare/data/bands/uc/scf/pw.in b/1_data_prepare/data/bands/uc/scf/pw.in new file mode 100644 index 0000000000000000000000000000000000000000..362cc38b69ef17929dda869e2c6d9e274a8ea888 --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/pw.in @@ -0,0 +1,33 @@ +&CONTROL + calculation = 'scf' + prefix = 'diamond' + pseudo_dir = '../../../../../pseudos' + outdir = './' +/ + +&SYSTEM + ibrav = 0 + A = 2.522249888492415 + ecutwfc = 60.0 + nat = 2 + ntyp = 1 +/ + +&ELECTRONS + conv_thr = 1e-10 +/ + +CELL_PARAMETERS alat + 0.00000000 0.70710678 0.70710678 + 0.70710678 0.00000000 0.70710678 + 0.70710678 0.70710678 0.00000000 + +ATOMIC_SPECIES + C 12.011 C.upf + +ATOMIC_POSITIONS crystal + C 0.000000000000 0.000000000000 0.000000000000 + C 0.250000000000 0.250000000000 0.250000000000 + +K_POINTS automatic +6 6 6 0 0 0 diff --git a/1_data_prepare/data/bands/uc/scf/pw.out b/1_data_prepare/data/bands/uc/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..a7e41310eeddd54f05cf36794d6c26fc6d9ea825 --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/pw.out @@ -0,0 +1,325 @@ + + Program PWSCF v.7.2 starts on 1Mar2026 at 12: 6:51 + + 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 + 12816 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 + Message from routine setup: + using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead + + 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 47 47 15 613 613 117 + Max 48 48 16 615 615 121 + Sum 379 379 121 4909 4909 941 + + Using Slab Decomposition + + + + bravais-lattice index = 0 + lattice parameter (alat) = 6.7407 a.u. + unit-cell volume = 76.5678 (a.u.)^3 + number of atoms/cell = 2 + number of atomic types = 1 + number of electrons = 8.00 + number of Kohn-Sham states= 4 + 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)= 6.740653 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 0.500000 0.500000 ) + a(2) = ( 0.500000 0.000000 0.500000 ) + a(3) = ( 0.500000 0.500000 0.000000 ) + + reciprocal axes: (cart. coord. in units 2 pi/alat) + b(1) = ( -1.000000 1.000000 1.000000 ) + b(2) = ( 1.000000 -1.000000 1.000000 ) + b(3) = ( 1.000000 1.000000 -1.000000 ) + + + 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) + + 48 Sym. Ops., with inversion, found (24 have fractional translation) + + + + Cartesian axes + + site n. atom positions (alat units) + 1 C tau( 1) = ( 0.0000000 0.0000000 0.0000000 ) + 2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 ) + + number of k points= 16 + cart. coord. in units 2pi/alat + k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 + k( 2) = ( 0.1666667 0.1666667 -0.1666667), wk = 0.0740741 + k( 3) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 + k( 4) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.0370370 + k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0555556 + k( 6) = ( 0.5000000 0.1666667 -0.1666667), wk = 0.2222222 + k( 7) = ( -0.3333333 -0.6666667 0.6666667), wk = 0.2222222 + k( 8) = ( -0.1666667 -0.5000000 0.5000000), wk = 0.2222222 + k( 9) = ( 0.0000000 -0.3333333 0.3333333), wk = 0.1111111 + k( 10) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0555556 + k( 11) = ( -0.1666667 -0.8333333 0.8333333), wk = 0.2222222 + k( 12) = ( -0.0000000 -0.6666667 0.6666667), wk = 0.1111111 + k( 13) = ( -1.0000000 0.0000000 0.0000000), wk = 0.0277778 + k( 14) = ( -0.3333333 -0.6666667 1.0000000), wk = 0.2222222 + k( 15) = ( -0.1666667 -0.5000000 0.8333333), wk = 0.2222222 + k( 16) = ( -1.0000000 0.3333333 0.0000000), wk = 0.1111111 + + Dense grid: 4909 G-vectors FFT dimensions: ( 24, 24, 24) + + Estimated max dynamical RAM per process > 0.85 MB + + Estimated total dynamical RAM > 6.78 MB + + Initial potential from superposition of free atoms + + starting charge 7.9999, renormalised to 8.0000 + Starting wfcs are 8 randomized atomic wfcs + + total cpu time spent up to now is 0.1 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 0.1 secs + + total energy = -24.06034765 Ry + estimated scf accuracy < 0.10742202 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.34E-03, avg # of iterations = 1.4 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06654751 Ry + estimated scf accuracy < 0.00376663 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.71E-05, avg # of iterations = 2.8 + + total cpu time spent up to now is 0.1 secs + + total energy = -24.06800780 Ry + estimated scf accuracy < 0.00008310 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.04E-06, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809298 Ry + estimated scf accuracy < 0.00001239 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.55E-07, avg # of iterations = 2.6 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809607 Ry + estimated scf accuracy < 0.00000084 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.04E-08, avg # of iterations = 2.9 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809633 Ry + estimated scf accuracy < 0.00000001 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.64E-10, avg # of iterations = 4.8 + + total cpu time spent up to now is 0.2 secs + + total energy = -24.06809635 Ry + estimated scf accuracy < 1.4E-09 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.69E-11, avg # of iterations = 2.8 + + total cpu time spent up to now is 0.3 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 609 PWs) bands (ev): + + -8.1313 13.3646 13.3646 13.3646 + + k = 0.1667 0.1667-0.1667 ( 585 PWs) bands (ev): + + -7.3648 9.6104 12.3476 12.3476 + + k = 0.3333 0.3333-0.3333 ( 601 PWs) bands (ev): + + -5.1170 3.9807 11.0428 11.0428 + + k =-0.5000-0.5000 0.5000 ( 610 PWs) bands (ev): + + -2.3577 -0.0282 10.5579 10.5579 + + k = 0.3333 0.0000 0.0000 ( 584 PWs) bands (ev): + + -7.1100 10.7962 10.7962 11.1283 + + k = 0.5000 0.1667-0.1667 ( 606 PWs) bands (ev): + + -5.3541 6.1308 9.5240 9.9338 + + k =-0.3333-0.6667 0.6667 ( 606 PWs) bands (ev): + + -2.3798 1.3351 8.3686 9.3892 + + k =-0.1667-0.5000 0.5000 ( 596 PWs) bands (ev): + + -3.4459 2.8138 7.6831 10.4002 + + k = 0.0000-0.3333 0.3333 ( 596 PWs) bands (ev): + + -6.1031 7.6608 8.5527 11.9909 + + k = 0.6667 0.0000 0.0000 ( 612 PWs) bands (ev): + + -4.1120 6.1718 8.0418 8.0418 + + k =-0.1667-0.8333 0.8333 ( 603 PWs) bands (ev): + + -1.5297 3.1272 5.7038 7.7135 + + k =-0.0000-0.6667 0.6667 ( 606 PWs) bands (ev): + + -0.7103 2.4097 3.9790 8.6687 + + k =-1.0000 0.0000 0.0000 ( 620 PWs) bands (ev): + + 0.5808 0.5808 7.0497 7.0497 + + k =-0.3333-0.6667 1.0000 ( 598 PWs) bands (ev): + + -3.1761 4.6571 6.0438 8.5551 + + k =-0.1667-0.5000 0.8333 ( 608 PWs) bands (ev): + + -0.5802 1.6326 5.5312 7.4307 + + k =-1.0000 0.3333 0.0000 ( 600 PWs) bands (ev): + + 1.1242 1.1242 5.5460 5.5460 + + highest occupied level (ev): 13.3646 + +! total energy = -24.06809635 Ry + estimated scf accuracy < 8.9E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 8.25150148 Ry + hartree contribution = 1.93107681 Ry + xc contribution = -8.67785028 Ry + ewald contribution = -25.57282436 Ry + + convergence has been achieved in 8 iterations + + Writing all to output data dir ./diamond.save/ + + init_run : 0.02s CPU 0.03s WALL ( 1 calls) + electrons : 0.15s CPU 0.22s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.01s CPU 0.01s WALL ( 1 calls) + potinit : 0.00s CPU 0.00s WALL ( 1 calls) + hinit0 : 0.01s CPU 0.01s WALL ( 1 calls) + + Called by electrons: + c_bands : 0.13s CPU 0.18s WALL ( 8 calls) + sum_band : 0.02s CPU 0.02s WALL ( 8 calls) + v_of_rho : 0.01s CPU 0.01s WALL ( 9 calls) + mix_rho : 0.00s CPU 0.00s WALL ( 8 calls) + + Called by c_bands: + init_us_2 : 0.00s CPU 0.00s WALL ( 272 calls) + init_us_2:cp : 0.00s CPU 0.00s WALL ( 272 calls) + cegterg : 0.12s CPU 0.17s WALL ( 128 calls) + + Called by *egterg: + cdiaghg : 0.01s CPU 0.01s WALL ( 513 calls) + h_psi : 0.10s CPU 0.14s WALL ( 529 calls) + g_psi : 0.00s CPU 0.00s WALL ( 385 calls) + + Called by h_psi: + h_psi:calbec : 0.01s CPU 0.01s WALL ( 529 calls) + vloc_psi : 0.08s CPU 0.12s WALL ( 529 calls) + add_vuspsi : 0.00s CPU 0.00s WALL ( 529 calls) + + General routines + calbec : 0.01s CPU 0.01s WALL ( 529 calls) + fft : 0.01s CPU 0.01s WALL ( 90 calls) + ffts : 0.00s CPU 0.00s WALL ( 8 calls) + fftw : 0.08s CPU 0.13s WALL ( 4062 calls) + + Parallel routines + + PWSCF : 0.19s CPU 0.28s WALL + + + This run was terminated on: 12: 6:51 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/bands/uc/scf/pw2bgw.in b/1_data_prepare/data/bands/uc/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/bands/uc/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/bands/uc/scf/pw2bgw.out b/1_data_prepare/data/bands/uc/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..75a5fb239eedd9484e1a8a73e5ac3a91c692a877 --- /dev/null +++ b/1_data_prepare/data/bands/uc/scf/pw2bgw.out @@ -0,0 +1,73 @@ + + Program PW2BGW v.7.2 starts on 28Feb2026 at 19:44:54 + + 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 + 10248 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 47 47 15 613 613 117 + Max 48 48 16 615 615 121 + Sum 379 379 121 4909 4909 941 + + Using Slab Decomposition + + Reading collected, re-writing distributed wavefunctions + + NLCC is present + + call write_vscg +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. +WARNING: Inversion symmetry is present only with a fractional translation. +Apply the translation so inversion is about the origin, to be able to use the real version. + done write_vscg + + + write_vscg : 0.00s CPU 0.00s WALL ( 1 calls) + + PW2BGW : 0.03s CPU 0.04s WALL + + + This run was terminated on: 19:44:54 28Feb2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..a7f53cd83a30dcdfab352c1c985c0ba1804974ec --- /dev/null +++ b/1_data_prepare/data/disp-09/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +-7.591326609645587288e-03 9.105117078070713577e-01 1.774515852150066353e+00 2.693564585932335831e+00 1.766368653577780723e+00 2.687628161398889048e+00 3.567052434711210918e+00 4.464978496463895219e+00 1.202956317147004439e-03 8.805035785187160791e-01 1.786823138973614666e+00 2.676406744627643164e+00 1.804107478090479333e+00 2.684965707788374178e+00 3.557350763115311398e+00 4.441162602288453165e+00 +1.503937865042100129e-03 9.012542378027754708e-01 1.788419190568619310e+00 2.687044399484172619e+00 1.353872373446579798e-02 8.758057228522907467e-01 1.783969804795417113e+00 2.664573794000234752e+00 1.788644387195821750e+00 2.659908856589473736e+00 3.559515132353287203e+00 4.470542968972857523e+00 1.801053407267029893e+00 2.681703757776711328e+00 3.573860512309523951e+00 4.446917412021823779e+00 +3.417559758770626760e-03 8.859809628725487940e-01 -1.320233206037839738e-02 8.870582429111270040e-01 1.782354600407944245e+00 2.669256248059801884e+00 1.778999344143312733e+00 2.673826203437427829e+00 1.790616147633214084e+00 2.688026766496798281e+00 1.799011518603789161e+00 2.675925183098474047e+00 3.564510356228712151e+00 4.472436312707021244e+00 3.577584242573889295e+00 4.438357675374979827e+00 diff --git a/1_data_prepare/data/disp-09/reconstruction/calc.py b/1_data_prepare/data/disp-09/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/reconstruction/hpro.log b/1_data_prepare/data/disp-09/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..5f1e07c6429b64853656d7bb107669842409695f --- /dev/null +++ b/1_data_prepare/data/disp-09/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 [00:18<02:45, 6.45it/s] + 20%|████████ | 238/1184 [00:31<02:02, 7.74it/s] + 30%|████████████ | 357/1184 [00:47<01:48, 7.61it/s] + 40%|████████████████ | 476/1184 [01:03<01:34, 7.53it/s] + 50%|████████████████████ | 595/1184 [01:20<01:19, 7.42it/s] + 60%|████████████████████████ | 714/1184 [01:35<01:02, 7.51it/s] + 70%|████████████████████████████▏ | 833/1184 [01:57<00:53, 6.62it/s] + 80%|████████████████████████████████▏ | 952/1184 [02:15<00:34, 6.71it/s] + 90%|████████████████████████████████████▏ | 1071/1184 [02:29<00:15, 7.09it/s] +100%|████████████████████████████████████████| 1184/1184 [02:45<00:00, 7.15it/s] +Done, elapsed time: 165.6s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:49 + diff --git a/1_data_prepare/data/disp-09/scf/diamond.xml b/1_data_prepare/data/disp-09/scf/diamond.xml new file mode 100644 index 0000000000000000000000000000000000000000..ba656182a6feba681e60d52a99809ea66f8847dc --- /dev/null +++ b/1_data_prepare/data/disp-09/scf/diamond.xml @@ -0,0 +1,1371 @@ + + + + + QEXSD_23.03.10 + XML file generated by PWSCF + This run was terminated on: 13: 4:24 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 + + + + + -1.434552819993609E-02 2.842030670436452E-03 6.458251951920654E-03 + 1.720617759236172E+00 1.703123676339258E+00 1.674261369724949E+00 + 1.009400203612183E+01 1.012027553792363E+01 1.345635735868358E+01 + 5.090099361124117E+00 5.077777994468370E+00 1.676297133955278E+00 + 3.337952986924141E+00 2.558447990857696E-02 3.368162048244649E+00 + 5.078881144608028E+00 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8.852999999998445E-03 + 9.860992431640625E-03 + + + 4.373000000001070E-03 + 4.367828369140625E-03 + + + + diff --git a/1_data_prepare/data/disp-09/scf/pw.in b/1_data_prepare/data/disp-09/scf/pw.in new file mode 100644 index 0000000000000000000000000000000000000000..fb24d3885a89b3f15382284dac676213f25946d6 --- /dev/null +++ b/1_data_prepare/data/disp-09/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 0.001753970317 -0.000795865534 -0.001332344899 + C 0.122893677240 0.125488987027 0.129770813475 + C 1.000098262736 0.996200494744 0.501280821008 + C 0.123428379174 0.125256298000 0.629878153264 + C 0.004138585728 0.495540304530 -0.000343036599 + C 0.120189768722 0.628129897600 0.125340291108 + C -0.000572369747 0.499310621859 0.500704078729 + C 0.122430824437 0.627170018050 0.624576126981 + C 0.501549983292 0.000445012161 -0.000107766207 + C 0.626216995715 0.127364940988 0.119482151550 + C 0.500659309542 0.003689308276 0.497242326184 + C 0.626585563542 0.123603722921 0.626720568176 + C 0.499222916693 0.500079118214 0.005698139775 + C 0.626461223095 0.627375703054 0.125348073091 + C 0.503797868527 0.499169399448 0.498125460489 + C 0.622948204087 0.621334856810 0.623734558703 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-09/scf/pw.out b/1_data_prepare/data/disp-09/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..d653f4c89d80c11f44a032bcbb572eeadb4c9c4c --- /dev/null +++ b/1_data_prepare/data/disp-09/scf/pw.out @@ -0,0 +1,520 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 4:13 + + 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 + 10637 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) = ( -0.0030097 0.0005963 0.0013550 ) + 2 C tau( 2) = ( 0.3609919 0.3573215 0.3512661 ) + 3 C tau( 3) = ( 2.1177584 2.1232707 2.8231928 ) + 4 C tau( 4) = ( 1.0679214 1.0653363 0.3516932 ) + 5 C tau( 5) = ( 0.7003147 0.0053677 0.7066527 ) + 6 C tau( 6) = ( 1.0655678 0.3472319 1.0582838 ) + 7 C tau( 7) = ( 1.4142343 0.7072930 0.7053224 ) + 8 C tau( 8) = ( 1.7702364 1.0564274 1.0600957 ) + 9 C tau( 9) = ( 0.0004769 0.7091464 0.7099281 ) + 10 C tau( 10) = ( 0.3490945 1.0545778 1.0657258 ) + 11 C tau( 11) = ( 0.7084243 1.4112460 0.7132567 ) + 12 C tau( 12) = ( 1.0611188 1.7724425 1.0609279 ) + 13 C tau( 13) = ( 0.7152771 0.7140662 1.4132265 ) + 14 C tau( 14) = ( 1.0645122 1.0632189 1.7731932 ) + 15 C tau( 15) = ( 1.4103879 1.4169336 1.4184099 ) + 16 C tau( 16) = ( 1.7607941 1.7630757 1.7596820 ) + + 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 = -192.47122865 Ry + estimated scf accuracy < 0.86179956 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 = -192.52185531 Ry + estimated scf accuracy < 0.02999082 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 = -192.53369348 Ry + estimated scf accuracy < 0.00067155 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 = -192.53441353 Ry + estimated scf accuracy < 0.00008565 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 = -192.53443435 Ry + estimated scf accuracy < 0.00000640 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.00E-08, avg # of iterations = 4.2 + + total cpu time spent up to now is 6.0 secs + + total energy = -192.53443736 Ry + estimated scf accuracy < 0.00000077 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.20E-09, avg # of iterations = 3.9 + + total cpu time spent up to now is 6.9 secs + + total energy = -192.53443755 Ry + estimated scf accuracy < 0.00000005 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 7.39E-11, avg # of iterations = 4.9 + + total cpu time spent up to now is 7.9 secs + + total energy = -192.53443756 Ry + estimated scf accuracy < 0.00000002 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.41E-11, avg # of iterations = 2.4 + + total cpu time spent up to now is 8.7 secs + + total energy = -192.53443756 Ry + estimated scf accuracy < 2.2E-10 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.46E-13, avg # of iterations = 5.9 + + total cpu time spent up to now is 10.0 secs + + total energy = -192.53443756 Ry + estimated scf accuracy < 2.4E-10 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.46E-13, avg # of iterations = 2.9 + + total cpu time spent up to now is 10.8 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1359 -2.4317 -2.3899 -2.3366 -2.3045 -0.1052 -0.0924 -0.0385 + 0.0443 0.4512 0.5586 0.5669 0.6209 0.6625 0.6991 6.9851 + 6.9930 7.0475 7.0617 7.0871 7.1031 10.3799 10.3991 10.5002 + 10.5296 10.5983 10.6622 10.6750 10.7024 13.2641 13.3322 13.5519 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3700 -5.1230 -2.4451 -2.3903 -2.3409 -1.5866 -1.5345 -1.4604 + 1.2681 1.3328 1.4093 3.0645 3.1295 3.2039 3.9695 5.6256 + 5.6863 5.7452 7.6720 7.7223 7.7487 8.2628 8.3580 8.4243 + 9.3168 9.4091 9.4299 9.6754 10.9471 11.1569 12.2671 12.4765 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1159 -4.1280 -3.5023 -3.4930 -3.4114 -3.3809 1.0202 1.1058 + 1.1333 1.2027 2.7372 2.7956 2.8288 2.9010 5.4878 5.5228 + 5.5648 5.5988 6.1751 7.6040 7.6591 7.6837 7.7657 7.9879 + 8.1043 10.2418 10.3271 10.4098 10.5118 10.8357 10.8613 11.1705 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1100 -5.4057 -5.3141 -3.2219 -3.1365 -0.7132 -0.6497 -0.5370 + 1.6107 1.7201 2.3790 3.9554 4.6433 4.7580 5.4089 5.5206 + 6.0155 6.0620 6.0714 6.1644 7.4055 7.4956 7.6234 8.4197 + 8.5024 8.6205 8.7214 9.4950 9.6333 9.8897 9.9781 12.0810 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.3706 -5.1209 -2.4343 -2.3842 -2.3509 -1.5881 -1.5163 -1.4917 + 1.2731 1.3315 1.4002 3.0725 3.1469 3.1953 3.9720 5.6414 + 5.6913 5.7304 7.6548 7.7207 7.7533 8.2898 8.3595 8.4056 + 9.3391 9.4129 9.4489 9.6104 10.9382 11.1556 12.2814 12.4760 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3702 -5.1230 -2.4418 -2.3751 -2.3400 -1.5851 -1.5128 -1.4711 + 1.2570 1.2996 1.3553 3.0234 3.0968 3.1470 4.0300 5.7332 + 5.7814 5.8088 7.6392 7.6556 7.7138 8.3982 8.4568 8.4920 + 9.2873 9.3096 9.3842 9.7157 10.9631 11.0417 12.2981 12.3524 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.3700 -5.1227 -2.4568 -2.3805 -2.3488 -1.5968 -1.5063 -1.4771 + 1.2971 1.3228 1.4164 3.0853 3.1542 3.2100 3.9513 5.5977 + 5.6688 5.6940 7.6791 7.7396 7.7643 8.2486 8.3235 8.3796 + 9.3467 9.4478 9.4521 9.6330 10.9795 11.1356 12.3081 12.4862 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1155 -4.1280 -3.5230 -3.4710 -3.4521 -3.3425 1.0478 1.1105 + 1.1350 1.1776 2.7273 2.7790 2.8281 2.9223 5.4853 5.5216 + 5.5609 5.5948 6.1729 7.5739 7.6440 7.6971 7.7845 8.0259 + 8.0840 10.2940 10.3338 10.4240 10.4782 10.7656 10.8939 11.1800 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1156 -4.1276 -3.5181 -3.4846 -3.4167 -3.3704 1.0368 1.1124 + 1.1509 1.1751 2.7317 2.7840 2.8405 2.8982 5.4819 5.5080 + 5.5703 5.5967 6.1714 7.5814 7.6402 7.7093 7.7604 8.0463 + 8.0718 10.3244 10.3561 10.4077 10.4646 10.7839 10.8441 11.1982 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.1155 -5.4050 -5.3045 -3.2141 -3.1457 -0.7379 -0.5959 -0.5386 + 1.5684 1.6158 2.4412 3.9867 4.5624 4.6549 5.5374 5.6062 + 6.0061 6.0483 6.1004 6.2369 7.3836 7.4182 7.7281 8.5275 + 8.5672 8.6095 8.6637 9.3901 9.5676 9.9111 10.0493 11.9344 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1136 -5.3716 -5.3427 -3.2068 -3.1569 -0.7383 -0.6198 -0.5330 + 1.6141 1.7144 2.3663 3.9588 4.6667 4.7381 5.4527 5.4879 + 5.9643 6.0402 6.1287 6.1937 7.3715 7.4975 7.6311 8.4635 + 8.4858 8.5957 8.7094 9.5356 9.6063 9.9111 9.9472 12.0877 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1127 -5.3714 -5.3449 -3.2101 -3.1455 -0.7361 -0.5801 -0.5539 + 1.5753 1.6106 2.4453 3.9825 4.5549 4.6566 5.5487 5.5788 + 6.0078 6.0529 6.1352 6.1968 7.3712 7.4210 7.7274 8.5021 + 8.5813 8.6240 8.6803 9.4519 9.5251 9.9160 10.0476 11.9243 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1137 -5.3894 -5.3241 -3.2024 -3.1604 -0.7519 -0.6028 -0.5305 + 1.5800 1.7131 2.3841 3.9693 4.6427 4.7072 5.4794 5.5163 + 5.9525 6.0435 6.1248 6.2206 7.3504 7.4874 7.6618 8.4650 + 8.5142 8.6219 8.6910 9.4738 9.6123 9.9370 9.9620 12.0452 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.1123 -5.3858 -5.3307 -3.2086 -3.1489 -0.7347 -0.6074 -0.5326 + 1.5946 1.6284 2.4237 3.9747 4.5998 4.6645 5.4910 5.5788 + 5.9841 6.0679 6.1129 6.2158 7.3916 7.4220 7.6907 8.5162 + 8.5457 8.6317 8.6699 9.4847 9.5504 9.8752 10.0501 11.9685 + + highest occupied level (ev): 13.5519 + +! total energy = -192.53443756 Ry + estimated scf accuracy < 2.4E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.98149122 Ry + hartree contribution = 15.46237481 Ry + xc contribution = -69.42425864 Ry + ewald contribution = -204.55404496 Ry + + convergence has been achieved in 11 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = 0.02673189 -0.00031725 -0.00422254 + atom 2 type 1 force = -0.03938223 -0.00236391 0.00505554 + atom 3 type 1 force = 0.03259457 0.00644504 0.01908168 + atom 4 type 1 force = -0.03974347 -0.01520234 0.01930690 + atom 5 type 1 force = 0.03599500 -0.02337181 0.00596668 + atom 6 type 1 force = -0.02316378 0.04053312 0.00633933 + atom 7 type 1 force = 0.00934428 -0.01301207 -0.00879263 + atom 8 type 1 force = -0.02817787 0.02616136 -0.00507978 + atom 9 type 1 force = 0.00556626 -0.00726503 -0.00699731 + atom 10 type 1 force = 0.03403672 0.02896590 -0.01006260 + atom 11 type 1 force = -0.01455700 0.01177265 -0.02998296 + atom 12 type 1 force = -0.01146077 -0.02259254 -0.00260811 + atom 13 type 1 force = -0.02847506 -0.04348423 0.00925766 + atom 14 type 1 force = -0.02117675 0.00194526 -0.01415903 + atom 15 type 1 force = 0.01328488 -0.01317159 -0.02259118 + atom 16 type 1 force = 0.04858333 0.02495747 0.03948835 + The non-local contrib. to forces + atom 1 type 1 force = 0.01792273 -0.00282806 -0.00571247 + atom 2 type 1 force = -0.03060718 -0.00666745 0.01006771 + atom 3 type 1 force = 0.01698939 -0.00115985 0.01537456 + atom 4 type 1 force = -0.02719380 -0.01485585 0.00860470 + atom 5 type 1 force = 0.03439585 -0.01750310 0.00180997 + atom 6 type 1 force = -0.01644156 0.03125528 0.00862658 + atom 7 type 1 force = 0.00385164 -0.00446122 -0.00135755 + atom 8 type 1 force = -0.01394043 0.02066682 -0.00441241 + atom 9 type 1 force = 0.00052016 -0.00053184 -0.00222502 + atom 10 type 1 force = 0.02749977 0.02552818 -0.01357244 + atom 11 type 1 force = -0.00317869 0.01108159 -0.02466498 + atom 12 type 1 force = -0.00585267 -0.01617731 0.00131183 + atom 13 type 1 force = -0.03206171 -0.03148222 0.00617990 + atom 14 type 1 force = -0.01441219 -0.00389466 -0.02037115 + atom 15 type 1 force = 0.01371269 -0.00684393 -0.01402504 + atom 16 type 1 force = 0.02823510 0.01776709 0.03446986 + The ionic contribution to forces + atom 1 type 1 force = 0.10778105 0.13291322 0.05394736 + atom 2 type 1 force = -0.12485032 0.04014463 -0.01588047 + atom 3 type 1 force = 0.06839071 0.08061409 0.11560148 + atom 4 type 1 force = -0.17388319 -0.02817706 0.08389996 + atom 5 type 1 force = -0.06279745 -0.04479505 0.04056059 + atom 6 type 1 force = -0.06774965 0.08536444 0.02941443 + atom 7 type 1 force = 0.01614920 0.00700121 0.02620680 + atom 8 type 1 force = -0.12942395 0.11695324 -0.00751974 + atom 9 type 1 force = 0.03172484 -0.12877306 -0.13983774 + atom 10 type 1 force = 0.08799830 0.06208924 -0.00892073 + atom 11 type 1 force = -0.06493183 0.02932064 -0.06334157 + atom 12 type 1 force = -0.01139440 -0.08988726 -0.09030098 + atom 13 type 1 force = 0.08160848 -0.12444619 0.08000945 + atom 14 type 1 force = -0.07131295 -0.05361521 0.03847319 + atom 15 type 1 force = 0.00044683 -0.14560194 -0.20975961 + atom 16 type 1 force = 0.31224434 0.06089507 0.06744757 + The local contribution to forces + atom 1 type 1 force = -0.09718277 -0.12972518 -0.05249600 + atom 2 type 1 force = 0.11394062 -0.03584876 0.01100959 + atom 3 type 1 force = -0.05125196 -0.07259056 -0.11044549 + atom 4 type 1 force = 0.15917892 0.02656482 -0.07280757 + atom 5 type 1 force = 0.06561548 0.03779520 -0.03614203 + atom 6 type 1 force = 0.06002388 -0.07459168 -0.03145018 + atom 7 type 1 force = -0.01049578 -0.01577798 -0.03355288 + atom 8 type 1 force = 0.11381084 -0.10969691 0.00669410 + atom 9 type 1 force = -0.02639549 0.12122817 0.13414899 + atom 10 type 1 force = -0.08040754 -0.05717323 0.01201282 + atom 11 type 1 force = 0.05285294 -0.02810287 0.05686480 + atom 12 type 1 force = 0.00572791 0.08262701 0.08634690 + atom 13 type 1 force = -0.07880170 0.11047455 -0.07629431 + atom 14 type 1 force = 0.06363484 0.05942084 -0.03239868 + atom 15 type 1 force = -0.00069513 0.13789118 0.19902123 + atom 16 type 1 force = -0.28902640 -0.05239371 -0.06062000 + The core correction contribution to forces + atom 1 type 1 force = -0.00179078 -0.00067486 0.00004079 + atom 2 type 1 force = 0.00213133 0.00000872 -0.00014081 + atom 3 type 1 force = -0.00153602 -0.00041704 -0.00144874 + atom 4 type 1 force = 0.00215415 0.00126854 -0.00038880 + atom 5 type 1 force = -0.00122071 0.00113130 -0.00026046 + atom 6 type 1 force = 0.00100334 -0.00149320 -0.00024857 + atom 7 type 1 force = -0.00016136 0.00022830 -0.00008623 + atom 8 type 1 force = 0.00137347 -0.00176123 0.00015954 + atom 9 type 1 force = -0.00028313 0.00080976 0.00091391 + atom 10 type 1 force = -0.00105267 -0.00147904 0.00041692 + atom 11 type 1 force = 0.00070303 -0.00052723 0.00115743 + atom 12 type 1 force = 0.00005950 0.00084345 0.00003166 + atom 13 type 1 force = 0.00078272 0.00196844 -0.00063792 + atom 14 type 1 force = 0.00091516 0.00003173 0.00013575 + atom 15 type 1 force = -0.00017845 0.00138015 0.00217012 + atom 16 type 1 force = -0.00286766 -0.00131210 -0.00180989 + 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 = 0.00000167 -0.00000237 -0.00000221 + atom 2 type 1 force = 0.00000331 -0.00000105 -0.00000048 + atom 3 type 1 force = 0.00000246 -0.00000160 -0.00000013 + atom 4 type 1 force = 0.00000044 -0.00000279 -0.00000138 + atom 5 type 1 force = 0.00000182 -0.00000016 -0.00000139 + atom 6 type 1 force = 0.00000021 -0.00000173 -0.00000292 + atom 7 type 1 force = 0.00000057 -0.00000238 -0.00000276 + atom 8 type 1 force = 0.00000219 -0.00000056 -0.00000127 + atom 9 type 1 force = -0.00000013 0.00000194 0.00000256 + atom 10 type 1 force = -0.00000114 0.00000075 0.00000084 + atom 11 type 1 force = -0.00000245 0.00000053 0.00000136 + atom 12 type 1 force = -0.00000112 0.00000156 0.00000248 + atom 13 type 1 force = -0.00000286 0.00000119 0.00000054 + atom 14 type 1 force = -0.00000161 0.00000256 0.00000187 + atom 15 type 1 force = -0.00000106 0.00000294 0.00000212 + atom 16 type 1 force = -0.00000205 0.00000111 0.00000082 + + Total force = 0.157715 Total SCF correction = 0.000012 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.38s CPU 0.47s WALL ( 1 calls) + electrons : 9.12s CPU 10.35s WALL ( 1 calls) + forces : 0.11s 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 : 8.28s CPU 9.35s WALL ( 11 calls) + sum_band : 0.77s CPU 0.92s WALL ( 11 calls) + v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) + mix_rho : 0.01s CPU 0.01s WALL ( 11 calls) + + Called by c_bands: + init_us_2 : 0.15s CPU 0.17s WALL ( 336 calls) + init_us_2:cp : 0.15s CPU 0.16s WALL ( 336 calls) + cegterg : 7.93s CPU 8.99s WALL ( 154 calls) + + Called by *egterg: + cdiaghg : 0.69s CPU 0.70s WALL ( 721 calls) + h_psi : 6.14s CPU 7.24s WALL ( 735 calls) + g_psi : 0.02s CPU 0.02s WALL ( 567 calls) + + Called by h_psi: + h_psi:calbec : 0.70s CPU 0.76s WALL ( 735 calls) + vloc_psi : 4.56s CPU 5.58s WALL ( 735 calls) + add_vuspsi : 0.83s CPU 0.84s WALL ( 735 calls) + + General routines + calbec : 0.76s CPU 0.82s WALL ( 791 calls) + fft : 0.03s CPU 0.04s WALL ( 130 calls) + ffts : 0.00s CPU 0.00s WALL ( 11 calls) + fftw : 4.83s CPU 5.93s WALL ( 39286 calls) + + Parallel routines + + PWSCF : 9.65s CPU 11.02s WALL + + + This run was terminated on: 13: 4:24 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-09/scf/pw2bgw.in b/1_data_prepare/data/disp-09/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-09/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-09/scf/pw2bgw.out b/1_data_prepare/data/disp-09/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..a964582bc09ac5e25acfafec02c7e0fb1ac0c84a --- /dev/null +++ b/1_data_prepare/data/disp-09/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:41: 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 + 14168 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: 3 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-12/reconstruction/aohamiltonian/overlaps.h5 b/1_data_prepare/data/disp-12/reconstruction/aohamiltonian/overlaps.h5 new file mode 100644 index 0000000000000000000000000000000000000000..fff216c2d641938dd82601e1621b3669754e74ef --- /dev/null +++ b/1_data_prepare/data/disp-12/reconstruction/aohamiltonian/overlaps.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:46fd7e6434f8c41efb23c1be70ac6b70c88b3fa09fb1f538c3aec06668ebdea4 +size 3986581 diff --git a/1_data_prepare/data/disp-12/reconstruction/aohamiltonian/rh.h5 b/1_data_prepare/data/disp-12/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..724981c10d253d7a3e40e99c160148ed7fe14abe --- /dev/null +++ b/1_data_prepare/data/disp-12/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:0f370ef585ce95691d725f4527e43e224722f92291157762a46df1b96759080e +size 4141696 diff --git a/1_data_prepare/data/disp-12/scf/VSC b/1_data_prepare/data/disp-12/scf/VSC new file mode 100644 index 0000000000000000000000000000000000000000..8d11202c4027de0df306d5f4c02164a83423c1ec --- /dev/null +++ b/1_data_prepare/data/disp-12/scf/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:2e8a2d4870381d04d1a0451576ad13ad4e451fdcef0edf96da2d74f505f2ddaf +size 1079568 diff --git a/1_data_prepare/data/disp-12/scf/diamond.save/charge-density.dat b/1_data_prepare/data/disp-12/scf/diamond.save/charge-density.dat new file mode 100644 index 0000000000000000000000000000000000000000..28300f9bc607a2c63f31124a19194b11d4de9b90 --- /dev/null +++ b/1_data_prepare/data/disp-12/scf/diamond.save/charge-density.dat @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:323258a3de103e875f0e53837aa8002b20a1d7bf3ef5859f278a4bca4e65cabb +size 1078592 diff --git a/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/element.dat b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/element.dat new file mode 100644 index 0000000000000000000000000000000000000000..fc1ee803e98dcd064b768b821bfa50a25835bd71 --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/reconstruction/aohamiltonian/hamiltonians.h5 b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/hamiltonians.h5 new file mode 100644 index 0000000000000000000000000000000000000000..6938a9e5454dc152272cf2c6af43d3b82698bb0b --- /dev/null +++ b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/hamiltonians.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:571062855daea5ba3ea9b5bbe912d573777a5d5844380a31084d2243ce1489b6 +size 4443741 diff --git a/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/info.json b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/info.json new file mode 100644 index 0000000000000000000000000000000000000000..ca6aae6e82fd8cb44f950320568684e3cc9b734e --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/reconstruction/aohamiltonian/lat.dat b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/lat.dat new file mode 100644 index 0000000000000000000000000000000000000000..ceeee99039497c199fec3a2d4798b7eb21825cd1 --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/reconstruction/aohamiltonian/orbital_types.dat b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/orbital_types.dat new file mode 100644 index 0000000000000000000000000000000000000000..aa103ce48173f2a3a4c76c294e224f6f8e2b8c1a --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/reconstruction/aohamiltonian/overlaps.h5 b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/overlaps.h5 new file mode 100644 index 0000000000000000000000000000000000000000..38470978232dbc780dd6f8d9796dba9b89c86e64 --- /dev/null +++ b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/overlaps.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:3894311968d3c60c2bd9759515faf0bc2927258ed08b07fdb5c6cacc5e622d7b +size 4035845 diff --git a/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rc.h5 b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rc.h5 new file mode 100644 index 0000000000000000000000000000000000000000..b7e76eb5c17871aecd2f6a7360e710b14155f3d5 --- /dev/null +++ b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rc.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:006e62a2d168844fd4c1bbf7507643ed31a3c3d4e4264dedf9f1e0f2a8105a94 +size 1077656 diff --git a/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rh.h5 b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rh.h5 new file mode 100644 index 0000000000000000000000000000000000000000..314e2b4449c580dcc739313427871742fe0e5ef6 --- /dev/null +++ b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rh.h5 @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:ea1f4c80bb4618ded5fa5ced129bee08f8aa11122c3d8da57ab1ad9e168c6787 +size 4194544 diff --git a/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rlat.dat b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/rlat.dat new file mode 100644 index 0000000000000000000000000000000000000000..733e50bca6aa319cb46d76a8e4fcc6f451ee6442 --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/reconstruction/aohamiltonian/site_positions.dat b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/site_positions.dat new file mode 100644 index 0000000000000000000000000000000000000000..453442f2d3d3df8d1d5b4a0356375791f932df2b --- /dev/null +++ b/1_data_prepare/data/disp-27/reconstruction/aohamiltonian/site_positions.dat @@ -0,0 +1,3 @@ +7.013577347836876495e-03 9.167558682597330977e-01 1.820330068607290075e+00 2.687820568556962275e+00 1.800249806223561899e+00 2.647629790510880987e+00 3.563663215876758716e+00 4.495832792373844811e+00 -3.276938292039053430e-02 8.960015068327469301e-01 1.789261472345546666e+00 2.670675903197377021e+00 1.759920315056103579e+00 2.690489738082970206e+00 3.578657355842823407e+00 4.483904720361310936e+00 +-4.667686935686999466e-02 8.319379301889195943e-01 1.747210768322242203e+00 2.654099642626138511e+00 2.280161741219604958e-03 8.968308241448637030e-01 1.756382769632210739e+00 2.707989301882606892e+00 1.774007745370748346e+00 2.744829884438046097e+00 3.557726503793173567e+00 4.479993257428162678e+00 1.743563010274604697e+00 2.642149000121492008e+00 3.641789983186870749e+00 4.461204877898571119e+00 +9.926406960063997517e-03 9.029716965159686470e-01 5.017717157327158950e-02 8.900769271006465644e-01 1.799662678619627476e+00 2.632838563406066701e+00 1.761434100594863494e+00 2.693524141898798963e+00 1.819892929832630069e+00 2.687049533456568273e+00 1.787506225997219422e+00 2.703951067769538863e+00 3.511913836555389246e+00 4.394163279395595367e+00 3.566817870367974930e+00 4.455783307549411987e+00 diff --git a/1_data_prepare/data/disp-27/reconstruction/calc.py b/1_data_prepare/data/disp-27/reconstruction/calc.py new file mode 100644 index 0000000000000000000000000000000000000000..3edd563051b3ea498cce985f78e1d29f3447b082 --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/reconstruction/hpro.log b/1_data_prepare/data/disp-27/reconstruction/hpro.log new file mode 100644 index 0000000000000000000000000000000000000000..bcafb48d7395b799ec3d2754918914904d24ed0b --- /dev/null +++ b/1_data_prepare/data/disp-27/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 1199 blocks + 10%|████ | 120/1199 [00:16<02:24, 7.44it/s] + 20%|████████ | 240/1199 [00:33<02:16, 7.00it/s] + 30%|████████████ | 360/1199 [00:45<01:42, 8.16it/s] + 40%|████████████████ | 480/1199 [01:00<01:28, 8.09it/s] + 50%|████████████████████ | 600/1199 [01:15<01:14, 8.04it/s] + 60%|████████████████████████ | 720/1199 [01:32<01:02, 7.69it/s] + 70%|████████████████████████████ | 840/1199 [01:48<00:47, 7.62it/s] + 80%|████████████████████████████████ | 960/1199 [02:04<00:31, 7.70it/s] + 90%|████████████████████████████████████ | 1080/1199 [02:20<00:15, 7.51it/s] +100%|████████████████████████████████████████| 1199/1199 [02:36<00:00, 7.66it/s] +Done, elapsed time: 156.4s. + +Writing Hamiltonian matrices to disk + +Job done, total wall time = 0:02:40 + diff --git a/1_data_prepare/data/disp-27/scf/VSC b/1_data_prepare/data/disp-27/scf/VSC new file mode 100644 index 0000000000000000000000000000000000000000..a6b9702949a9003203c05b59aa5528fbe8fa6477 --- /dev/null +++ b/1_data_prepare/data/disp-27/scf/VSC @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:e905d742fb5924b264728dbe813b006d8025a122003387f3b7985a127994d774 +size 1079568 diff --git a/1_data_prepare/data/disp-27/scf/diamond.save/C.upf b/1_data_prepare/data/disp-27/scf/diamond.save/C.upf new file mode 100644 index 0000000000000000000000000000000000000000..61bfb50fbf899cb9df8e657952aeadd5c66f1a96 --- /dev/null +++ b/1_data_prepare/data/disp-27/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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1.214339999999989E-01 + 1.254129409790039E-01 + + + 1.063770000000002E-01 + 1.073889732360840E-01 + + + 8.520000000000749E-04 + 1.746177673339844E-03 + + + 8.238999999999663E-03 + 1.027393341064453E-02 + + + 4.717999999998668E-03 + 4.758834838867188E-03 + + + + diff --git a/1_data_prepare/data/disp-27/scf/pw.in b/1_data_prepare/data/disp-27/scf/pw.in new file mode 100644 index 0000000000000000000000000000000000000000..7da3fe933dead49ca8c2daa5bc3a6f3128224dd8 --- /dev/null +++ b/1_data_prepare/data/disp-27/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 -0.006134572438 0.008917417116 -0.006951177320 + C 0.114683734086 0.138462242111 0.118548093983 + C 0.996784114280 1.017282936913 0.493042285900 + C 0.120038688214 0.129492269922 0.624031859677 + C 0.000237319055 0.504293849931 0.000401918888 + C 0.123638855846 0.614471198848 0.127785541328 + C -0.006426457202 0.500240334893 0.498824206223 + C 0.126952712642 0.628170400233 0.632225673570 + C 0.508364180046 0.001838491947 -0.011025310826 + C 0.635811313985 0.117496657750 0.133695242280 + C 0.498454059395 0.002669076894 0.498946138551 + C 0.632642055634 0.125404221210 0.623313442067 + C 0.489985496778 0.494571228427 -0.001181736926 + C 0.609170527645 0.622722739025 0.131549685928 + C 0.508824011780 0.491124929250 0.512143183488 + C 0.621402224268 0.627766071332 0.629285995737 + +K_POINTS automatic +2 2 2 0 0 0 diff --git a/1_data_prepare/data/disp-27/scf/pw.out b/1_data_prepare/data/disp-27/scf/pw.out new file mode 100644 index 0000000000000000000000000000000000000000..073abccd10464fbb502906a56b5e5317908ce84a --- /dev/null +++ b/1_data_prepare/data/disp-27/scf/pw.out @@ -0,0 +1,529 @@ + + Program PWSCF v.7.2 starts on 3Mar2026 at 13: 7:59 + + 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 + 9958 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) = ( 0.0027807 -0.0185060 0.0039355 ) + 2 C tau( 2) = ( 0.3634675 0.3298396 0.3580025 ) + 3 C tau( 3) = ( 2.1359224 2.1069327 2.8483209 ) + 4 C tau( 4) = ( 1.0656440 1.0522747 0.3528901 ) + 5 C tau( 5) = ( 0.7137476 0.0009040 0.7135148 ) + 6 C tau( 6) = ( 1.0497095 0.3555678 1.0438452 ) + 7 C tau( 7) = ( 1.4128906 0.6963556 0.6983583 ) + 8 C tau( 8) = ( 1.7824692 1.0736404 1.0679053 ) + 9 C tau( 9) = ( -0.0129921 0.7033434 0.7215355 ) + 10 C tau( 10) = ( 0.3552390 1.0882466 1.0653383 ) + 11 C tau( 11) = ( 0.7093910 1.4105369 0.7086951 ) + 12 C tau( 12) = ( 1.0588467 1.7761893 1.0720393 ) + 13 C tau( 13) = ( 0.6977581 0.6912729 1.3923735 ) + 14 C tau( 14) = ( 1.0667023 1.0475366 1.7421602 ) + 15 C tau( 15) = ( 1.4188354 1.4438657 1.4141414 ) + 16 C tau( 16) = ( 1.7777401 1.7687402 1.7665907 ) + + 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 = -192.40801151 Ry + estimated scf accuracy < 0.87335928 Ry + + iteration # 2 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.36E-03, avg # of iterations = 2.0 + + total cpu time spent up to now is 1.9 secs + + total energy = -192.46289668 Ry + estimated scf accuracy < 0.03089211 Ry + + iteration # 3 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 4.83E-05, avg # of iterations = 3.4 + + total cpu time spent up to now is 2.9 secs + + total energy = -192.47512840 Ry + estimated scf accuracy < 0.00095153 Ry + + iteration # 4 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.49E-06, avg # of iterations = 5.0 + + total cpu time spent up to now is 4.1 secs + + total energy = -192.47593689 Ry + estimated scf accuracy < 0.00024223 Ry + + iteration # 5 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 3.78E-07, avg # of iterations = 3.0 + + total cpu time spent up to now is 5.0 secs + + total energy = -192.47603224 Ry + estimated scf accuracy < 0.00005327 Ry + + iteration # 6 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 8.32E-08, avg # of iterations = 2.1 + + total cpu time spent up to now is 5.7 secs + + total energy = -192.47603531 Ry + estimated scf accuracy < 0.00000723 Ry + + iteration # 7 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.13E-08, avg # of iterations = 4.7 + + total cpu time spent up to now is 6.8 secs + + total energy = -192.47603944 Ry + estimated scf accuracy < 0.00000183 Ry + + iteration # 8 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.86E-09, avg # of iterations = 2.0 + + total cpu time spent up to now is 7.5 secs + + total energy = -192.47603923 Ry + estimated scf accuracy < 0.00000058 Ry + + iteration # 9 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 9.13E-10, avg # of iterations = 3.6 + + total cpu time spent up to now is 8.4 secs + + total energy = -192.47603951 Ry + estimated scf accuracy < 0.00000017 Ry + + iteration # 10 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 2.69E-10, avg # of iterations = 1.8 + + total cpu time spent up to now is 9.0 secs + + total energy = -192.47603948 Ry + estimated scf accuracy < 0.00000007 Ry + + iteration # 11 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.02E-10, avg # of iterations = 2.9 + + total cpu time spent up to now is 9.9 secs + + total energy = -192.47603950 Ry + estimated scf accuracy < 6.8E-10 Ry + + iteration # 12 ecut= 60.00 Ry beta= 0.70 + Davidson diagonalization with overlap + ethr = 1.06E-12, avg # of iterations = 5.3 + + total cpu time spent up to now is 11.1 secs + + End of self-consistent calculation + + k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): + + -8.1782 -2.6170 -2.5014 -2.4196 -2.2097 -0.2824 -0.2035 -0.0863 + 0.0650 0.3278 0.5211 0.5787 0.6558 0.7926 1.0538 6.8245 + 6.9220 7.0004 7.0441 7.0937 7.2329 10.1581 10.2441 10.2967 + 10.3951 10.6554 10.7138 10.8321 11.1573 13.1034 13.5442 13.6147 + + k = 0.1179 0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4173 -5.1778 -2.6671 -2.4881 -2.3189 -1.6549 -1.5255 -1.2769 + 1.1359 1.3765 1.5346 2.9278 3.1435 3.4487 3.9471 5.3987 + 5.5574 5.7008 7.6299 7.7112 7.7802 8.0673 8.1835 8.4309 + 9.3282 9.4285 9.4707 9.7543 11.1307 11.2206 12.4838 12.5447 + + k = 0.2357 0.0000 0.0000 ( 4780 PWs) bands (ev): + + -7.1675 -4.2708 -3.7156 -3.5475 -3.3366 -3.2019 0.9198 1.0407 + 1.1418 1.2614 2.5792 2.7135 2.8678 3.0550 5.3750 5.4618 + 5.5259 5.6117 6.2193 7.3865 7.5347 7.6977 7.9341 8.0755 + 8.1502 10.1277 10.3066 10.4387 10.6966 10.7767 10.9711 11.2957 + + k =-0.0000-0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2001 -5.4943 -5.2912 -3.2371 -3.1588 -0.8524 -0.5809 -0.5236 + 1.6162 1.6725 2.3522 3.9148 4.5429 4.7757 5.4100 5.4263 + 5.8550 6.0008 6.1756 6.3045 7.2670 7.4019 7.6669 8.3422 + 8.5348 8.7431 8.7717 9.4348 9.7675 9.8869 10.1414 12.1389 + + k =-0.1179-0.1179-0.1179 ( 4813 PWs) bands (ev): + + -7.4237 -5.1564 -2.6664 -2.4715 -2.2780 -1.7346 -1.4809 -1.2796 + 1.1369 1.2411 1.4933 2.8851 3.0560 3.3672 4.0264 5.5411 + 5.6777 5.9521 7.5239 7.6379 7.6873 8.1451 8.3436 8.7079 + 9.2939 9.3958 9.5647 9.7363 10.7760 11.1748 12.2533 12.6145 + + k =-0.1179 0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4184 -5.1792 -2.5926 -2.5308 -2.3255 -1.6131 -1.4875 -1.3293 + 1.1138 1.3559 1.4201 2.9402 3.0743 3.2643 4.0320 5.5204 + 5.6835 5.8651 7.5593 7.6213 7.7626 8.1801 8.3447 8.5898 + 9.2549 9.3442 9.5632 9.8157 10.8880 11.2608 12.1970 12.5752 + + k = 0.1179-0.1179 0.1179 ( 4813 PWs) bands (ev): + + -7.4230 -5.1633 -2.5948 -2.5153 -2.3013 -1.6586 -1.5233 -1.3053 + 1.0963 1.3347 1.4100 2.9224 3.0600 3.2674 4.0534 5.6479 + 5.7236 5.8760 7.4579 7.6147 7.8242 8.2147 8.4318 8.6019 + 9.1327 9.3536 9.5576 9.7926 10.8523 11.2338 12.2149 12.5280 + + k = 0.0000 0.2357 0.0000 ( 4780 PWs) bands (ev): + + -7.1693 -4.2668 -3.6933 -3.5235 -3.3198 -3.2645 0.8632 0.9883 + 1.1708 1.2569 2.6020 2.7833 2.8918 3.0251 5.4428 5.4858 + 5.5498 5.5933 6.2010 7.4161 7.6072 7.7187 7.8079 7.9901 + 8.2208 9.9790 10.1659 10.3211 10.7888 10.9364 11.0021 11.3210 + + k = 0.0000 0.0000 0.2357 ( 4780 PWs) bands (ev): + + -7.1665 -4.2569 -3.7835 -3.5778 -3.3643 -3.0647 0.7893 1.0063 + 1.1538 1.3866 2.4823 2.6460 2.9354 3.1766 5.3056 5.4533 + 5.5462 5.7218 6.1714 7.3406 7.4697 7.7265 7.9393 8.0823 + 8.1905 10.0735 10.2816 10.4670 10.5986 10.7719 11.1408 11.3227 + + k = 0.0000 0.2357 0.2357 ( 4826 PWs) bands (ev): + + -6.2082 -5.5013 -5.2654 -3.2424 -3.1672 -0.8760 -0.6129 -0.4050 + 1.4296 1.6934 2.4166 3.9299 4.5169 4.6237 5.3442 5.5137 + 5.9326 6.0766 6.2093 6.3729 7.1980 7.4617 7.7860 8.2896 + 8.5570 8.6214 8.9388 9.3904 9.6150 10.0069 10.1833 11.9511 + + k =-0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.2257 -5.5362 -5.1817 -3.2947 -3.1503 -0.8712 -0.6508 -0.3663 + 1.4082 1.6340 2.4533 3.9508 4.4731 4.6215 5.3880 5.6870 + 5.8622 6.0734 6.2110 6.3679 7.2722 7.4351 7.8294 8.3422 + 8.4460 8.5639 8.9935 9.2935 9.6361 9.9582 10.1861 11.9362 + + k = 0.2357 0.0000-0.2357 ( 4826 PWs) bands (ev): + + -6.1776 -5.5491 -5.2725 -3.2434 -3.1163 -0.8725 -0.6732 -0.4717 + 1.6366 1.7140 2.3707 3.8958 4.6185 4.7835 5.3118 5.4249 + 5.9103 5.9857 6.0961 6.2550 7.3616 7.4460 7.7067 8.2908 + 8.4752 8.6804 8.7548 9.3719 9.8082 9.9587 10.1269 12.2006 + + k = 0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2077 -5.4675 -5.3005 -3.3874 -3.0155 -0.8352 -0.6509 -0.4751 + 1.6301 1.6957 2.3317 3.8924 4.4201 4.9877 5.3405 5.4252 + 5.8779 6.0272 6.1446 6.2297 7.3462 7.4426 7.6980 8.2115 + 8.4357 8.7251 8.8567 9.4648 9.6814 9.9239 10.1837 12.2065 + + k =-0.2357 0.2357 0.0000 ( 4826 PWs) bands (ev): + + -6.2098 -5.4547 -5.3173 -3.3189 -3.0699 -0.8420 -0.6403 -0.4293 + 1.4394 1.6661 2.4321 3.9104 4.3775 4.7343 5.4101 5.6725 + 5.8963 5.9988 6.2026 6.2767 7.2127 7.4222 7.8906 8.3456 + 8.5243 8.7015 8.8281 9.4211 9.5294 10.0492 10.1946 11.9373 + + highest occupied level (ev): 13.6147 + +! total energy = -192.47603950 Ry + estimated scf accuracy < 2.3E-11 Ry + + The total energy is the sum of the following terms: + one-electron contribution = 65.59617626 Ry + hartree contribution = 15.64264781 Ry + xc contribution = -69.43839782 Ry + ewald contribution = -204.27646575 Ry + + convergence has been achieved in 12 iterations + + Forces acting on atoms (cartesian axes, Ry/au): + + atom 1 type 1 force = -0.01465726 0.09311655 -0.00244758 + atom 2 type 1 force = -0.05213052 0.07007543 0.02767042 + atom 3 type 1 force = -0.08300188 0.05189903 -0.04884648 + atom 4 type 1 force = 0.00156817 -0.00404832 0.02979600 + atom 5 type 1 force = -0.00671615 -0.07018558 -0.06296109 + atom 6 type 1 force = 0.06470147 -0.03199162 0.04424520 + atom 7 type 1 force = 0.04603443 0.06131554 0.05422714 + atom 8 type 1 force = -0.04235472 -0.05412359 -0.00167749 + atom 9 type 1 force = 0.05997234 0.03339358 -0.08869095 + atom 10 type 1 force = -0.02526438 -0.14734841 -0.04320316 + atom 11 type 1 force = 0.01476094 0.03408599 -0.00160743 + atom 12 type 1 force = 0.01315218 -0.01798267 -0.03495115 + atom 13 type 1 force = 0.04985778 0.09005737 0.05143333 + atom 14 type 1 force = -0.00793997 0.03231212 0.08099368 + atom 15 type 1 force = 0.01035778 -0.14364297 -0.00382374 + atom 16 type 1 force = -0.02834021 0.00306755 -0.00015670 + The non-local contrib. to forces + atom 1 type 1 force = 0.00515928 0.05564951 -0.00512665 + atom 2 type 1 force = -0.02506297 0.06268315 0.00040933 + atom 3 type 1 force = -0.04264190 0.04339586 -0.04745954 + atom 4 type 1 force = -0.00344677 0.00760439 0.02143688 + atom 5 type 1 force = -0.02108405 -0.02524748 -0.03557216 + atom 6 type 1 force = 0.04268872 -0.02341631 0.04075119 + atom 7 type 1 force = 0.01873763 0.03392342 0.02942875 + atom 8 type 1 force = -0.03130385 -0.04305999 -0.01407283 + atom 9 type 1 force = 0.03985734 0.01316081 -0.06213591 + atom 10 type 1 force = -0.01262916 -0.12502430 -0.02885396 + atom 11 type 1 force = -0.00492743 0.02901477 0.00515200 + atom 12 type 1 force = 0.02255411 -0.02267371 -0.02013721 + atom 13 type 1 force = 0.05176184 0.06825414 0.05633189 + atom 14 type 1 force = -0.01332295 0.04376271 0.08493409 + atom 15 type 1 force = 0.00545475 -0.11865610 -0.00384338 + atom 16 type 1 force = -0.03314068 0.00286860 -0.01749392 + The ionic contribution to forces + atom 1 type 1 force = -0.39526561 0.65804549 0.03410388 + atom 2 type 1 force = -0.60957786 0.41155590 -0.07177880 + atom 3 type 1 force = -0.81762411 0.24100183 -0.11292800 + atom 4 type 1 force = -0.13629730 0.40859390 0.26070578 + atom 5 type 1 force = 0.19820443 -0.63128251 -0.24731831 + atom 6 type 1 force = 0.64256605 0.01653383 0.43805717 + atom 7 type 1 force = 0.47211606 0.27261385 0.61096972 + atom 8 type 1 force = -0.31871115 -0.58489268 0.19418814 + atom 9 type 1 force = 0.25801853 0.17581181 -0.52196968 + atom 10 type 1 force = 0.03625975 -0.15395983 -0.36672528 + atom 11 type 1 force = 0.24986278 0.06539097 -0.17574771 + atom 12 type 1 force = -0.28884766 -0.20490884 -0.49483119 + atom 13 type 1 force = 0.17438752 0.19626677 0.12210970 + atom 14 type 1 force = 0.16427575 -0.21386992 -0.09773475 + atom 15 type 1 force = 0.01457834 -0.64448369 0.02034851 + atom 16 type 1 force = 0.35605448 -0.01241688 0.40855083 + The local contribution to forces + atom 1 type 1 force = 0.37248167 -0.61515533 -0.03158759 + atom 2 type 1 force = 0.57884215 -0.39983520 0.09893149 + atom 3 type 1 force = 0.77239649 -0.22982441 0.10954283 + atom 4 type 1 force = 0.14048942 -0.41805809 -0.25025975 + atom 5 type 1 force = -0.18279964 0.58223092 0.21661184 + atom 6 type 1 force = -0.61532626 -0.02655760 -0.43060699 + atom 7 type 1 force = -0.44191838 -0.24271746 -0.58300958 + atom 8 type 1 force = 0.30488246 0.56922581 -0.18114398 + atom 9 type 1 force = -0.23378667 -0.15422118 0.49174072 + atom 10 type 1 force = -0.04887172 0.12489298 0.34965251 + atom 11 type 1 force = -0.22831507 -0.05867514 0.16815005 + atom 12 type 1 force = 0.27832455 0.20703032 0.47725005 + atom 13 type 1 force = -0.17520259 -0.17083658 -0.12491434 + atom 14 type 1 force = -0.15961903 0.20434202 0.09645959 + atom 15 type 1 force = -0.00957812 0.61311839 -0.02031831 + atom 16 type 1 force = -0.35078754 0.01289843 -0.39003638 + The core correction contribution to forces + atom 1 type 1 force = 0.00296712 -0.00542429 0.00016334 + atom 2 type 1 force = 0.00366898 -0.00432766 0.00011029 + atom 3 type 1 force = 0.00486803 -0.00267326 0.00200112 + atom 4 type 1 force = 0.00082266 -0.00218979 -0.00208783 + atom 5 type 1 force = -0.00103598 0.00411459 0.00331644 + atom 6 type 1 force = -0.00522866 0.00144818 -0.00395719 + atom 7 type 1 force = -0.00290242 -0.00250444 -0.00316308 + atom 8 type 1 force = 0.00277829 0.00460478 -0.00064818 + atom 9 type 1 force = -0.00411572 -0.00135614 0.00367278 + atom 10 type 1 force = -0.00002441 0.00674052 0.00272322 + atom 11 type 1 force = -0.00186001 -0.00164686 0.00083677 + atom 12 type 1 force = 0.00112341 0.00257096 0.00276803 + atom 13 type 1 force = -0.00108903 -0.00362652 -0.00209403 + atom 14 type 1 force = 0.00072712 -0.00192216 -0.00266452 + atom 15 type 1 force = -0.00009694 0.00637753 -0.00000839 + atom 16 type 1 force = -0.00046758 -0.00028257 -0.00117913 + 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 = 0.00000031 0.00000116 -0.00000055 + atom 2 type 1 force = -0.00000079 -0.00000077 -0.00000187 + atom 3 type 1 force = -0.00000036 -0.00000100 -0.00000287 + atom 4 type 1 force = 0.00000019 0.00000126 0.00000093 + atom 5 type 1 force = -0.00000087 -0.00000111 0.00000113 + atom 6 type 1 force = 0.00000165 0.00000028 0.00000103 + atom 7 type 1 force = 0.00000157 0.00000018 0.00000134 + atom 8 type 1 force = -0.00000044 -0.00000152 -0.00000062 + atom 9 type 1 force = -0.00000111 -0.00000172 0.00000116 + atom 10 type 1 force = 0.00000119 0.00000222 0.00000037 + atom 11 type 1 force = 0.00000070 0.00000225 0.00000147 + atom 12 type 1 force = -0.00000220 -0.00000141 -0.00000081 + atom 13 type 1 force = 0.00000007 -0.00000044 0.00000013 + atom 14 type 1 force = -0.00000082 -0.00000054 -0.00000072 + atom 15 type 1 force = -0.00000021 0.00000090 -0.00000215 + atom 16 type 1 force = 0.00000113 -0.00000005 0.00000192 + + Total force = 0.377067 Total SCF correction = 0.000008 + + Writing all to output data dir ./diamond.save/ + + init_run : 0.39s CPU 0.48s WALL ( 1 calls) + electrons : 9.35s CPU 10.57s WALL ( 1 calls) + forces : 0.12s CPU 0.13s WALL ( 1 calls) + + Called by init_run: + wfcinit : 0.37s 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 : 8.40s CPU 9.44s WALL ( 12 calls) + sum_band : 0.87s CPU 1.03s 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 : 0.17s CPU 0.18s WALL ( 364 calls) + init_us_2:cp : 0.17s CPU 0.18s WALL ( 364 calls) + cegterg : 8.02s CPU 9.05s WALL ( 168 calls) + + Called by *egterg: + cdiaghg : 0.68s CPU 0.68s WALL ( 698 calls) + h_psi : 6.32s CPU 7.40s WALL ( 712 calls) + g_psi : 0.02s CPU 0.02s WALL ( 530 calls) + + Called by h_psi: + h_psi:calbec : 0.69s CPU 0.74s WALL ( 712 calls) + vloc_psi : 4.76s CPU 5.77s WALL ( 712 calls) + add_vuspsi : 0.83s CPU 0.84s WALL ( 712 calls) + + General routines + calbec : 0.75s CPU 0.80s WALL ( 768 calls) + fft : 0.03s CPU 0.04s WALL ( 140 calls) + ffts : 0.00s CPU 0.00s WALL ( 12 calls) + fftw : 5.11s CPU 6.20s WALL ( 40182 calls) + + Parallel routines + + PWSCF : 9.91s CPU 11.28s WALL + + + This run was terminated on: 13: 8:10 3Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------= diff --git a/1_data_prepare/data/disp-27/scf/pw2bgw.in b/1_data_prepare/data/disp-27/scf/pw2bgw.in new file mode 100644 index 0000000000000000000000000000000000000000..6e13bc0b5075a0bf050bccf464031c3baf8e84b3 --- /dev/null +++ b/1_data_prepare/data/disp-27/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-27/scf/pw2bgw.out b/1_data_prepare/data/disp-27/scf/pw2bgw.out new file mode 100644 index 0000000000000000000000000000000000000000..9dcd708ac27d295b9ed38bc15ea7465d321995df --- /dev/null +++ b/1_data_prepare/data/disp-27/scf/pw2bgw.out @@ -0,0 +1,57 @@ + + Program PW2BGW v.7.2 starts on 1Mar2026 at 11:43:46 + + 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 + 13633 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 : 0.05s CPU 0.08s WALL + + + This run was terminated on: 11:43:46 1Mar2026 + +=------------------------------------------------------------------------------= + JOB DONE. +=------------------------------------------------------------------------------=