├── .coveragerc ├── .gitignore ├── .travis.yml ├── LICENSE ├── Paper-03-18-2013.pdf ├── README.md ├── README.pdf ├── contrib ├── cry-getE.pl └── cry09-p.pbs ├── emc.py ├── emc_1.0.tar.gz ├── fortran ├── Makefile ├── emc_calc.f90 ├── emc_functions.f90 └── emc_gen.f90 ├── images ├── 01.svg └── 02.svg ├── kjarolimek_step_benchmark.md ├── kjarolimek_step_benchmark.pdf ├── setup.py ├── test.txt └── test ├── GaAs-5.648-PBE-VASP ├── EIGENVAL ├── INCAR ├── INCAR_scf ├── INPCAR ├── KPOINTS ├── KPOINTS_scf ├── OUTCAR └── POSCAR ├── NbFeSb-CASTEP ├── NbFeSb.electrons.bands ├── NbFeSb.holes.bands ├── emcpy.out_electrons_band19 ├── emcpy.out_heavy_holes_band18 ├── emcpy.out_light_holes_band17 ├── input_el └── input_holes ├── Parabolic_Fit └── INPCAR ├── Perylene-TCNQ-B3LYP-6-21G-CRY09 ├── CRYSTAL09-band.pbs ├── EIGENVAL ├── INPCAR ├── KPOINTS ├── em-EMC-test.out ├── input.d12_scf └── input.out_scf ├── __init__.py ├── test_gaas.py ├── test_mat.py ├── test_nbfesb.py ├── test_parabolic_fit.py └── test_perylene_tcnq.py /.coveragerc: -------------------------------------------------------------------------------- 1 | [report] 2 | omit = 3 | */test/* 4 | *__init__* 5 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | *.x 2 | *.mod 3 | *.o 4 | *.pyc 5 | POTCAR 6 | emc_calc 7 | emc_gen 8 | -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- 1 | sudo: false 2 | 3 | install: 4 | - pip install coveralls 5 | 6 | language: python 7 | 8 | python: 9 | - 2.7 10 | 11 | #script: 12 | # - python -m unittest discover 13 | script: 14 | coverage run -m unittest discover 15 | 16 | after_success: 17 | coveralls 18 | 19 | -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- 1 | Copyright (c) 2012, Alexandr Fonari, Christopher Sutton 2 | Cite as: "Effective Mass Calculator, A. Fonari, C. Sutton, (2012)." 3 | 4 | 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: 5 | 6 | The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. 7 | 8 | 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. -------------------------------------------------------------------------------- /Paper-03-18-2013.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/afonari/emc/33e5214133cacff3dd06216c21e51f294cfb3538/Paper-03-18-2013.pdf -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- 1 | # Effective Mass Calculator for Semiconductors 2 | 3 | Effective mass calculator (**EMC**) implements calculation of the effective masses at the bands extrema using finite difference method (**not** the band fitting method). There are two versions of the program: written in FORTRAN and Python. Currently *CRYSTAL*, *VASP*, *CASTEP* are supported, *Quantum Espresso* is coming! 4 | 5 | [![Build Status](https://travis-ci.org/afonari/emc.svg?branch=master)](https://travis-ci.org/afonari/emc) [![Coverage Status](https://coveralls.io/repos/github/afonari/emc/badge.png?branch=master)](https://coveralls.io/github/afonari/emc?branch=master) 6 | 7 | ## Theory 8 | 9 | Effective mass (m*) is defined as: 10 | 11 | ![Eq. 1](https://rawgithub.com/afonari/emc/master/images/01.svg) 12 | 13 | where *x, y, z* are the directions in the reciprocal Cartesian space (2π/A), *En(k)* is the dispersion relation for the *n*-th electronic band. The explicit form of the right-side symmetric tensor from the above eq. is: 14 | 15 | ![Eq. 1](https://rawgithub.com/afonari/emc/master/images/02.svg) 16 | 17 | where the derivatives can be evaluated numerically using the finite difference method. Eigenvalues of the above matrix are inverses of the effective masses, eigenvectors are the directions of the principal effective mass components. 18 | 19 | For the theory behind the code and validation of the code against known data see [the paper](https://github.com/alexandr-fonari/emc/blob/master/Paper-03-18-2013.pdf?raw=true). Let us know if you find any bugs or mistakes, thanks! 20 | 21 | #### Notes 22 | 1. Atomic units (a.u.) are used throughout the code: ħ = 1, energy is in Hartree, effective mass is in the electron mass at rest (m0), distance is in Bohr 23 | 1. For the top of the VB (valence band) eigenvalues are negative, for the bottom of the CB (conduction band) eigenvalues are positive 24 | 1. In some cases, not all eigenvalues have the same sign, meaning that the chosen k-point is not a global minimum (maximum) 25 | 1. Effective masses can be highly anisotropic (see [tests](#toc_11) section) 26 | 27 | ## Installation 28 | 29 | ### Python version 30 | 31 | `emc.py` is a Python script, that depends only on the Python Standard Library. Code is being tested with Python v 2.7. 32 | 33 | To install: 34 | - check that *emc.py* has executable flag using `ls -la`, if it doesn't, do `chmod +x ./emc.py` 35 | - check that *emc.py* is in your path `$PATH` (to print the `$PATH` variable do `echo $PATH`) 36 | - enjoy the results! 37 | 38 | ### Fortran version (considered deprecated) 39 | 40 | FORTRAN version is considered deprecated: Download and unpack the current version: [**1.50**](https://github.com/alexandr-fonari/emc/releases/download/1.50/emc-1.50.tar.gz). 41 | 42 | Fortran version depends on LAPACK and BLAS libraries. 43 | 44 | To install: 45 | 46 | - edit Makefile from the *fortran* folder for you needs 47 | - run `make` 48 | - check that *emc_gen* and *emc_calc* are in your path `$PATH` (to print the `$PATH` variable do `echo $PATH`) 49 | - enjoy the results! 50 | 51 | NOTE: `emc.py` uses STENCIL=3 by default. It is possible to use STENCIL=5. For that purpose change the third line in `emc.py` file from `STENCIL=3` to `STENCIL=5`. 52 | 53 | ## Input file structure 54 | 55 | ```bash 56 | 0.000 0.000 0.000 ! K-POINT in the reciprocal crystal coord. (3 floats) 57 | 0.01 ! step size in 1/Bohr units (1 float) 58 | 81 ! band number, (1 integer) 59 | V ! program identifier (1 char) 60 | 6.291999817 0.000000000 0.000000000 ! direct lattice vectors (3 floats) 61 | 0.755765092 7.652872670 0.000000000 ! direct lattice vectors (3 floats) 62 | 0.462692761 3.245907103 14.032346772 ! direct lattice vectors (3 floats) 63 | ``` 64 | 65 | - **band number**. If *CRYSTAL* is employed, band number should be set to **1**. Helper script `cry-getE.pl` reads-in the desired band number ([see below](#toc_8)). For *VASP* valence band number can be obtained as a half of the `NELECT` variable from the *OUTCAR* file (for non spin-polarized calculations). 66 | - **program identifier**: `C` for *CRYSTAL* or `V` for *VASP*. (TODO: Quantum Espresso) 67 | - **direct lattice components** in *CRYSTAL* can be found in the SCF output under: `DIRECT LATTICE VECTORS COMPON. (A.U.)`, in *VASP* in the *OUTCAR* under: `direct lattice vectors`. 68 | 69 | ## Usage 70 | 71 | 1. Run SCF. 72 | 1. Generate k-point grid (in *KPOINT* file): 73 | - Python version: `emc.py input_file` 74 | - FORTRAN version: `emc_gen`. Note: FORTRAN version requires input file to be named `inp` 75 | 1. Run non-self consistent calculation using obtained k-point grid: 76 | - in the case of CRYSTAL: run helper script cry-getE.pl (see below) 77 | - in the case of VASP: set `ICHARG=11` in the *INCAR*. Don't forget to copy *CHGCAR* file from the converged SCF run 78 | 1. Calculate effective masses and principal directions using *EIGENVAL* file generated in previous step: 79 | - Python version: `emc.py input_file EIGENVAL_file` 80 | - FORTRAN version: `emc_calc`. Current folder should contain both *inp* and *EIGENVAL* files 81 | 82 | ### Helper script for CRYSTAL: cry-getE.pl 83 | 84 | In case of *CRYSTAL*, *cry-getE.pl* script should be used in order to obtain file with the energies on the grid. The script takes two k-points at a time and runs band structure calculations (using *runprop* script from the *CRYSTAL* package). 85 | 86 | *cry-getE.pl* has the following command line options: 87 | 88 | - `-f` SCF output filename (.f98) 89 | - `-b` band number 90 | 91 | Example: `cry-getE.pl -f ../input.f98 -b 131` 92 | 93 | Note that ```runprop``` needs to be in the current ```$PATH```, otherwise script will quit. 94 | 95 | ## Usage with CASTEP 96 | *Contribution by Genadi Naydenov* 97 | 98 | 1. Create an input file (let's say emc-input). Below is an example of emc-input: 99 | 100 | ```bash 101 | 0.000 0.000 0.000 ! K-POINT in the reciprocal crystal coord. (3 floats) 102 | 0.01 ! step size in 1/Bohr units (1 float) 103 | 17 ! band number, (1 integer) 104 | P ! program identifier (1 char) - P is the CASTEP identifier 105 | 6.291999817 0.000000000 0.000000000 ! direct lattice vectors in Angs (3 floats) 106 | 0.755765092 7.652872670 0.000000000 ! direct lattice vectors in Angs (3 floats) 107 | 0.462692761 3.245907103 14.032346772 ! direct lattice vectors in Angs (3 floats) 108 | ``` 109 | 2. Run `./emc.py emc-input`. This will generate a `KPOINTS` file, which contains a list of k-points. 110 | 3. Copy the fractional coordinates of the k-points from KPOINTS and paste them into a kpoints_list block in .cell. Example of the block: 111 | 112 | ```bash 113 | %BLOCK SPECTRAL_KPOINTS_LIST 114 | 115 | *paste k-points list here* 116 | 117 | %ENDBLOCK SPECTRAL_KPOINTS_LIST 118 | ``` 119 | 120 | 4. Run a spectral calculation in CASTEP. 121 | 5. Once the spectral calculation is done, use `./emc.py emc-input .bands` to obtain the effective mass for the desired band. You can change the band number and repeat step 5 to calculate the effective mass for a different band. 122 | 123 | ## Running tests 124 | 125 | To run tests, in the distribution directory run: 126 | `python -m unittest discover` 127 | 128 | Tests are located in the *test* folder. 129 | 130 | ## Authors 131 | 132 | Alexandr Fonari and Christopher Sutton 133 | If you have any questions or suggestions don't hesitate to contact us at: alexandr[dot]fonari[nospam]gmail.com or csutton[nospam]gatech.edu. You can also [submit as issue](https://github.com/alexandr-fonari/emc/issues/new). 134 | 135 | ## License: MIT 136 | 137 | Copyright (c) 2012, Alexandr Fonari, Christopher Sutton 138 | Cite as: "Effective Mass Calculator, A. Fonari, C. Sutton, (2012)." 139 | 140 | 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: 141 | 142 | The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software. 143 | 144 | 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. 145 | -------------------------------------------------------------------------------- /README.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/afonari/emc/33e5214133cacff3dd06216c21e51f294cfb3538/README.pdf -------------------------------------------------------------------------------- /contrib/cry-getE.pl: -------------------------------------------------------------------------------- 1 | #!/usr/bin/perl 2 | 3 | # VERSION 1.5 4 | # 5 | # 6 | use strict; 7 | use Data::Dumper; 8 | use Getopt::Long; 9 | $Getopt::Long::ignorecase = 1; 10 | use File::Copy; 11 | 12 | use constant H2EV => 27.21138505; # 13 | use constant ISS => 10000; # shrinking factor 14 | # use constant NKPOINTS => 61; # 15 | 16 | my ($opt_help, $opt_f9, $opt_nband); 17 | 18 | GetOptions('f=s' => \$opt_f9, 'b=i' => \$opt_nband); 19 | 20 | if(!$opt_f9) 21 | { 22 | print "Please input SCF.f9\n"; 23 | $opt_help = 1; 24 | } 25 | 26 | if(!$opt_nband) 27 | { 28 | print "Please input band number\n"; 29 | $opt_help = 1; 30 | } 31 | 32 | if($opt_help) 33 | { 34 | print <& /dev/null") == 0 or die "runprop09 is not in \$PATH (`which` failed): $!"; 47 | 48 | my $band = $opt_nband; 49 | print "Will use band = $band\n"; 50 | 51 | open( my $kpoints_fh, "<", "KPOINTS" ) || die "Can't open KPOINTS file: $!"; 52 | 53 | <$kpoints_fh>; # title 54 | my $NKPOINTS = <$kpoints_fh> + 0; # make it int 55 | <$kpoints_fh>; # Reciprocal 56 | 57 | open( my $eigenval_fh, ">", "EIGENVAL" ) || die "$!\n"; 58 | print $eigenval_fh "$band\n"; 59 | print $eigenval_fh "LINE\n"; 60 | print $eigenval_fh "LINE\n"; 61 | print $eigenval_fh "LINE\n"; 62 | print $eigenval_fh "LINE\n"; 63 | print $eigenval_fh "1 1 1\n"; 64 | 65 | 66 | for(my $i = 1; $i <= $NKPOINTS; $i++) 67 | { 68 | open( my $band_fh, ">", "input.d3" ) || die "Can't open input file: $!"; 69 | 70 | print $band_fh "RDFMWF\n"; 71 | print $band_fh "BAND\n"; 72 | print $band_fh "For k-point (CART): TODO\n"; 73 | print $band_fh "1 ".ISS." 2 $band $band 1 0\n"; 74 | 75 | my @v1; 76 | ($v1[1], $v1[2], $v1[3]) = (<$kpoints_fh> =~ m/^\s*(-*\d+\.\d+)\s+(-*\d+\.\d+)\s+(-*\d+\.\d+)/); 77 | 78 | my @v2; 79 | if($i == $NKPOINTS) 80 | { 81 | ($v2[1], $v2[2], $v2[3]) = (0.0, 0.0, 0.0) 82 | } 83 | else 84 | { 85 | ($v2[1], $v2[2], $v2[3]) = (<$kpoints_fh> =~ m/^\s*(-*\d+\.\d+)\s+(-*\d+\.\d+)\s+(-*\d+\.\d+)/); 86 | $i++; 87 | } 88 | 89 | print $band_fh sprintf("%5d %5d %5d %5d %5d %5d\n", $v1[1]*ISS, $v1[2]*ISS, $v1[3]*ISS, $v2[1]*ISS, $v2[2]*ISS, $v2[3]*ISS); 90 | print $band_fh "END\n"; 91 | close($band_fh); 92 | 93 | print "\n\n\nrunning $i of ".$NKPOINTS.":\n\n"; 94 | print `cat input.d3`; 95 | print "\n\n"; 96 | copy($opt_f9,"input.f98") or die "Copy of $opt_f9 to ./input.f9 failed: $!"; 97 | `runprop09 input input`; 98 | #`cat input.d3 > BAND-$i`; 99 | #`cat input_input_dat.BAND >> BAND-$i`; 100 | 101 | open( my $out_fh, "<", "input_input.outp" ) || die "Can't open file: $!"; 102 | while(<$out_fh>) 103 | { 104 | if(/CARTESIAN COORD/){ print; } 105 | if(/POINTS/){ print; } 106 | } 107 | close($out_fh); 108 | 109 | open( my $bandout_fh, "<", "input_input_dat.BAND" ) || die "Can't open file: $!"; 110 | my $c = 0; 111 | while(my $line = <$bandout_fh>) 112 | { 113 | if($line =~ /^\s+([-+\d\.E]+)\s+([-+\d\.E]+)\s+$/) 114 | { 115 | my $line1=''; 116 | if( $c == 0){ 117 | $line1 = sprintf("%5f %5f %5f\n", $v1[1], $v1[2], $v1[3]); 118 | $c++; 119 | }else{ 120 | $line1 = sprintf("%5f %5f %5f\n", $v2[1], $v2[2], $v2[3]) 121 | } 122 | print; 123 | # $line = <$bandout_fh>; 124 | print $eigenval_fh "\n"; 125 | print $eigenval_fh $line1; 126 | print $eigenval_fh "1 ".sprintf("%15.10f\n", $2*H2EV); # to eVs 127 | } 128 | } 129 | close($bandout_fh); 130 | } 131 | 132 | print "\n\ndone.\n"; 133 | close($eigenval_fh); 134 | -------------------------------------------------------------------------------- /contrib/cry09-p.pbs: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | #PBS -j oe 3 | #PBS -N Name 4 | #PBS -l nodes=1:ppn=1 5 | #PBS -l pmem=1200mb 6 | #PBS -q queue_name 7 | #PBS -l walltime=10:00:00 8 | #PBS -V 9 | 10 | #PBS -M firstname.lastname@gatech.edu 11 | #PBS -m abe 12 | 13 | #environment for Intel and MPI libraries 14 | 15 | export PATH=/usr/local/packages/intel/compiler/11.1.059/bin/intel64/:$PATH 16 | export LD_LIBRARY_PATH=/usr/local/packages/intel/compiler/11.1.059/lib/intel64/:/usr/local/packages/intel/mkl/10.3/lib/intel64:$LD_LIBRARY_PATH 17 | 18 | mpi=/usr/local/packages/openmpi/1.4.3/intel-11.1.059/ 19 | 20 | export PATH=$mpi/bin:$PATH 21 | export LD_LIBRARY_PATH=$mpi/lib:$LD_LIBRARY_PATH 22 | 23 | ## Crystal environment (sets scratch directory too) 24 | source /opt/Crystal09/utils09/cry2k9.bashrc 25 | 26 | # 27 | # run the job 28 | # 29 | cd ${PBS_O_WORKDIR} 30 | 31 | #cat ${PBS_NODEFILE} 32 | 33 | # light it up! 34 | # -b band number (search for N. OF ELECTRONS PER CELL in the output of SCF run) 35 | # and divide by 2 in the case of non-polarized calculation) 36 | # -f f9 file from the SCF converged run 37 | /opt/emc/cry-getE.pl -f ../input.f9 -b 300 > em.out 38 | -------------------------------------------------------------------------------- /emc.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | 3 | EMC_VERSION = '1.51py' 4 | STENCIL = 3 # or 5 5 | # 6 | ################################################################################################### 7 | # 8 | # STENCILS for finite difference 9 | # 10 | # three-point stencil 11 | st3 = [] 12 | st3.append([0.0, 0.0, 0.0]); # 0 13 | st3.append([-1.0, 0.0, 0.0]); st3.append([1.0, 0.0, 0.0]); # dx 1-2 14 | st3.append([0.0, -1.0, 0.0]); st3.append([0.0, 1.0, 0.0]) # dy 3-4 15 | st3.append([0.0, 0.0, -1.0]); st3.append([0.0, 0.0, 1.0]) # dz 5-6 16 | st3.append([-1.0, -1.0, 0.0]); st3.append([1.0, 1.0, 0.0]); st3.append([1.0, -1.0, 0.0]); st3.append([-1.0, 1.0, 0.0]); # dxdy 7-10 17 | st3.append([-1.0, 0.0, -1.0]); st3.append([1.0, 0.0, 1.0]); st3.append([1.0, 0.0, -1.0]); st3.append([-1.0, 0.0, 1.0]); # dxdz 11-14 18 | st3.append([0.0, -1.0, -1.0]); st3.append([0.0, 1.0, 1.0]); st3.append([0.0, 1.0, -1.0]); st3.append([0.0, -1.0, 1.0]); # dydz 15-18 19 | # 20 | # five-point stencil 21 | st5 = [] 22 | st5.append([0.0, 0.0, 0.0]) 23 | # 24 | a = [-2,-1,1,2] 25 | for i in range(len(a)): #dx 26 | st5.append([float(a[i]), 0., 0.]) 27 | # 28 | for i in range(len(a)): #dy 29 | st5.append([0., float(a[i]), 0.]) 30 | # 31 | for i in range(len(a)): #dz 32 | st5.append([0., 0., float(a[i])]) 33 | # 34 | for i in range(len(a)): 35 | i1=float(a[i]) 36 | for j in range(len(a)): 37 | j1=float(a[j]) 38 | st5.append([j1, i1, 0.]) # dxdy 39 | # 40 | for i in range(len(a)): 41 | i1=float(a[i]) 42 | for j in range(len(a)): 43 | j1=float(a[j]) 44 | st5.append([j1, 0., i1,]) # dxdz 45 | # 46 | for i in range(len(a)): 47 | i1=float(a[i]) 48 | for j in range(len(a)): 49 | j1=float(a[j]) 50 | st5.append([0., j1, i1]) # dydz 51 | # 52 | # CONSTANTS 53 | # 54 | Bohr = 0.52917721092 55 | # 56 | ####### FUNCTIONS and __main__ ################################################################## 57 | # 58 | def MAT_m_VEC(m, v): 59 | p = [ 0.0 for i in range(len(v)) ] 60 | for i in range(len(m)): 61 | assert len(v) == len(m[i]), 'Length of the matrix row is not equal to the length of the vector' 62 | p[i] = sum( [ m[i][j]*v[j] for j in range(len(v)) ] ) 63 | return p 64 | 65 | def T(m): 66 | p = [[ m[i][j] for i in range(len( m[j] )) ] for j in range(len( m )) ] 67 | return p 68 | 69 | def N(v): 70 | max_ = 0. 71 | for item in v: 72 | if abs(item) > abs(max_): max_ = item 73 | 74 | return [ item/max_ for item in v ] 75 | 76 | def DET_3X3(m): 77 | assert len(m) == 3, 'Matrix should be of the size 3 by 3' 78 | return m[0][0]*m[1][1]*m[2][2] + m[1][0]*m[2][1]*m[0][2] + m[2][0]*m[0][1]*m[1][2] - \ 79 | m[0][2]*m[1][1]*m[2][0] - m[2][1]*m[1][2]*m[0][0] - m[2][2]*m[0][1]*m[1][0] 80 | 81 | def SCALE_ADJOINT_3X3(m, s): 82 | a = [[0.0 for i in range(3)] for j in range(3)] 83 | 84 | a[0][0] = (s) * (m[1][1] * m[2][2] - m[1][2] * m[2][1]) 85 | a[1][0] = (s) * (m[1][2] * m[2][0] - m[1][0] * m[2][2]) 86 | a[2][0] = (s) * (m[1][0] * m[2][1] - m[1][1] * m[2][0]) 87 | 88 | a[0][1] = (s) * (m[0][2] * m[2][1] - m[0][1] * m[2][2]) 89 | a[1][1] = (s) * (m[0][0] * m[2][2] - m[0][2] * m[2][0]) 90 | a[2][1] = (s) * (m[0][1] * m[2][0] - m[0][0] * m[2][1]) 91 | 92 | a[0][2] = (s) * (m[0][1] * m[1][2] - m[0][2] * m[1][1]) 93 | a[1][2] = (s) * (m[0][2] * m[1][0] - m[0][0] * m[1][2]) 94 | a[2][2] = (s) * (m[0][0] * m[1][1] - m[0][1] * m[1][0]) 95 | 96 | return a 97 | 98 | def INVERT_3X3(m): 99 | tmp = 1.0/DET_3X3(m) 100 | return SCALE_ADJOINT_3X3(m, tmp) 101 | 102 | def IS_SYMMETRIC(m): 103 | for i in range(len(m)): 104 | for j in range(len(m[i])): 105 | if m[i][j] != m[j][i]: return False # automatically checks square-shape 106 | 107 | return True 108 | 109 | def jacobi(ainput): 110 | # from NWChem/contrib/python/mathutil.py 111 | # possible need to rewrite due to licensing issues 112 | # 113 | from math import sqrt 114 | # 115 | a = [[ ainput[i][j] for i in range(len( ainput[j] )) ] for j in range(len( ainput )) ] # copymatrix 116 | n = len(a) 117 | m = len(a[0]) 118 | if n != m: 119 | raise 'jacobi: Matrix must be square' 120 | # 121 | for i in range(n): 122 | for j in range(m): 123 | if a[i][j] != a[j][i]: 124 | raise 'jacobi: Matrix must be symmetric' 125 | # 126 | tolmin = 1e-14 127 | tol = 1e-4 128 | # 129 | v = [[0.0 for i in range(n)] for j in range(n)] # zeromatrix 130 | for i in range(n): 131 | v[i][i] = 1.0 132 | # 133 | maxd = 0.0 134 | for i in range(n): 135 | maxd = max(abs(a[i][i]),maxd) 136 | # 137 | for iter in range(50): 138 | nrot = 0 139 | for i in range(n): 140 | for j in range(i+1,n): 141 | aii = a[i][i] 142 | ajj = a[j][j] 143 | daij = abs(a[i][j]) 144 | if daij > tol*maxd: # Screen small elements 145 | nrot = nrot + 1 146 | s = aii - ajj 147 | ds = abs(s) 148 | if daij > (tolmin*ds): # Check for sufficient precision 149 | if (tol*daij) > ds: 150 | c = s = 1/sqrt(2.) 151 | else: 152 | t = a[i][j]/s 153 | u = 0.25/sqrt(0.25+t*t) 154 | c = sqrt(0.5+u) 155 | s = 2.*t*u/c 156 | # 157 | for k in range(n): 158 | u = a[i][k] 159 | t = a[j][k] 160 | a[i][k] = s*t + c*u 161 | a[j][k] = c*t - s*u 162 | # 163 | for k in range(n): 164 | u = a[k][i] 165 | t = a[k][j] 166 | a[k][i] = s*t + c*u 167 | a[k][j]= c*t - s*u 168 | # 169 | for k in range(n): 170 | u = v[i][k] 171 | t = v[j][k] 172 | v[i][k] = s*t + c*u 173 | v[j][k] = c*t - s*u 174 | # 175 | a[j][i] = a[i][j] = 0.0 176 | maxd = max(maxd,abs(a[i][i]),abs(a[j][j])) 177 | # 178 | if nrot == 0 and tol <= tolmin: 179 | break 180 | tol = max(tolmin,tol*0.99e-2) 181 | # 182 | if nrot != 0: 183 | print 'jacobi: [WARNING] Jacobi iteration did not converge in 50 passes!' 184 | # 185 | # Sort eigenvectors and values into increasing order 186 | e = [0.0 for i in range(n)] # zerovector 187 | for i in range(n): 188 | e[i] = a[i][i] 189 | for j in range(i): 190 | if e[j] > e[i]: 191 | (e[i],e[j]) = (e[j],e[i]) 192 | (v[i],v[j]) = (v[j],v[i]) 193 | # 194 | return (v,e) 195 | # 196 | def cart2frac(basis, v): 197 | return MAT_m_VEC( T(INVERT_3X3(basis)), v ) 198 | 199 | def fd_effmass_st3(e, h): 200 | m = [[0.0 for i in range(3)] for j in range(3)] 201 | m[0][0] = (e[1] - 2.0*e[0] + e[2])/h**2 202 | m[1][1] = (e[3] - 2.0*e[0] + e[4])/h**2 203 | m[2][2] = (e[5] - 2.0*e[0] + e[6])/h**2 204 | 205 | m[0][1] = (e[7] + e[8] - e[9] - e[10])/(4.0*h**2) 206 | m[0][2] = (e[11] + e[12] - e[13] - e[14])/(4.0*h**2) 207 | m[1][2] = (e[15] + e[16] - e[17] - e[18])/(4.0*h**2) 208 | 209 | # symmetrize 210 | m[1][0] = m[0][1] 211 | m[2][0] = m[0][2] 212 | m[2][1] = m[1][2] 213 | # 214 | print '-> fd_effmass_st3: Effective mass tensor:\n' 215 | for i in range(len(m)): 216 | print '%15.8f %15.8f %15.8f' % (m[i][0], m[i][1], m[i][2]) 217 | print '' 218 | # 219 | return m 220 | 221 | def fd_effmass_st5(e, h): 222 | m = [[0.0 for i in range(3)] for j in range(3)] 223 | # 224 | m[0][0] = (-(e[1]+e[4]) + 16.0*(e[2]+e[3]) - 30.0*e[0])/(12.0*h**2) 225 | m[1][1] = (-(e[5]+e[8]) + 16.0*(e[6]+e[7]) - 30.0*e[0])/(12.0*h**2) 226 | m[2][2] = (-(e[9]+e[12]) + 16.0*(e[10]+e[11]) - 30.0*e[0])/(12.0*h**2) 227 | # 228 | m[0][1] = (-63.0*(e[15]+e[20]+e[21]+e[26]) + 63.0*(e[14]+e[17]+e[27]+e[24]) \ 229 | +44.0*(e[16]+e[25]-e[13]-e[28]) + 74.0*(e[18]+e[23]-e[19]-e[22]))/(600.0*h**2) 230 | m[0][2] = (-63.0*(e[31]+e[36]+e[37]+e[42]) + 63.0*(e[30]+e[33]+e[43]+e[40]) \ 231 | +44.0*(e[32]+e[41]-e[29]-e[44]) + 74.0*(e[34]+e[39]-e[35]-e[38]))/(600.0*h**2) 232 | m[1][2] = (-63.0*(e[47]+e[52]+e[53]+e[58]) + 63.0*(e[46]+e[49]+e[59]+e[56]) \ 233 | +44.0*(e[48]+e[57]-e[45]-e[60]) + 74.0*(e[50]+e[55]-e[51]-e[54]))/(600.0*h**2) 234 | # 235 | # symmetrize 236 | m[1][0] = m[0][1] 237 | m[2][0] = m[0][2] 238 | m[2][1] = m[1][2] 239 | # 240 | print '-> fd_effmass_st5: Effective mass tensor:\n' 241 | for i in range(3): 242 | print '%15.8f %15.8f %15.8f' % (m[i][0], m[i][1], m[i][2]) 243 | print '' 244 | # 245 | return m 246 | 247 | def generate_kpoints(kpt_frac, st, h, prg, basis): 248 | from math import pi 249 | # 250 | # working in the reciprocal space 251 | m = INVERT_3X3(T(basis)) 252 | basis_r = [[ m[i][j]*2.0*pi for j in range(3) ] for i in range(3) ] 253 | # 254 | kpt_rec = MAT_m_VEC(T(basis_r), kpt_frac) 255 | print '-> generate_kpoints: K-point in reciprocal coordinates: %5.3f %5.3f %5.3f' % (kpt_rec[0], kpt_rec[1], kpt_rec[2]) 256 | # 257 | if prg == 'V' or prg == 'P': 258 | h = h*(1/Bohr) # [1/A] 259 | # 260 | kpoints = [] 261 | for i in range(len(st)): 262 | k_c_ = [ kpt_rec[j] + st[i][j]*h for j in range(3) ] # getting displaced k points in Cartesian coordinates 263 | k_f = cart2frac(basis_r, k_c_) 264 | kpoints.append( [k_f[0], k_f[1], k_f[2]] ) 265 | # 266 | return kpoints 267 | 268 | def parse_bands_CASTEP(eigenval_fh, band, diff2_size, debug=False): 269 | 270 | # Number of k-points X 271 | nkpt = int(eigenval_fh.readline().strip().split()[3]) 272 | 273 | # Number of spin components X 274 | spin_components = float(eigenval_fh.readline().strip().split()[4]) 275 | 276 | # Number of electrons X.00 Y.00 277 | tmp = eigenval_fh.readline().strip().split() 278 | if spin_components == 1: 279 | nelec = int(float(tmp[3])) 280 | n_electrons_down = None 281 | elif spin_components == 2: 282 | nelec = [float(tmp[3])] 283 | n_electrons_down = int(float(tmp[4])) 284 | 285 | # Number of eigenvalues X 286 | nband = int(eigenval_fh.readline().strip().split()[3]) 287 | 288 | energies = [] 289 | # Get eigenenergies and unit cell from .bands file 290 | while True: 291 | line = eigenval_fh.readline() 292 | if not line: 293 | break 294 | # 295 | if 'Spin component 1' in line: 296 | for i in range(1, nband + 1): 297 | energy = float(eigenval_fh.readline().strip()) 298 | if band == i: 299 | energies.append(energy) 300 | 301 | return energies 302 | 303 | def parse_EIGENVAL_VASP(eigenval_fh, band, diff2_size, debug=False): 304 | ev2h = 1.0/27.21138505 305 | eigenval_fh.seek(0) # just in case 306 | eigenval_fh.readline() 307 | eigenval_fh.readline() 308 | eigenval_fh.readline() 309 | eigenval_fh.readline() 310 | eigenval_fh.readline() 311 | # 312 | nelec, nkpt, nband = [int(s) for s in eigenval_fh.readline().split()] 313 | if debug: print 'From EIGENVAL: Number of the valence band is %d (NELECT/2)' % (nelec/2) 314 | if band > nband: 315 | print 'Requested band (%d) is larger than total number of the calculated bands (%d)!' % (band, nband) 316 | sys.exit(1) 317 | 318 | energies = [] 319 | for i in range(diff2_size): 320 | eigenval_fh.readline() # empty line 321 | eigenval_fh.readline() # k point coordinates 322 | for j in range(1, nband+1): 323 | line = eigenval_fh.readline() 324 | if band == j: 325 | energies.append(float(line.split()[1])*ev2h) 326 | 327 | if debug: print '' 328 | return energies 329 | # 330 | def parse_nscf_PWSCF(eigenval_fh, band, diff2_size, debug=False): 331 | ev2h = 1.0/27.21138505 332 | eigenval_fh.seek(0) # just in case 333 | engrs_at_k = [] 334 | energies = [] 335 | # 336 | while True: 337 | line = eigenval_fh.readline() 338 | if not line: 339 | break 340 | # 341 | if "End of band structure calculation" in line: 342 | for i in range(diff2_size): 343 | # 344 | while True: 345 | line = eigenval_fh.readline() 346 | if "occupation numbers" in line: 347 | break 348 | # 349 | if "k =" in line: 350 | a = [] # energies at a k-point 351 | eigenval_fh.readline() # empty line 352 | # 353 | while True: 354 | line = eigenval_fh.readline() 355 | if line.strip() == "": # empty line 356 | break 357 | # 358 | a.extend(line.strip().split()) 359 | # 360 | #print a 361 | assert len(a) <= band, 'Length of the energies array at a k-point is smaller than band param' 362 | energies.append(float(a[band-1])*ev2h) 363 | # 364 | #print engrs_at_k 365 | return energies 366 | # 367 | def parse_inpcar(inpcar_fh, debug=False): 368 | import sys 369 | import re 370 | # 371 | kpt = [] # k-point at which eff. mass in reciprocal reduced coords (3 floats) 372 | stepsize = 0.0 # stepsize for finite difference (1 float) in Bohr 373 | band = 0 # band for which eff. mass is computed (1 int) 374 | prg = '' # program identifier (1 char) 375 | basis = [] # basis vectors in cartesian coords (3x3 floats), units depend on the program identifier 376 | # 377 | inpcar_fh.seek(0) # just in case 378 | p = re.search(r'^\s*(-*\d+\.\d+)\s+(-*\d+\.\d+)\s+(-*\d+\.\d+)', inpcar_fh.readline()) 379 | if p: 380 | kpt = [float(p.group(1)), float(p.group(2)), float(p.group(3))] 381 | if debug: print "Found k point in the reduced reciprocal space: %5.3f %5.3f %5.3f" % (kpt[0], kpt[1], kpt[2]) 382 | else: 383 | print "Was expecting k point on the line 0 (3 floats), didn't get it, exiting..." 384 | sys.exit(1) 385 | 386 | p = re.search(r'^\s*(\d+\.\d+)', inpcar_fh.readline()) 387 | if p: 388 | stepsize = float(p.group(1)) 389 | if debug: print "Found stepsize of: %5.3f (1/Bohr)" % stepsize 390 | else: 391 | print "Was expecting a stepsize on line 1 (1 float), didn't get it, exiting..." 392 | sys.exit(1) 393 | 394 | p = re.search(r'^\s*(\d+)', inpcar_fh.readline()) 395 | if p: 396 | band = int(p.group(1)) 397 | if debug: print "Requested band is : %5d" % band 398 | else: 399 | print "Was expecting band number on line 2 (1 int), didn't get it, exiting..." 400 | sys.exit(1) 401 | 402 | p = re.search(r'^\s*(\w)', inpcar_fh.readline()) 403 | if p: 404 | prg = p.group(1) 405 | if debug: print "Program identifier is: %5c" % prg 406 | else: 407 | print "Was expecting program identifier on line 3 (1 char), didn't get it, exiting..." 408 | sys.exit(1) 409 | 410 | for i in range(3): 411 | p = re.search(r'^\s*(-*\d+\.\d+)\s+(-*\d+\.\d+)\s+(-*\d+\.\d+)', inpcar_fh.readline()) 412 | if p: 413 | basis.append([float(p.group(1)), float(p.group(2)), float(p.group(3))]) 414 | 415 | if debug: 416 | print "Real space basis:" 417 | for i in range(len(basis)): 418 | print '%9.7f %9.7f %9.7f' % (basis[i][0], basis[i][1], basis[i][2]) 419 | 420 | if debug: print '' 421 | 422 | return kpt, stepsize, band, prg, basis 423 | 424 | def get_eff_masses(m, basis): 425 | # 426 | vecs_cart = [[0.0 for i in range(3)] for j in range(3)] 427 | vecs_frac = [[0.0 for i in range(3)] for j in range(3)] 428 | vecs_n = [[0.0 for i in range(3)] for j in range(3)] 429 | # 430 | eigvec, eigval = jacobi(m) 431 | # 432 | for i in range(3): 433 | vecs_cart[i] = eigvec[i] 434 | vecs_frac[i] = cart2frac(basis, eigvec[i]) 435 | vecs_n[i] = N(vecs_frac[i]) 436 | # 437 | em = [ 1.0/eigval[i] for i in range(len(eigval)) ] 438 | return em, vecs_cart, vecs_frac, vecs_n 439 | # 440 | if __name__ == "__main__": 441 | import sys 442 | import re 443 | import datetime 444 | import time 445 | filename = 'emcpy.out_'+str(int(time.time())) 446 | print 'Redirecting output to '+filename 447 | sys.stdout = open(filename, 'w') 448 | # 449 | if STENCIL == 3: 450 | fd_effmass = fd_effmass_st3 451 | st = st3 452 | elif STENCIL == 5: 453 | fd_effmass = fd_effmass_st5 454 | st = st5 455 | else: 456 | print 'main: [ERROR] Wrong value for STENCIL, should be 3 or 5.' 457 | sys.exit(1) 458 | # 459 | print 'Effective mass calculator '+EMC_VERSION 460 | print 'Stencil: '+str(STENCIL) 461 | print 'License: MIT' 462 | print 'Developed by: Alexandr Fonari and Chris Sutton' 463 | print 'Started at: '+datetime.datetime.now().strftime("%Y-%m-%d %H:%M")+'\n' 464 | # 465 | if len(sys.argv) == 1: 466 | print "Run as:" 467 | print " %s input.in [output.out]" % sys.argv[0] 468 | print "" 469 | sys.exit(1) 470 | inpcar_fn = sys.argv[1] 471 | # 472 | try: 473 | inpcar_fh = open(inpcar_fn, 'r') 474 | except IOError: 475 | sys.exit("Couldn't open input file "+inpcar_fn+", exiting...\n") 476 | # 477 | print "Contents of the "+inpcar_fn+" file:\n" 478 | print inpcar_fh.read() 479 | print "" 480 | print "==========" 481 | print "" 482 | # 483 | kpt, stepsize, band, prg, basis = parse_inpcar(inpcar_fh) 484 | # 485 | output_fn = None 486 | if len(sys.argv) > 2: 487 | output_fn = sys.argv[2] 488 | try: 489 | output_fh = open(output_fn, 'r') 490 | except IOError: 491 | sys.exit("Couldn't open input file "+output_fn+", exiting...\n") 492 | # 493 | if output_fn: 494 | print 'Successfully opened '+output_fn+', preparing to parse it...\n' 495 | # 496 | energies = [] 497 | if prg.upper() == 'V' or prg.upper() == 'C': 498 | energies = parse_EIGENVAL_VASP(output_fh, band, len(st)) 499 | m = fd_effmass(energies, stepsize) 500 | # 501 | if prg.upper() == 'Q': 502 | energies = parse_nscf_PWSCF(output_fh, band, len(st)) 503 | m = fd_effmass(energies, stepsize) 504 | # 505 | if prg.upper() == 'P': 506 | energies = parse_bands_CASTEP(output_fh, band, len(st)) 507 | m = fd_effmass(energies, stepsize) 508 | # 509 | masses, vecs_cart, vecs_frac, vecs_n = get_eff_masses(m, basis) 510 | print 'Principle effective masses and directions:\n' 511 | for i in range(3): 512 | print 'Effective mass (%d): %12.3f' % (i, masses[i]) 513 | print 'Original eigenvectors: %7.5f %7.5f %7.5f' % (vecs_cart[i][0], vecs_cart[i][1], vecs_cart[i][2]) 514 | print 'Normal fractional coordinates: %7.5f %7.5f %7.5f\n' % (vecs_n[i][0], vecs_n[i][1], vecs_n[i][2]) 515 | # 516 | else: 517 | print 'No output file provided, entering the Generation regime...\n' 518 | # 519 | if prg.upper() == "C" and band != 1: 520 | print " Band should be set to 1 for CRYSTAL calculations," 521 | print " desired band number is set as a parameter (-b) for cry-getE.pl script." 522 | print "" 523 | sys.exit(1) 524 | # 525 | kpoints = generate_kpoints(kpt, st, stepsize, prg, basis) 526 | kpoints_fh = open('KPOINTS', 'w') 527 | kpoints_fh.write("EMC "+EMC_VERSION+"\n") 528 | kpoints_fh.write("%d\n" % len(st)) 529 | kpoints_fh.write("Reciprocal\n") 530 | # 531 | for i, kpt in enumerate(kpoints): 532 | kpoints_fh.write( '%15.10f %15.10f %15.10f 0.01\n' % (kpt[0], kpt[1], kpt[2]) ) 533 | # 534 | kpoints_fh.close() 535 | print 'KPOINTS file has been generated in the current directory...\n' 536 | -------------------------------------------------------------------------------- /emc_1.0.tar.gz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/afonari/emc/33e5214133cacff3dd06216c21e51f294cfb3538/emc_1.0.tar.gz -------------------------------------------------------------------------------- /fortran/Makefile: -------------------------------------------------------------------------------- 1 | LAPACKLIBS=-llapack -lblas # [for Mac os] comment this line if you are not using LAPACK. 2 | # On systems with a FORTRAN (not f2c'ed) version of LAPACK, -lf2c is 3 | # not necessary; on others, -lf2c is equivalent to -lF77 -lI77 4 | 5 | #LAPACKLIBS=-L/usr/local/atlas/lib -llapack -lcblas -lf77blas -latlas -lf2c # This works with the ATLAS updated lapack and Linux_P4SSE2 6 | # from http://www.netlib.org/atlas/archives/linux/ 7 | 8 | #LAPACKLIBS=-llapack -lgoto2 -lpthread -lf2c # This works with GotoBLAS 9 | # from http://www.tacc.utexas.edu/research-development /tacc-projects/ 10 | 11 | #LAPACKLIBS=-L/opt/intel/mkl/8.0.1/lib/32/ -lmkl_lapack -lmkl_ia32 -lguide -lf2c # This works with MKL 8.0.1 from 12 | # http://www.intel.com/cd/software/products/asmo-na/eng/perflib/mkl/index.htm 13 | 14 | #LAPACKLIBS=-L/opt/intel/Compiler/11.1/046/mkl/lib/em64t -lmkl_lapack -lmkl_intel_lp64 -lmkl_core -lmkl_sequential -lpthread 15 | 16 | LIBS=$(LAPACKLIBS) 17 | 18 | #all of these Fortran compilers work fine for cuda/cula programs 19 | #note the option for the g95 compiler 20 | FOR=gfortran 21 | 22 | all: emc_functions.o emc_gen emc_calc 23 | 24 | emc_functions.o: emc_functions.f90 25 | $(FOR) $(LIBS) -c emc_functions.f90 26 | 27 | emc_gen: emc_gen.f90 emc_functions.o 28 | $(FOR) emc_gen.f90 $(LIBS) -o emc_gen emc_functions.o 29 | 30 | emc_calc: emc_calc.f90 emc_functions.o 31 | $(FOR) emc_calc.f90 $(LIBS) -o emc_calc emc_functions.o 32 | 33 | clean: 34 | @rm -f *.o *.mod emc_calc emc_gen 35 | 36 | #end -------------------------------------------------------------------------------- /fortran/emc_calc.f90: -------------------------------------------------------------------------------- 1 | ! Copyright (c) "2012, Alexandr Fonari 2 | ! URL: https://github.com/alexandr-fonari/emc 3 | ! License: MIT License" 4 | 5 | program emc_calc ! version 1.0 6 | use emc_functions 7 | implicit none 8 | real(kind=8), parameter :: b2a = 0.52917721092d0 9 | real(kind=8), parameter :: pi = 4.d0*DATAN(1.d0) 10 | real(kind=8), parameter :: ev2h = 1.d0/27.21138505d0 11 | integer(kind=4), parameter :: nkpoints = 61 12 | integer(kind=4), parameter :: iunt = 10, ilog = 11 13 | character(len=8), parameter :: version_number = '1.5f' 14 | 15 | real(kind=8) :: get_next_eigeval, get_2nd_deriv, get_mixed_deriv1 16 | real(kind=8) :: f(3,3), g(3,3), ev(3,3), v(3), len 17 | real(kind=8) :: E(-2:2,-2:2,-2:2), m(3,3), b(3), WORK(100) 18 | real(kind=8) :: kp(3), dk 19 | integer i, i1, j, j1, ok 20 | integer(kind=4) :: itrash, count, nbands, band, A(4) 21 | character(len=1) :: prg 22 | external :: DSYEV 23 | 24 | open(unit=ilog,file='emc_calc.log',form='formatted') 25 | write(ilog,*) "Effective Mass Calculator calculator ", version_number 26 | call print_time(ilog) 27 | write(ilog,*) 28 | 29 | ! read input ######################################################## 30 | 31 | open(unit=iunt,file='inp',form='formatted') 32 | read(iunt,fmt=*) (kp(j),j=1,3) 33 | read(iunt,fmt=*) dk 34 | read(iunt,fmt=*) band 35 | read(iunt,fmt=*) prg 36 | read(iunt,*) ((f(i,j),j=1,3),i=1,3) 37 | close(iunt) 38 | 39 | if(prg .eq. 'C') then 40 | write(ilog,*) "It is Crystal - setting band to 1" 41 | band=1 42 | end if 43 | 44 | ! g = inverse(transpose(f)), will do it in two steps 45 | g=f 46 | g=transpose(g) 47 | call inverse(g, 3) 48 | g=g*2.d0*pi 49 | 50 | write(ilog,*) "direct lattice vectors reciprocal lattice vectors" 51 | do i=1,3 52 | write(ilog,"(3F10.6,A,3F10.6)") , (f(i,j), j=1,3), " ", (g(i,j), j=1,3) 53 | end do 54 | write(ilog,*) 55 | 56 | ! read EIGENVAL ########################################### 57 | 58 | open(unit=iunt,file='EIGENVAL',form='formatted') 59 | 60 | read(iunt,fmt=*) 61 | read(iunt,fmt=*) 62 | read(iunt,fmt=*) 63 | read(iunt,fmt=*) 64 | read(iunt,fmt=*) 65 | read(iunt,fmt=*) itrash, itrash, nbands 66 | 67 | write(ilog,"(A,2I5,F10.6)") "nbands, band, dk: ", nbands, band, dk 68 | write(ilog,"(A,3F10.6)") "k-point in reciprocal space:", (kp(j), j=1,3) 69 | write(ilog,*) 70 | 71 | E(0,0,0) = get_next_eigeval(iunt, band, nbands) 72 | 73 | ! http://stackoverflow.com/questions/9791001/loop-in-fortran-from-a-list 74 | A = (/ -2, -1, 1, 2 /) 75 | ! x 76 | do i = 1, size(A) 77 | i1 = A(i) 78 | E(i1,0,0) = get_next_eigeval(iunt, band, nbands) 79 | end do 80 | 81 | ! y 82 | do i = 1, size(A) 83 | i1 = A(i) 84 | E(0,i1,0) = get_next_eigeval(iunt, band, nbands) 85 | end do 86 | 87 | ! z 88 | do i = 1, size(A) 89 | i1 = A(i) 90 | E(0,0,i1) = get_next_eigeval(iunt, band, nbands) 91 | end do 92 | 93 | ! xy 94 | do i = 1, size(A) 95 | i1 = A(i) 96 | do j=1, size(A) 97 | j1 = A(j) 98 | E(j1,i1,0) = get_next_eigeval(iunt, band, nbands) 99 | end do 100 | end do 101 | 102 | ! xz 103 | do i = 1, size(A) 104 | i1 = A(i) 105 | do j=1, size(A) 106 | j1 = A(j) 107 | E(j1,0,i1) = get_next_eigeval(iunt, band, nbands) 108 | end do 109 | end do 110 | 111 | ! yz 112 | do i = 1, size(A) 113 | i1 = A(i) 114 | do j=1, size(A) 115 | j1 = A(j) 116 | E(0,j1,i1) = get_next_eigeval(iunt, band, nbands) 117 | end do 118 | end do 119 | 120 | close(iunt) 121 | 122 | E = E*ev2h ! to Hartree, we want to deal with a.u. 123 | 124 | !d2N 125 | m(1,1) = get_2nd_deriv(E, dk, 1, 0, 0) 126 | m(2,2) = get_2nd_deriv(E, dk, 0, 1, 0) 127 | m(3,3) = get_2nd_deriv(E, dk, 0, 0, 1) 128 | 129 | !dxdN 130 | m(2,1) = get_mixed_deriv1(E, dk, 1, 0) 131 | m(3,1) = get_mixed_deriv1(E, dk, 0, 1) 132 | 133 | !dydz 134 | m(3,2) = (-63.0D0*(E(0,1,-2) + E(0,2,-1) + E(0,-2,1) + E(0,-1,2))& 135 | &+63.0D0*(E(0,-1,-2)+ E(0,-2,-1)+ E(0,1,2) + E(0,2,1))& 136 | &+44.0D0*( E(0,2,-2)+ E(0, -2, 2)- E(0,-2,-2)- E(0,2,2))& 137 | &+74.0D0*( E(0,-1,-1)+E(0, 1, 1) - E(0,1,-1)-E(0,-1,1)))& 138 | &/(600.0D0*dk**2) 139 | 140 | m(1,2) = m(2,1) 141 | m(1,3) = m(3,1) 142 | m(2,3) = m(3,2) 143 | 144 | write(ilog,*) "Original matrix:" 145 | write(ilog,"(3F15.8)") ((m(i,j), j=1,3),i=1,3) 146 | write(ilog,*) 147 | 148 | ! At this point m can be either (a) inverted and diagonalized or (b) diagonalized and eigenvalues inverted. 149 | ! The problem with (a) is that the inverse procedure does NOT guarantee symmetric matrix as the result. 150 | ! (a): 151 | ! call inverse(m, 3) 152 | ! call DGEEV('N', 'V', 3, m, 3, b, bi, DUMMY, 1, ev, 3, WORK, 12, ok) 153 | ! 154 | ! (b): 155 | call DSYEV( 'V', 'U', 3, m, 3, b, WORK, size(WORK), ok ) 156 | if (ok .eq. 0) then 157 | write(ilog,*) "Principle effective masses and directions:" 158 | do i=1,3 159 | write(ilog,"(A25,F10.3)") "Effective mass:", 1.0D0/b(i) 160 | write(ilog,"(A25,3F10.6)") "Cartesian coordinate:", (m(j,i), j=1,3) 161 | v = pureDGESV(f, m(:,i), 'T') 162 | v = normal(v, size(v)) 163 | write(ilog,"(A25,3F10.3)") "Direct lattice vectors:", (v(j), j=1,3) 164 | write(ilog,*) 165 | end do 166 | else 167 | write (ilog,*) "INFO from DGEEV: ", ok 168 | endif 169 | 170 | end program 171 | 172 | real(kind=8) function get_2nd_deriv(E, dk, x, y, z) 173 | implicit none 174 | integer(kind=4) :: x, y, z 175 | real(kind=8) :: E(-2:2,-2:2,-2:2), dk 176 | 177 | get_2nd_deriv = (-E(-2*x,-2*y,-2*z) + 16.0D0*E(-1*x,-1*y,-1*z) - 30.0D0*E(0,0,0)& 178 | &+16.0D0*E(1*x,1*y,1*z) - E(2*x,2*y,2*z))/(12.0D0*dk**2.0D0) 179 | return 180 | end function 181 | 182 | real(kind=8) function get_mixed_deriv1(E, dk, y, z) 183 | implicit none 184 | integer(kind=4) :: x, y, z 185 | real(kind=8) :: E(-2:2,-2:2,-2:2), dk 186 | 187 | get_mixed_deriv1=& 188 | &(-63.0D0*(E(1,-2*y,-2*z) + E(2,-1*y,-1*z) + E(-2,1*y,1*z) + E(-1,2*y,2*z))& 189 | &+63.0D0*(E(-1,-2*y,-2*z)+ E(-2,-1*y,-1*z)+ E(1,2*y,2*z) + E(2,1*y,1*z))& 190 | &+44.0D0*( E(2,-2*y,-2*z)+ E(-2, 2*y, 2*z)- E(-2,-2*y,-2*z)- E(2,2*y,2*z))& 191 | &+74.0D0*( E(-1,-1*y,-1*z)+E(1, 1*y, 1*z) - E( 1,-1*y,-1*z)-E(-1,1*y,1*z)))& 192 | &/(600.0D0*dk**2.0D0) 193 | return 194 | end function 195 | 196 | real(kind=8) function get_next_eigeval(iunt, band, nbands) 197 | implicit none 198 | integer(kind=4) :: iunt, band, nbands, j, itrash 199 | 200 | read(iunt,fmt=*) 201 | read(iunt,fmt=*) 202 | do j=1,nbands 203 | if(j == band) then 204 | read(iunt,fmt=*) itrash, get_next_eigeval 205 | ! write(*,*) get_next_eigeval 206 | else 207 | read(iunt,fmt=*) 208 | end if 209 | end do 210 | return 211 | end function 212 | -------------------------------------------------------------------------------- /fortran/emc_functions.f90: -------------------------------------------------------------------------------- 1 | ! Copyright (c) "2012, Alexandr Fonari 2 | ! URL: https://github.com/alexandr-fonari/emc 3 | ! License: MIT License" 4 | 5 | ! http://www.tek-tips.com/viewthread.cfm?qid=1516435 6 | module emc_functions 7 | implicit none 8 | contains 9 | function pureDGESV(a, b, trans) 10 | implicit none 11 | real(kind=8), intent(in) :: a(3,3), b(3) 12 | character(len=1), intent(in) :: trans 13 | real(kind=8) :: a1(3,3), pureDGESV(3) 14 | integer(kind=4) :: IPIV(3), INFO, i, j 15 | external :: DGESV 16 | 17 | do i=1,3 18 | pureDGESV(i)=b(i) 19 | do j=1,3 20 | if(trans .eq. 'T') then 21 | a1(j,i)=a(i,j) 22 | else 23 | a1(j,i)=a(j,i) 24 | end if 25 | end do 26 | end do 27 | 28 | IPIV = 0 29 | call DGESV( 3, 1, a1, 3, IPIV, pureDGESV, 3, INFO ) 30 | if (INFO /= 0) write(*,*) "INFO:", INFO 31 | return 32 | end function pureDGESV 33 | 34 | function pureDEGMV(m, vec, trans) 35 | implicit none 36 | integer(kind=4), parameter :: size = 3 37 | real(kind=8), intent(in) :: m(size,size), vec(size) 38 | character(len=1), intent(in) :: trans 39 | real(kind=8) :: pureDEGMV(size) 40 | external :: DGEMV 41 | 42 | pureDEGMV = 0.d0 43 | call DGEMV(trans, size, size, 1.d0, m, size, vec, 1, 1.d0, pureDEGMV, 1) 44 | return 45 | end function pureDEGMV 46 | 47 | pure function normal(a, n) 48 | implicit none 49 | integer(kind=4), intent(in) :: n 50 | real(kind=8), intent(in) :: a(n) 51 | integer(kind=4) :: i 52 | real(kind=8) :: normal(n), amax 53 | 54 | amax=0.d0 55 | do i=1, n 56 | if (DABS(amax) < DABS(a(i))) amax=a(i) 57 | end do 58 | 59 | normal = a/amax 60 | return 61 | end function normal 62 | 63 | subroutine print_time(iunt) 64 | implicit none 65 | integer(kind=4), intent(in) :: iunt 66 | integer(kind=4) :: today(3), now(3) 67 | 68 | call idate(today) ! today(1)=day, (2)=month, (3)=year 69 | call itime(now) ! now(1)=hour, (2)=minute, (3)=second 70 | write(iunt,"('Date ',i2.2,'/',i2.2,'/',i4.4,';time ',i2.2,':',i2.2,':',i2.2 )")today(2),today(1),today(3),now 71 | return 72 | end subroutine print_time 73 | 74 | !!!!!!! UNUSED FUNCTIONS 75 | !! 76 | ! 77 | ! http://stackoverflow.com/questions/3519959/computing-the-inverse-of-a-matrix-using-lapack-in-c 78 | subroutine inverse(M, n) 79 | implicit none 80 | integer(kind=4) :: n, LWORK, ok 81 | real(kind=8) :: M(n,n) 82 | integer(kind=4),allocatable :: ipiv(:) 83 | real(kind=8),allocatable :: WORK(:) 84 | external DGETRF, DGETRI 85 | 86 | LWORK = n*n 87 | allocate(WORK(LWORK)) 88 | allocate(ipiv(n+1)) 89 | 90 | call DGETRF(n, n, M, n, ipiv, ok) 91 | if (ok > 0) then 92 | write(*,*) 'Matrix is singular in: ', ok 93 | return 94 | end if 95 | 96 | call DGETRI(n, M, n, ipiv, WORK, LWORK, ok) 97 | 98 | if (ok > 0) then 99 | write(*,*) 'Matrix is singular in: ', ok 100 | return 101 | end if 102 | 103 | deallocate(ipiv) 104 | deallocate(WORK) 105 | return 106 | end subroutine 107 | 108 | function vect2G(f) 109 | implicit none 110 | real(kind=8), parameter :: fact = 180.d0/(4.d0*DATAN(1.d0)) 111 | integer(kind=4), parameter :: size = 3 112 | real(kind=8), intent(in) :: f(size,size) 113 | real(kind=8) :: l(3), ang(3), vect2G ! vect2G(size,size), 114 | integer(kind=4) :: i 115 | real(kind=8), external :: DDOT 116 | 117 | ! http://theory.cm.utexas.edu/redmine/projects/vtstscripts/repository/entry/pos2cif.pl 118 | do i=1,3 119 | l(i) = dsqrt(f(1,i)**2 + f(2,i)**2 + f(3,i)**2) 120 | end do 121 | 122 | ang(1) = dacos( DDOT(3, f(:,3), 1, f(:,2), 1)/l(2)/l(3) )*fact; 123 | ang(2) = dacos( DDOT(3, f(:,1), 1, f(:,3), 1)/l(1)/l(3) )*fact; 124 | ang(3) = dacos( DDOT(3, f(:,1), 1, f(:,2), 1)/l(1)/l(2) )*fact; 125 | 126 | do i=1,3 127 | write(*,*) l(i), ang(i) 128 | end do 129 | 130 | return 131 | end function vect2G 132 | 133 | end module emc_functions 134 | -------------------------------------------------------------------------------- /fortran/emc_gen.f90: -------------------------------------------------------------------------------- 1 | ! Copyright (c) "2012, Alexandr Fonari 2 | ! URL: https://github.com/alexandr-fonari/emc 3 | ! License: MIT License" 4 | 5 | program emc_gen ! version 1.0 6 | use emc_functions 7 | implicit none 8 | real(kind=8), parameter :: b2a = 0.52917721092d0 9 | real(kind=8), parameter :: pi = 4.d0*DATAN(1.d0) 10 | integer(kind=4), parameter :: nkpoints = 61 11 | integer(kind=4), parameter :: iunt = 10, ilog = 11, w = 1 ! k point weight for VASP 12 | character(len=8), parameter :: version_number = '1.5f' 13 | 14 | real(kind=8) :: kp(3), kpc(3), dk, E(-2:2,-2:2,-2:2), A(4), f(3,3), g(3,3) 15 | integer(kind=4) :: i, i1, j, j1, band 16 | character prg 17 | 18 | open(unit=ilog,file='emc_gen.log',form='formatted') 19 | write(ilog,*) "Effective Mass Calculator generator ", version_number 20 | call print_time(ilog) 21 | write(ilog,*) 22 | 23 | open(unit=iunt,file='inp',form='formatted') 24 | read(iunt,fmt=*) (kp(i),i=1,size(kp)) 25 | read(iunt,fmt=*) dk 26 | read(iunt,fmt=*) band 27 | read(iunt,fmt=*) prg 28 | read(iunt,*) ((f(i,j),j=1,3),i=1,3) 29 | close(iunt) 30 | 31 | write(ilog,"(A,I5,F10.6)") "band, dk: ", band, dk 32 | 33 | if(prg .eq. 'V') then 34 | dk = dk/(2.0D0*pi*b2a) 35 | write(ilog,"(A,F10.6)") "dk will be converted to VASP units (2Pi/A): ", dk 36 | end if 37 | write(ilog,*) 38 | 39 | 40 | ! g = inverse(transpose(f)), will do it in two steps 41 | g=f 42 | g=transpose(g) 43 | call inverse(g, 3) 44 | g=g*2.d0*pi 45 | 46 | write(ilog,*) "direct lattice vectors reciprocal lattice vectors" 47 | do i=1,3 48 | write(ilog,"(3F10.6,A,3F10.6)") , (f(i,j), j=1,3), " ", (g(i,j), j=1,3) 49 | end do 50 | write(ilog,*) 51 | 52 | kpc = pureDEGMV(g, kp, 'T') 53 | write(ilog,*) "k-point in: reciprocal space reciprocal Cartesian space" 54 | write(ilog,"(3F10.6,A,3F10.6)") (kp(j), j=1,3), " ", (kpc(j), j=1,3) 55 | 56 | ! write KPOINTS file ########################################### 57 | 58 | open(unit=iunt,file='KPOINTS',form='formatted') 59 | 60 | write(unit=iunt,fmt='(A,F7.4,F7.4,F7.4,A,F7.5)') 'kpc: ', (kpc(j), j=1,3), ', dk: ', dk 61 | write(unit=iunt,fmt='(I2)') nkpoints 62 | if(prg .eq. 'C') then 63 | write(unit=iunt,fmt='(A)') 'Reciprocal' 64 | else 65 | write(unit=iunt,fmt='(A)') 'Cartesian' 66 | end if 67 | 68 | call set_next_eigeval(iunt, g, kpc, 0, 0, 0, w, dk, prg) ! 0 0 0 69 | 70 | ! http://stackoverflow.com/questions/9791001/loop-in-fortran-from-a-list 71 | A = (/ -2, -1, 1, 2 /) 72 | ! x 73 | do i = 1, size(A) 74 | i1 = A(i) 75 | call set_next_eigeval(iunt, g, kpc, i1, 0, 0, w, dk, prg) 76 | end do 77 | 78 | ! y 79 | do i = 1, size(A) 80 | i1 = A(i) 81 | call set_next_eigeval(iunt, g, kpc, 0, i1, 0, w, dk, prg) 82 | end do 83 | 84 | ! z 85 | do i = 1, size(A) 86 | i1 = A(i) 87 | call set_next_eigeval(iunt, g, kpc, 0, 0, i1, w, dk, prg) 88 | end do 89 | 90 | ! xy 91 | do i = 1, size(A) 92 | i1 = A(i) 93 | do j=1, size(A) 94 | j1 = A(j) 95 | call set_next_eigeval(iunt, g, kpc, j1, i1, 0, w, dk, prg) 96 | end do 97 | end do 98 | 99 | ! xz 100 | do i = 1, size(A) 101 | i1 = A(i) 102 | do j=1, size(A) 103 | j1 = A(j) 104 | call set_next_eigeval(iunt, g, kpc, j1, 0, i1, w, dk, prg) 105 | end do 106 | end do 107 | 108 | ! yz 109 | do i = 1, size(A) 110 | i1 = A(i) 111 | do j=1, size(A) 112 | j1 = A(j) 113 | call set_next_eigeval(iunt, g, kpc, 0, j1, i1, w, dk, prg) 114 | end do 115 | end do 116 | 117 | close(30) 118 | 119 | end program 120 | 121 | subroutine set_next_eigeval(iunt, g, kp, i, j, k, w, dk, prg) 122 | use emc_functions 123 | implicit none 124 | integer(kind=4), intent(in) :: iunt, i, j, k, w 125 | real(kind=8), intent(in) :: g(3,3), kp(3), dk 126 | character, intent(in) :: prg 127 | real(kind=8) :: kp1(3) 128 | 129 | kp1(1) = kp(1)+dble(i)*dk 130 | kp1(2) = kp(2)+dble(j)*dk 131 | kp1(3) = kp(3)+dble(k)*dk 132 | 133 | if(prg .eq. 'C') then 134 | kp1 = pureDGESV(g, kp1, 'T') ! get reciprocal coords 135 | end if 136 | 137 | write(unit=iunt,fmt='(F15.10,F15.10,F15.10,F5.1)') kp1(1), kp1(2), kp1(3), dble(w) 138 | ! write(unit=iunt,fmt='(I5,I5,I5)') i, j, k 139 | return 140 | end subroutine -------------------------------------------------------------------------------- /images/01.svg: -------------------------------------------------------------------------------- 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | 42 | 43 | 44 | 45 | 46 | 47 | 48 | 49 | 50 | 51 | 52 | 53 | 54 | 55 | 56 | 57 | 58 | 59 | 60 | 61 | 62 | 63 | 64 | 65 | 66 | 67 | 68 | 69 | 70 | -------------------------------------------------------------------------------- /images/02.svg: -------------------------------------------------------------------------------- 1 | 2 | 3 | 4 | 5 | 6 | 7 | 8 | 9 | 10 | 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 | 32 | 33 | 34 | 35 | 36 | 37 | 38 | 39 | 40 | 41 | 42 | 43 | 44 | 45 | 46 | 47 | 48 | 49 | 50 | 51 | 52 | 53 | 54 | 55 | 56 | 57 | 58 | 59 | 60 | 61 | 62 | 63 | 64 | 65 | 66 | 67 | 68 | 69 | 70 | 71 | 72 | 73 | 74 | 75 | 76 | 77 | 78 | 79 | 80 | 81 | 82 | 83 | 84 | 85 | 86 | 87 | 88 | 89 | 90 | 91 | 92 | 93 | 94 | 95 | 96 | 97 | 98 | 99 | 100 | -------------------------------------------------------------------------------- /kjarolimek_step_benchmark.md: -------------------------------------------------------------------------------- 1 | # Choice of step size in the EMC program 2 | 3 | ## Introduction 4 | In the manual of the EMC program the effective masses of GaAs and InP are calculated as a function of the step size. The step size determines the grid on which the second derivatives of energy with respect to the k-vector are performed. In Figure 1 we overlay the grid with a step size of 0.05 1/Bohr on the band structure of GaAs. It is clear that this step size is too large. 5 | 6 | Figure 1: Band structure of GaAs along the ΓX direction (black lines). A parabola (red lines) is fitted through grid points (step size is 0.05 1/Bohr). Top of valence band is set to 0 eV. 7 | 8 | This leads to sampling of the bands away from the parabolic region. The step sizes in the manual range from 0.005 to 0.1 1/Bohr. We also note that the calculations in the manual are performed on a conventional cell rather than the primitive one, which leads to "band folding". The Γ-point of the conduction band is sampled correctly, but the rest of the grid points actually lie on the band above the conduction band. 9 | 10 | In Figure 2 we test the smallest step from the manual (0.005 1/Bohr). It turns out that this is the largest step size that leads to grids within the parabolic region. We use this step size to compare our results to a paper by the Kresse group [1]. Their calculations include spin-orbit coupling (SOC), which is necessary to correctly describe the split-off band in III-V semiconductors. Since our calculations also include SOC we obtain an excellent agreement (see Table below). 11 | 12 | 13 | 14 | 15 | 16 | 17 | 18 | 19 | 20 | 21 | 22 | 23 | 24 | 25 | 26 | 27 | 28 | 29 | 30 | 31 |
GaAsInP
BandDescriptionKresseEMCKresseEMC
4electron0.0300.0290.0540.054
3heavy hole0.3200.3180.4350.371
2light hole0.0360.0350.0730.074
1split-off hole0.1080.1090.1390.139
32 | 33 | The only problematic value is the heavy hole in InP. It turns out that the step is too small in this case. Since the band is rather flat the changes in the eigenvalues are too small and thus inaccurate. Recalculating with a larger step of 0.05 1/Bohr we obtain a value of 0.437 m0, close to the results of the Kresse group. 34 | 35 | ## Conclusions 36 | Calculations on InP show that even in one material there does not exist a single reliable step value. It is thus advisable to overlay the grid on the band structure and check that one is within the parabolic region. 37 | 38 | ## Contributors 39 | Karol Jarolimek (firstname.lastname@gmail.com) 40 | 41 | ## PDF version 42 | kjarolimek_step_benchmark.pdf 43 | 44 | ## References 45 | 1. Kim, Y.-S.; Marsman, M.; Kresse, G.; Tran, F.; Blaha, P. *Phys. Rev. B: Condens. Matter* **2010**, *82*, 205212. 46 | -------------------------------------------------------------------------------- /kjarolimek_step_benchmark.pdf: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/afonari/emc/33e5214133cacff3dd06216c21e51f294cfb3538/kjarolimek_step_benchmark.pdf -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | import sys 3 | try: 4 | from setuptools import setup 5 | except ImportError: 6 | from distutils.core import setup 7 | 8 | setup(name = "emc", 9 | version = '2.0-beta1', 10 | description = "Effective mass calculator", 11 | maintainer = "Alexandr Fonari", 12 | maintainer_email = "firstname.lastname@gatech.edu", 13 | url = "https://github.com/alexandr-fonari/emc", 14 | download_url = "https://github.com/alexandr-fonari/emc", 15 | py_modules = ['emc'], 16 | platforms = ["any"], 17 | license = 'MIT', 18 | long_description = "Effective mass calculator", 19 | classifiers=[ 20 | 'Development Status :: 4 - Beta', 21 | 'Topic :: Scientific/Engineering :: Chemistry', 22 | 'Topic :: Scientific/Engineering :: Physics' 23 | ], 24 | ) 25 | -------------------------------------------------------------------------------- /test.txt: -------------------------------------------------------------------------------- 1 | Testing4 2 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/EIGENVAL: -------------------------------------------------------------------------------- 1 | 8 8 1 1 2 | 0.2252133E+02 0.5648000E-09 0.5648000E-09 0.5648000E-09 0.5000000E-15 3 | 1.000000000000000E-004 4 | CAR 5 | fcc GaAs 6 | 32 19 24 7 | 8 | 0.0000000E+00 0.0000000E+00 0.0000000E+00 0.5263158E-01 9 | 1 -9.933146 10 | 2 -7.550122 11 | 3 -7.550122 12 | 4 -7.550122 13 | 5 -4.021769 14 | 6 -4.021769 15 | 7 -4.021769 16 | 8 0.101777 17 | 9 0.101777 18 | 10 0.101777 19 | 11 0.101777 20 | 12 0.101777 21 | 13 0.101777 22 | 14 2.777020 23 | 15 2.777020 24 | 16 2.777020 25 | 17 3.404587 26 | 18 4.245389 27 | 19 4.245389 28 | 20 4.245389 29 | 21 4.452159 30 | 22 4.452159 31 | 23 4.452159 32 | 24 6.541324 33 | 34 | -0.1699000E-01 0.0000000E+00 0.0000000E+00 0.5263158E-01 35 | 1 -9.932099 36 | 2 -7.553630 37 | 3 -7.549997 38 | 4 -7.549997 39 | 5 -4.021264 40 | 6 -4.021264 41 | 7 -4.016826 42 | 8 0.098723 43 | 9 0.098723 44 | 10 0.099359 45 | 11 0.099359 46 | 12 0.102968 47 | 13 0.102968 48 | 14 2.740841 49 | 15 2.773065 50 | 16 2.773065 51 | 17 3.440562 52 | 18 4.243194 53 | 19 4.251215 54 | 20 4.251215 55 | 21 4.457421 56 | 22 4.458141 57 | 23 4.458141 58 | 24 6.542550 59 | 60 | 0.1699000E-01 0.0000000E+00 0.0000000E+00 0.5263158E-01 61 | 1 -9.932099 62 | 2 -7.553630 63 | 3 -7.549997 64 | 4 -7.549997 65 | 5 -4.021264 66 | 6 -4.021264 67 | 7 -4.016826 68 | 8 0.098723 69 | 9 0.098723 70 | 10 0.099359 71 | 11 0.099359 72 | 12 0.102968 73 | 13 0.102968 74 | 14 2.740841 75 | 15 2.773065 76 | 16 2.773065 77 | 17 3.440562 78 | 18 4.243194 79 | 19 4.251215 80 | 20 4.251215 81 | 21 4.457421 82 | 22 4.458141 83 | 23 4.458141 84 | 24 6.545609 85 | 86 | 0.0000000E+00 -0.1699000E-01 0.0000000E+00 0.5263158E-01 87 | 1 -9.932099 88 | 2 -7.553630 89 | 3 -7.549997 90 | 4 -7.549997 91 | 5 -4.021264 92 | 6 -4.021264 93 | 7 -4.016826 94 | 8 0.098723 95 | 9 0.098723 96 | 10 0.099359 97 | 11 0.099359 98 | 12 0.102968 99 | 13 0.102968 100 | 14 2.740841 101 | 15 2.773065 102 | 16 2.773065 103 | 17 3.440562 104 | 18 4.243194 105 | 19 4.251215 106 | 20 4.251215 107 | 21 4.457421 108 | 22 4.458141 109 | 23 4.458141 110 | 24 6.545788 111 | 112 | 0.0000000E+00 0.1699000E-01 0.0000000E+00 0.5263158E-01 113 | 1 -9.932099 114 | 2 -7.553630 115 | 3 -7.549997 116 | 4 -7.549997 117 | 5 -4.021264 118 | 6 -4.021264 119 | 7 -4.016826 120 | 8 0.098723 121 | 9 0.098723 122 | 10 0.099359 123 | 11 0.099359 124 | 12 0.102968 125 | 13 0.102968 126 | 14 2.740841 127 | 15 2.773065 128 | 16 2.773065 129 | 17 3.440562 130 | 18 4.243194 131 | 19 4.251215 132 | 20 4.251215 133 | 21 4.457421 134 | 22 4.458141 135 | 23 4.458141 136 | 24 6.543174 137 | 138 | 0.0000000E+00 0.0000000E+00 -0.1699000E-01 0.5263158E-01 139 | 1 -9.932099 140 | 2 -7.553630 141 | 3 -7.549997 142 | 4 -7.549997 143 | 5 -4.021264 144 | 6 -4.021264 145 | 7 -4.016826 146 | 8 0.098723 147 | 9 0.098723 148 | 10 0.099359 149 | 11 0.099359 150 | 12 0.102968 151 | 13 0.102968 152 | 14 2.740841 153 | 15 2.773065 154 | 16 2.773065 155 | 17 3.440562 156 | 18 4.243194 157 | 19 4.251215 158 | 20 4.251215 159 | 21 4.457421 160 | 22 4.458141 161 | 23 4.458141 162 | 24 6.543224 163 | 164 | 0.0000000E+00 0.0000000E+00 0.1699000E-01 0.5263158E-01 165 | 1 -9.932099 166 | 2 -7.553630 167 | 3 -7.549997 168 | 4 -7.549997 169 | 5 -4.021264 170 | 6 -4.021264 171 | 7 -4.016826 172 | 8 0.098723 173 | 9 0.098723 174 | 10 0.099359 175 | 11 0.099359 176 | 12 0.102968 177 | 13 0.102968 178 | 14 2.740841 179 | 15 2.773065 180 | 16 2.773065 181 | 17 3.440562 182 | 18 4.243194 183 | 19 4.251215 184 | 20 4.251215 185 | 21 4.457421 186 | 22 4.458141 187 | 23 4.458141 188 | 24 6.539462 189 | 190 | -0.1699000E-01 -0.1699000E-01 0.0000000E+00 0.5263158E-01 191 | 1 -9.931049 192 | 2 -7.553502 193 | 3 -7.553502 194 | 4 -7.549874 195 | 5 -4.020759 196 | 6 -4.016327 197 | 7 -4.016327 198 | 8 0.088879 199 | 9 0.099893 200 | 10 0.099893 201 | 11 0.100566 202 | 12 0.100566 203 | 13 0.103785 204 | 14 2.702004 205 | 15 2.769106 206 | 16 2.775921 207 | 17 3.472363 208 | 18 4.249037 209 | 19 4.249037 210 | 20 4.256549 211 | 21 4.463380 212 | 22 4.463380 213 | 23 4.464551 214 | 24 6.544099 215 | 216 | 0.1699000E-01 0.1699000E-01 0.0000000E+00 0.5263158E-01 217 | 1 -9.931049 218 | 2 -7.553502 219 | 3 -7.553502 220 | 4 -7.549874 221 | 5 -4.020759 222 | 6 -4.016327 223 | 7 -4.016327 224 | 8 0.088879 225 | 9 0.099893 226 | 10 0.099893 227 | 11 0.100566 228 | 12 0.100566 229 | 13 0.103785 230 | 14 2.702004 231 | 15 2.769106 232 | 16 2.775921 233 | 17 3.472363 234 | 18 4.249037 235 | 19 4.249037 236 | 20 4.256549 237 | 21 4.463380 238 | 22 4.463380 239 | 23 4.464551 240 | 24 6.542860 241 | 242 | 0.1699000E-01 -0.1699000E-01 0.0000000E+00 0.5263158E-01 243 | 1 -9.931049 244 | 2 -7.553502 245 | 3 -7.553502 246 | 4 -7.549874 247 | 5 -4.020759 248 | 6 -4.016327 249 | 7 -4.016327 250 | 8 0.088879 251 | 9 0.099893 252 | 10 0.099893 253 | 11 0.100566 254 | 12 0.100566 255 | 13 0.103785 256 | 14 2.702004 257 | 15 2.769106 258 | 16 2.775921 259 | 17 3.472363 260 | 18 4.249037 261 | 19 4.249037 262 | 20 4.256549 263 | 21 4.463380 264 | 22 4.463380 265 | 23 4.464551 266 | 24 6.544123 267 | 268 | -0.1699000E-01 0.1699000E-01 0.0000000E+00 0.5263158E-01 269 | 1 -9.931049 270 | 2 -7.553502 271 | 3 -7.553502 272 | 4 -7.549874 273 | 5 -4.020759 274 | 6 -4.016327 275 | 7 -4.016327 276 | 8 0.088879 277 | 9 0.099893 278 | 10 0.099893 279 | 11 0.100566 280 | 12 0.100566 281 | 13 0.103785 282 | 14 2.702004 283 | 15 2.769106 284 | 16 2.775921 285 | 17 3.472363 286 | 18 4.249037 287 | 19 4.249037 288 | 20 4.256549 289 | 21 4.463380 290 | 22 4.463380 291 | 23 4.464551 292 | 24 6.545130 293 | 294 | -0.1699000E-01 0.0000000E+00 -0.1699000E-01 0.5263158E-01 295 | 1 -9.931049 296 | 2 -7.553502 297 | 3 -7.553502 298 | 4 -7.549874 299 | 5 -4.020759 300 | 6 -4.016327 301 | 7 -4.016327 302 | 8 0.088879 303 | 9 0.099893 304 | 10 0.099894 305 | 11 0.100566 306 | 12 0.100566 307 | 13 0.103785 308 | 14 2.702004 309 | 15 2.769106 310 | 16 2.775921 311 | 17 3.472363 312 | 18 4.249037 313 | 19 4.249037 314 | 20 4.256549 315 | 21 4.463380 316 | 22 4.463380 317 | 23 4.464551 318 | 24 6.541775 319 | 320 | 0.1699000E-01 0.0000000E+00 0.1699000E-01 0.5263158E-01 321 | 1 -9.931049 322 | 2 -7.553502 323 | 3 -7.553502 324 | 4 -7.549874 325 | 5 -4.020759 326 | 6 -4.016327 327 | 7 -4.016327 328 | 8 0.088879 329 | 9 0.099893 330 | 10 0.099894 331 | 11 0.100566 332 | 12 0.100566 333 | 13 0.103785 334 | 14 2.702004 335 | 15 2.769106 336 | 16 2.775921 337 | 17 3.472363 338 | 18 4.249037 339 | 19 4.249037 340 | 20 4.256549 341 | 21 4.463380 342 | 22 4.463380 343 | 23 4.464551 344 | 24 6.543718 345 | 346 | 0.1699000E-01 0.0000000E+00 -0.1699000E-01 0.5263158E-01 347 | 1 -9.931049 348 | 2 -7.553502 349 | 3 -7.553502 350 | 4 -7.549874 351 | 5 -4.020759 352 | 6 -4.016327 353 | 7 -4.016327 354 | 8 0.088879 355 | 9 0.099893 356 | 10 0.099894 357 | 11 0.100566 358 | 12 0.100566 359 | 13 0.103785 360 | 14 2.702004 361 | 15 2.769106 362 | 16 2.775921 363 | 17 3.472363 364 | 18 4.249037 365 | 19 4.249037 366 | 20 4.256549 367 | 21 4.463380 368 | 22 4.463380 369 | 23 4.464551 370 | 24 6.542347 371 | 372 | -0.1699000E-01 0.0000000E+00 0.1699000E-01 0.5263158E-01 373 | 1 -9.931049 374 | 2 -7.553502 375 | 3 -7.553502 376 | 4 -7.549874 377 | 5 -4.020759 378 | 6 -4.016327 379 | 7 -4.016327 380 | 8 0.088879 381 | 9 0.099893 382 | 10 0.099894 383 | 11 0.100566 384 | 12 0.100566 385 | 13 0.103785 386 | 14 2.702004 387 | 15 2.769106 388 | 16 2.775921 389 | 17 3.472363 390 | 18 4.249037 391 | 19 4.249037 392 | 20 4.256549 393 | 21 4.463380 394 | 22 4.463380 395 | 23 4.464551 396 | 24 6.544034 397 | 398 | 0.0000000E+00 -0.1699000E-01 -0.1699000E-01 0.5263158E-01 399 | 1 -9.931049 400 | 2 -7.553502 401 | 3 -7.553502 402 | 4 -7.549874 403 | 5 -4.020759 404 | 6 -4.016327 405 | 7 -4.016327 406 | 8 0.088879 407 | 9 0.099893 408 | 10 0.099893 409 | 11 0.100566 410 | 12 0.100566 411 | 13 0.103785 412 | 14 2.702004 413 | 15 2.769106 414 | 16 2.775921 415 | 17 3.472363 416 | 18 4.249037 417 | 19 4.249037 418 | 20 4.256549 419 | 21 4.463380 420 | 22 4.463380 421 | 23 4.464551 422 | 24 6.544822 423 | 424 | 0.0000000E+00 0.1699000E-01 0.1699000E-01 0.5263158E-01 425 | 1 -9.931049 426 | 2 -7.553502 427 | 3 -7.553502 428 | 4 -7.549874 429 | 5 -4.020759 430 | 6 -4.016327 431 | 7 -4.016327 432 | 8 0.088879 433 | 9 0.099893 434 | 10 0.099893 435 | 11 0.100566 436 | 12 0.100566 437 | 13 0.103785 438 | 14 2.702004 439 | 15 2.769106 440 | 16 2.775921 441 | 17 3.472363 442 | 18 4.249037 443 | 19 4.249037 444 | 20 4.256549 445 | 21 4.463380 446 | 22 4.463380 447 | 23 4.464551 448 | 24 6.545530 449 | 450 | 0.0000000E+00 0.1699000E-01 -0.1699000E-01 0.5263158E-01 451 | 1 -9.931049 452 | 2 -7.553502 453 | 3 -7.553502 454 | 4 -7.549874 455 | 5 -4.020759 456 | 6 -4.016327 457 | 7 -4.016327 458 | 8 0.088879 459 | 9 0.099893 460 | 10 0.099893 461 | 11 0.100566 462 | 12 0.100566 463 | 13 0.103785 464 | 14 2.702004 465 | 15 2.769106 466 | 16 2.775921 467 | 17 3.472363 468 | 18 4.249037 469 | 19 4.249037 470 | 20 4.256549 471 | 21 4.463380 472 | 22 4.463380 473 | 23 4.464551 474 | 24 6.545228 475 | 476 | 0.0000000E+00 -0.1699000E-01 0.1699000E-01 0.5263158E-01 477 | 1 -9.931049 478 | 2 -7.553502 479 | 3 -7.553502 480 | 4 -7.549874 481 | 5 -4.020759 482 | 6 -4.016327 483 | 7 -4.016327 484 | 8 0.088879 485 | 9 0.099893 486 | 10 0.099893 487 | 11 0.100566 488 | 12 0.100566 489 | 13 0.103785 490 | 14 2.702004 491 | 15 2.769106 492 | 16 2.775921 493 | 17 3.472363 494 | 18 4.249037 495 | 19 4.249037 496 | 20 4.256549 497 | 21 4.463380 498 | 22 4.463380 499 | 23 4.464551 500 | 24 6.549725 501 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/INCAR: -------------------------------------------------------------------------------- 1 | System = fcc GaAs 2 | ISTART = 0 ; ICHARG=11 3 | ENCUT = 500; EDIFF = 1.0E-8 4 | PREC = Accurate 5 | ISMEAR = 0; SIGMA = 0.02; 6 | ALGO = Fast; ISYM = 0; 7 | ADDGRID = .TRUE. 8 | LREAL = .FALSE. 9 | LCHARG = .FALSE.; LMAXMIX=6 10 | LWAVE = .FALSE. 11 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/INCAR_scf: -------------------------------------------------------------------------------- 1 | System = fcc GaAs 2 | ISTART = 0 ; ICHARG=2 3 | ENCUT = 500; EDIFF = 1.0E-8 4 | PREC = Accurate 5 | ISMEAR = 0; SIGMA = 0.02; 6 | ALGO = Fast; ISYM = 0; 7 | ADDGRID = .TRUE. 8 | LREAL = .FALSE. 9 | LCHARG = .TRUE.; LMAXMIX=6 10 | LWAVE = .FALSE. 11 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/INPCAR: -------------------------------------------------------------------------------- 1 | 0.000 0.000 0.000 2 | 0.01 3 | 16 4 | V 5 | 5.6480000000 0.0000000000 0.0000000000 6 | 0.0000000000 5.6480000000 0.0000000000 7 | 0.0000000000 0.0000000000 5.6480000000 8 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/KPOINTS: -------------------------------------------------------------------------------- 1 | EMC 2.0b1 2 | 19 3 | Reciprocal 4 | 0.00000 0.00000 0.00000 0.01 5 | -0.01699 0.00000 0.00000 0.01 6 | 0.01699 0.00000 0.00000 0.01 7 | 0.00000 -0.01699 0.00000 0.01 8 | 0.00000 0.01699 0.00000 0.01 9 | 0.00000 0.00000 -0.01699 0.01 10 | 0.00000 0.00000 0.01699 0.01 11 | -0.01699 -0.01699 0.00000 0.01 12 | 0.01699 0.01699 0.00000 0.01 13 | 0.01699 -0.01699 0.00000 0.01 14 | -0.01699 0.01699 0.00000 0.01 15 | -0.01699 0.00000 -0.01699 0.01 16 | 0.01699 0.00000 0.01699 0.01 17 | 0.01699 0.00000 -0.01699 0.01 18 | -0.01699 0.00000 0.01699 0.01 19 | 0.00000 -0.01699 -0.01699 0.01 20 | 0.00000 0.01699 0.01699 0.01 21 | 0.00000 0.01699 -0.01699 0.01 22 | 0.00000 -0.01699 0.01699 0.01 23 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/KPOINTS_scf: -------------------------------------------------------------------------------- 1 | Automatic mesh 2 | 0 ! number of k-points = 0 ->automatic generation scheme 3 | G ! generate a Gamma centered grid 4 | 10 10 10 5 | -------------------------------------------------------------------------------- /test/GaAs-5.648-PBE-VASP/POSCAR: -------------------------------------------------------------------------------- 1 | GaAs 2 | 1.0 3 | 5.6480000000 0.0000000000 0.0000000000 4 | 0.0000000000 5.6480000000 0.0000000000 5 | 0.0000000000 0.0000000000 5.6480000000 6 | Ga As 7 | 4 4 8 | Direct 9 | 0.000000000 0.000000000 0.000000000 10 | 0.000000000 0.500000000 0.500000000 11 | 0.500000000 0.500000000 0.000000000 12 | 0.500000000 0.000000000 0.500000000 13 | 0.750000000 0.250000000 0.750000000 14 | 0.250000000 0.250000000 0.250000000 15 | 0.250000000 0.750000000 0.750000000 16 | 0.750000000 0.750000000 0.250000000 17 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/NbFeSb.electrons.bands: -------------------------------------------------------------------------------- 1 | Number of k-points 19 2 | Number of spin components 1 3 | Number of electrons 36.00 4 | Number of eigenvalues 90 5 | Fermi energy (in atomic units) 0.402972 6 | Unit cell vectors 7 | 0.000000 5.629011 5.629011 8 | 5.629011 0.000000 5.629011 9 | 5.629011 5.629011 0.000000 10 | K-point 1 0.50000000 0.50000000 0.00000000 0.05263158 11 | Spin component 1 12 | -1.62451999 13 | -0.74722011 14 | -0.74631533 15 | -0.74631526 16 | -0.66124401 17 | -0.66111337 18 | -0.66111181 19 | -0.66064601 20 | -0.66064585 21 | 0.03029070 22 | 0.21330054 23 | 0.28711220 24 | 0.30366103 25 | 0.30366124 26 | 0.33383949 27 | 0.35399990 28 | 0.35400008 29 | 0.36733623 30 | 0.40990784 31 | 0.43451107 32 | 0.47072396 33 | 0.47072416 34 | 0.48603657 35 | 0.52537132 36 | 0.69970141 37 | 0.75092885 38 | 0.80376304 39 | 0.80760057 40 | 0.80760067 41 | 0.86331066 42 | 0.89131468 43 | 0.89131468 44 | 0.89141355 45 | 0.90045485 46 | 0.90045487 47 | 0.96974991 48 | 0.96974993 49 | 0.98541159 50 | 1.01825325 51 | 1.05699555 52 | 1.06122208 53 | 1.15925483 54 | 1.23681197 55 | 1.25513206 56 | 1.25513215 57 | 1.29994842 58 | 1.29994845 59 | 1.33791992 60 | 1.40205944 61 | 1.40205944 62 | 1.46189153 63 | 1.51346966 64 | 1.51346969 65 | 1.56403352 66 | 1.58120182 67 | 1.58840365 68 | 1.60844533 69 | 1.64428871 70 | 1.64428872 71 | 1.66996760 72 | 1.69156413 73 | 1.73009065 74 | 1.78103283 75 | 1.78103285 76 | 1.80498358 77 | 1.83504280 78 | 1.92566870 79 | 1.93243915 80 | 1.99502951 81 | 2.02030966 82 | 2.02050909 83 | 2.02050910 84 | 2.09130549 85 | 2.09130552 86 | 2.13439273 87 | 2.15351805 88 | 2.15351806 89 | 2.21411530 90 | 2.21411538 91 | 2.21528807 92 | 2.25596935 93 | 2.26056454 94 | 2.27904351 95 | 2.32203379 96 | 2.32203382 97 | 2.34261159 98 | 2.38011859 99 | 2.38011860 100 | 2.38565157 101 | 2.44339790 102 | K-point 2 0.50000000 0.45520575 -0.04479425 0.05263158 103 | Spin component 1 104 | -1.62451990 105 | -0.74720430 106 | -0.74635643 107 | -0.74633425 108 | -0.66123243 109 | -0.66110148 110 | -0.66106945 111 | -0.66065246 112 | -0.66064580 113 | 0.03079370 114 | 0.21385672 115 | 0.27939316 116 | 0.29862783 117 | 0.31143876 118 | 0.33434386 119 | 0.35326755 120 | 0.35435637 121 | 0.36754103 122 | 0.41423231 123 | 0.43479674 124 | 0.46988095 125 | 0.47056681 126 | 0.48536141 127 | 0.53051870 128 | 0.69941068 129 | 0.75092864 130 | 0.78991943 131 | 0.80393663 132 | 0.81439549 133 | 0.85717465 134 | 0.89110108 135 | 0.89144994 136 | 0.89148647 137 | 0.89787649 138 | 0.91881382 139 | 0.95301606 140 | 0.97028672 141 | 0.99048219 142 | 1.02414847 143 | 1.05907993 144 | 1.07061355 145 | 1.16143301 146 | 1.23821298 147 | 1.24764082 148 | 1.25352246 149 | 1.29686705 150 | 1.29881074 151 | 1.34032268 152 | 1.37866421 153 | 1.40152680 154 | 1.46513883 155 | 1.50411036 156 | 1.52135326 157 | 1.57043289 158 | 1.58222391 159 | 1.60278434 160 | 1.62243398 161 | 1.63634295 162 | 1.64966424 163 | 1.67015164 164 | 1.68679597 165 | 1.72741277 166 | 1.78099572 167 | 1.79154284 168 | 1.80289494 169 | 1.83540004 170 | 1.91726291 171 | 1.93895410 172 | 1.99372189 173 | 2.00401608 174 | 2.01761807 175 | 2.03866106 176 | 2.08017052 177 | 2.09067101 178 | 2.10932122 179 | 2.15089950 180 | 2.19444853 181 | 2.19960024 182 | 2.20697800 183 | 2.21700525 184 | 2.25111574 185 | 2.26387819 186 | 2.27982059 187 | 2.31338688 188 | 2.33826560 189 | 2.34709983 190 | 2.36155998 191 | 2.37881629 192 | 2.39224528 193 | 2.42755703 194 | K-point 3 0.50000000 0.54479425 0.04479425 0.05263158 195 | Spin component 1 196 | -1.62451990 197 | -0.74720430 198 | -0.74635643 199 | -0.74633425 200 | -0.66123243 201 | -0.66110148 202 | -0.66106945 203 | -0.66065246 204 | -0.66064580 205 | 0.03079370 206 | 0.21385672 207 | 0.27939316 208 | 0.29862783 209 | 0.31143876 210 | 0.33434386 211 | 0.35326755 212 | 0.35435637 213 | 0.36754103 214 | 0.41423231 215 | 0.43479674 216 | 0.46988095 217 | 0.47056681 218 | 0.48536141 219 | 0.53051870 220 | 0.69941068 221 | 0.75092864 222 | 0.78991943 223 | 0.80393663 224 | 0.81439549 225 | 0.85717465 226 | 0.89110108 227 | 0.89144994 228 | 0.89148647 229 | 0.89787649 230 | 0.91881382 231 | 0.95301606 232 | 0.97028672 233 | 0.99048219 234 | 1.02414847 235 | 1.05907993 236 | 1.07061355 237 | 1.16143301 238 | 1.23821298 239 | 1.24764082 240 | 1.25352246 241 | 1.29686704 242 | 1.29881074 243 | 1.34032268 244 | 1.37866421 245 | 1.40152680 246 | 1.46513883 247 | 1.50411036 248 | 1.52135326 249 | 1.57043289 250 | 1.58222391 251 | 1.60278434 252 | 1.62243398 253 | 1.63634295 254 | 1.64966424 255 | 1.67015164 256 | 1.68679597 257 | 1.72741277 258 | 1.78099572 259 | 1.79154284 260 | 1.80289494 261 | 1.83540004 262 | 1.91726291 263 | 1.93895410 264 | 1.99372189 265 | 2.00401608 266 | 2.01761807 267 | 2.03866106 268 | 2.08017052 269 | 2.09067101 270 | 2.10932122 271 | 2.15089950 272 | 2.19444853 273 | 2.19960024 274 | 2.20697800 275 | 2.21700525 276 | 2.25111574 277 | 2.26387819 278 | 2.27982059 279 | 2.31338688 280 | 2.33826560 281 | 2.34709983 282 | 2.36155999 283 | 2.37881629 284 | 2.39224529 285 | 2.42755703 286 | K-point 4 0.45520575 0.50000000 -0.04479425 0.05263158 287 | Spin component 1 288 | -1.62451989 289 | -0.74720430 290 | -0.74635643 291 | -0.74633425 292 | -0.66123243 293 | -0.66110148 294 | -0.66106945 295 | -0.66065246 296 | -0.66064580 297 | 0.03079370 298 | 0.21385672 299 | 0.27939316 300 | 0.29862783 301 | 0.31143876 302 | 0.33434386 303 | 0.35326755 304 | 0.35435637 305 | 0.36754103 306 | 0.41423231 307 | 0.43479674 308 | 0.46988095 309 | 0.47056681 310 | 0.48536141 311 | 0.53051870 312 | 0.69941068 313 | 0.75092864 314 | 0.78991943 315 | 0.80393663 316 | 0.81439549 317 | 0.85717465 318 | 0.89110108 319 | 0.89144994 320 | 0.89148647 321 | 0.89787649 322 | 0.91881382 323 | 0.95301606 324 | 0.97028672 325 | 0.99048219 326 | 1.02414847 327 | 1.05907993 328 | 1.07061355 329 | 1.16143301 330 | 1.23821298 331 | 1.24764082 332 | 1.25352246 333 | 1.29686704 334 | 1.29881074 335 | 1.34032268 336 | 1.37866421 337 | 1.40152680 338 | 1.46513883 339 | 1.50411036 340 | 1.52135326 341 | 1.57043289 342 | 1.58222391 343 | 1.60278434 344 | 1.62243398 345 | 1.63634295 346 | 1.64966424 347 | 1.67015164 348 | 1.68679597 349 | 1.72741277 350 | 1.78099572 351 | 1.79154284 352 | 1.80289494 353 | 1.83540004 354 | 1.91726291 355 | 1.93895410 356 | 1.99372189 357 | 2.00401608 358 | 2.01761807 359 | 2.03866106 360 | 2.08017052 361 | 2.09067101 362 | 2.10932122 363 | 2.15089950 364 | 2.19444853 365 | 2.19960024 366 | 2.20697800 367 | 2.21700525 368 | 2.25111574 369 | 2.26387819 370 | 2.27982059 371 | 2.31338688 372 | 2.33826560 373 | 2.34709983 374 | 2.36155998 375 | 2.37881629 376 | 2.39224528 377 | 2.42755703 378 | K-point 5 0.54479425 0.50000000 0.04479425 0.05263158 379 | Spin component 1 380 | -1.62451990 381 | -0.74720430 382 | -0.74635643 383 | -0.74633425 384 | -0.66123243 385 | -0.66110148 386 | -0.66106945 387 | -0.66065246 388 | -0.66064580 389 | 0.03079370 390 | 0.21385672 391 | 0.27939316 392 | 0.29862783 393 | 0.31143876 394 | 0.33434386 395 | 0.35326755 396 | 0.35435637 397 | 0.36754103 398 | 0.41423231 399 | 0.43479674 400 | 0.46988095 401 | 0.47056681 402 | 0.48536141 403 | 0.53051870 404 | 0.69941068 405 | 0.75092864 406 | 0.78991943 407 | 0.80393663 408 | 0.81439549 409 | 0.85717465 410 | 0.89110108 411 | 0.89144994 412 | 0.89148647 413 | 0.89787649 414 | 0.91881382 415 | 0.95301606 416 | 0.97028672 417 | 0.99048219 418 | 1.02414847 419 | 1.05907993 420 | 1.07061355 421 | 1.16143301 422 | 1.23821298 423 | 1.24764082 424 | 1.25352246 425 | 1.29686705 426 | 1.29881074 427 | 1.34032268 428 | 1.37866421 429 | 1.40152680 430 | 1.46513883 431 | 1.50411036 432 | 1.52135326 433 | 1.57043289 434 | 1.58222391 435 | 1.60278434 436 | 1.62243398 437 | 1.63634295 438 | 1.64966424 439 | 1.67015164 440 | 1.68679597 441 | 1.72741277 442 | 1.78099572 443 | 1.79154284 444 | 1.80289494 445 | 1.83540004 446 | 1.91726291 447 | 1.93895410 448 | 1.99372189 449 | 2.00401608 450 | 2.01761807 451 | 2.03866106 452 | 2.08017052 453 | 2.09067101 454 | 2.10932122 455 | 2.15089950 456 | 2.19444853 457 | 2.19960024 458 | 2.20697800 459 | 2.21700525 460 | 2.25111575 461 | 2.26387819 462 | 2.27982059 463 | 2.31338688 464 | 2.33826560 465 | 2.34709983 466 | 2.36155998 467 | 2.37881629 468 | 2.39224528 469 | 2.42755703 470 | K-point 6 0.45520575 0.45520575 0.00000000 0.05263158 471 | Spin component 1 472 | -1.62452197 473 | -0.74723522 474 | -0.74630817 475 | -0.74630811 476 | -0.66119352 477 | -0.66111534 478 | -0.66110789 479 | -0.66064987 480 | -0.66064972 481 | 0.02946788 482 | 0.21188341 483 | 0.28800611 484 | 0.30371968 485 | 0.30371989 486 | 0.33632407 487 | 0.35319469 488 | 0.35319487 489 | 0.36518428 490 | 0.41210772 491 | 0.43493352 492 | 0.47303853 493 | 0.47303874 494 | 0.48766724 495 | 0.52546496 496 | 0.69946753 497 | 0.75092901 498 | 0.79411154 499 | 0.79411162 500 | 0.80413488 501 | 0.86462376 502 | 0.89140483 503 | 0.89146041 504 | 0.89146041 505 | 0.91595075 506 | 0.91595079 507 | 0.96778662 508 | 0.96778664 509 | 0.97331604 510 | 1.01885929 511 | 1.03895171 512 | 1.06575991 513 | 1.17158249 514 | 1.25513554 515 | 1.25513563 516 | 1.25574625 517 | 1.29833104 518 | 1.29833107 519 | 1.33917902 520 | 1.40158520 521 | 1.40158521 522 | 1.45990677 523 | 1.51181070 524 | 1.51181073 525 | 1.55598192 526 | 1.58502549 527 | 1.58854994 528 | 1.59489422 529 | 1.65499666 530 | 1.65590500 531 | 1.65590501 532 | 1.69359042 533 | 1.74081751 534 | 1.77690678 535 | 1.77690679 536 | 1.80972494 537 | 1.82122446 538 | 1.92141601 539 | 1.96206791 540 | 1.99794421 541 | 2.01271752 542 | 2.01271752 543 | 2.02521615 544 | 2.08391897 545 | 2.08391899 546 | 2.12455818 547 | 2.15568249 548 | 2.15568252 549 | 2.21201377 550 | 2.22924742 551 | 2.22924748 552 | 2.23899083 553 | 2.27509436 554 | 2.28314377 555 | 2.30785316 556 | 2.30785318 557 | 2.34370164 558 | 2.35429491 559 | 2.35429491 560 | 2.38180574 561 | 2.44250548 562 | K-point 7 0.54479425 0.54479425 0.00000000 0.05263158 563 | Spin component 1 564 | -1.62452197 565 | -0.74723522 566 | -0.74630817 567 | -0.74630811 568 | -0.66119352 569 | -0.66111534 570 | -0.66110789 571 | -0.66064987 572 | -0.66064972 573 | 0.02946788 574 | 0.21188341 575 | 0.28800611 576 | 0.30371968 577 | 0.30371989 578 | 0.33632407 579 | 0.35319469 580 | 0.35319487 581 | 0.36518428 582 | 0.41210772 583 | 0.43493352 584 | 0.47303853 585 | 0.47303874 586 | 0.48766724 587 | 0.52546496 588 | 0.69946753 589 | 0.75092901 590 | 0.79411154 591 | 0.79411162 592 | 0.80413488 593 | 0.86462376 594 | 0.89140483 595 | 0.89146041 596 | 0.89146041 597 | 0.91595075 598 | 0.91595079 599 | 0.96778662 600 | 0.96778664 601 | 0.97331604 602 | 1.01885929 603 | 1.03895171 604 | 1.06575991 605 | 1.17158249 606 | 1.25513554 607 | 1.25513563 608 | 1.25574625 609 | 1.29833104 610 | 1.29833107 611 | 1.33917902 612 | 1.40158520 613 | 1.40158521 614 | 1.45990677 615 | 1.51181070 616 | 1.51181073 617 | 1.55598192 618 | 1.58502549 619 | 1.58854994 620 | 1.59489421 621 | 1.65499666 622 | 1.65590499 623 | 1.65590501 624 | 1.69359040 625 | 1.74081751 626 | 1.77690677 627 | 1.77690679 628 | 1.80972494 629 | 1.82122445 630 | 1.92141601 631 | 1.96206791 632 | 1.99794417 633 | 2.01271752 634 | 2.01271752 635 | 2.02521614 636 | 2.08391897 637 | 2.08391899 638 | 2.12455818 639 | 2.15568249 640 | 2.15568252 641 | 2.21201377 642 | 2.22924742 643 | 2.22924748 644 | 2.23899083 645 | 2.27509436 646 | 2.28314377 647 | 2.30785316 648 | 2.30785318 649 | 2.34370164 650 | 2.35429491 651 | 2.35429491 652 | 2.38180574 653 | 2.44250548 654 | K-point 8 0.45520575 0.45520575 -0.08958850 0.05263158 655 | Spin component 1 656 | -1.62451984 657 | -0.74718871 658 | -0.74639154 659 | -0.74635811 660 | -0.66121348 661 | -0.66108978 662 | -0.66103469 663 | -0.66065302 664 | -0.66065154 665 | 0.03128197 666 | 0.21441022 667 | 0.27281072 668 | 0.29803268 669 | 0.31358188 670 | 0.33532942 671 | 0.35345135 672 | 0.35377732 673 | 0.36744838 674 | 0.41888107 675 | 0.43500183 676 | 0.46870400 677 | 0.47092956 678 | 0.48472993 679 | 0.53499835 680 | 0.69912842 681 | 0.75092953 682 | 0.78223899 683 | 0.80256678 684 | 0.81329494 685 | 0.85051907 686 | 0.89133410 687 | 0.89148116 688 | 0.89149693 689 | 0.91169427 690 | 0.92071768 691 | 0.95086947 692 | 0.95506417 693 | 0.99565116 694 | 1.03736539 695 | 1.05703213 696 | 1.07731945 697 | 1.16319733 698 | 1.23574527 699 | 1.24328740 700 | 1.25459239 701 | 1.28353066 702 | 1.30683993 703 | 1.34109284 704 | 1.37734146 705 | 1.38397527 706 | 1.47030968 707 | 1.51101186 708 | 1.51151231 709 | 1.57433318 710 | 1.58514407 711 | 1.60456336 712 | 1.63274341 713 | 1.63783562 714 | 1.66041506 715 | 1.66916150 716 | 1.68947664 717 | 1.71432142 718 | 1.77818373 719 | 1.80080835 720 | 1.80842539 721 | 1.83568946 722 | 1.91110052 723 | 1.94535413 724 | 1.98077502 725 | 2.01109818 726 | 2.01908378 727 | 2.03863278 728 | 2.06311598 729 | 2.09213567 730 | 2.09900156 731 | 2.16452104 732 | 2.18352980 733 | 2.18990277 734 | 2.21869208 735 | 2.22016971 736 | 2.24196314 737 | 2.26243136 738 | 2.28948032 739 | 2.32454734 740 | 2.33568078 741 | 2.35047509 742 | 2.35849550 743 | 2.36530583 744 | 2.38864935 745 | 2.42052837 746 | K-point 9 0.54479425 0.54479425 0.08958850 0.05263158 747 | Spin component 1 748 | -1.62451984 749 | -0.74718871 750 | -0.74639154 751 | -0.74635811 752 | -0.66121348 753 | -0.66108978 754 | -0.66103469 755 | -0.66065302 756 | -0.66065154 757 | 0.03128197 758 | 0.21441022 759 | 0.27281072 760 | 0.29803268 761 | 0.31358188 762 | 0.33532942 763 | 0.35345135 764 | 0.35377732 765 | 0.36744838 766 | 0.41888107 767 | 0.43500184 768 | 0.46870400 769 | 0.47092956 770 | 0.48472993 771 | 0.53499835 772 | 0.69912842 773 | 0.75092953 774 | 0.78223899 775 | 0.80256678 776 | 0.81329494 777 | 0.85051907 778 | 0.89133410 779 | 0.89148116 780 | 0.89149693 781 | 0.91169427 782 | 0.92071768 783 | 0.95086947 784 | 0.95506417 785 | 0.99565116 786 | 1.03736539 787 | 1.05703213 788 | 1.07731945 789 | 1.16319733 790 | 1.23574527 791 | 1.24328740 792 | 1.25459239 793 | 1.28353066 794 | 1.30683993 795 | 1.34109284 796 | 1.37734146 797 | 1.38397527 798 | 1.47030968 799 | 1.51101186 800 | 1.51151230 801 | 1.57433318 802 | 1.58514407 803 | 1.60456336 804 | 1.63274341 805 | 1.63783562 806 | 1.66041506 807 | 1.66916150 808 | 1.68947664 809 | 1.71432142 810 | 1.77818373 811 | 1.80080835 812 | 1.80842539 813 | 1.83568946 814 | 1.91110052 815 | 1.94535413 816 | 1.98077502 817 | 2.01109818 818 | 2.01908378 819 | 2.03863278 820 | 2.06311598 821 | 2.09213567 822 | 2.09900156 823 | 2.16452104 824 | 2.18352980 825 | 2.18990277 826 | 2.21869208 827 | 2.22016971 828 | 2.24196314 829 | 2.26243136 830 | 2.28948032 831 | 2.32454733 832 | 2.33568078 833 | 2.35047509 834 | 2.35849550 835 | 2.36530583 836 | 2.38864934 837 | 2.42052837 838 | K-point 10 0.45520575 0.54479425 0.00000000 0.05263158 839 | Spin component 1 840 | -1.62451984 841 | -0.74718871 842 | -0.74639148 843 | -0.74635817 844 | -0.66121347 845 | -0.66108978 846 | -0.66103469 847 | -0.66065317 848 | -0.66065139 849 | 0.03128197 850 | 0.21441022 851 | 0.27281068 852 | 0.29803287 853 | 0.31358168 854 | 0.33532941 855 | 0.35345121 856 | 0.35377751 857 | 0.36744839 858 | 0.41888108 859 | 0.43500184 860 | 0.46870381 861 | 0.47092976 862 | 0.48472991 863 | 0.53499835 864 | 0.69912842 865 | 0.75092953 866 | 0.78223899 867 | 0.80256686 868 | 0.81329481 869 | 0.85051910 870 | 0.89133411 871 | 0.89148116 872 | 0.89149693 873 | 0.91169428 874 | 0.92071769 875 | 0.95086948 876 | 0.95506418 877 | 0.99565116 878 | 1.03736541 879 | 1.05703213 880 | 1.07731941 881 | 1.16319733 882 | 1.23574521 883 | 1.24328737 884 | 1.25459248 885 | 1.28353064 886 | 1.30683996 887 | 1.34109287 888 | 1.37734146 889 | 1.38397527 890 | 1.47030970 891 | 1.51101183 892 | 1.51151227 893 | 1.57433318 894 | 1.58514406 895 | 1.60456336 896 | 1.63274346 897 | 1.63783561 898 | 1.66041503 899 | 1.66916150 900 | 1.68947667 901 | 1.71432143 902 | 1.77818371 903 | 1.80080835 904 | 1.80842540 905 | 1.83568946 906 | 1.91110052 907 | 1.94535413 908 | 1.98077503 909 | 2.01109816 910 | 2.01908379 911 | 2.03863278 912 | 2.06311598 913 | 2.09213564 914 | 2.09900159 915 | 2.16452100 916 | 2.18352985 917 | 2.18990278 918 | 2.21869212 919 | 2.22016974 920 | 2.24196312 921 | 2.26243132 922 | 2.28948031 923 | 2.32454730 924 | 2.33568080 925 | 2.35047510 926 | 2.35849548 927 | 2.36530583 928 | 2.38864931 929 | 2.42052836 930 | K-point 11 0.54479425 0.45520575 0.00000000 0.05263158 931 | Spin component 1 932 | -1.62451984 933 | -0.74718871 934 | -0.74639148 935 | -0.74635817 936 | -0.66121348 937 | -0.66108978 938 | -0.66103469 939 | -0.66065317 940 | -0.66065139 941 | 0.03128197 942 | 0.21441022 943 | 0.27281068 944 | 0.29803287 945 | 0.31358168 946 | 0.33532941 947 | 0.35345121 948 | 0.35377751 949 | 0.36744839 950 | 0.41888108 951 | 0.43500184 952 | 0.46870381 953 | 0.47092976 954 | 0.48472991 955 | 0.53499835 956 | 0.69912843 957 | 0.75092953 958 | 0.78223899 959 | 0.80256686 960 | 0.81329481 961 | 0.85051910 962 | 0.89133410 963 | 0.89148116 964 | 0.89149693 965 | 0.91169428 966 | 0.92071769 967 | 0.95086947 968 | 0.95506418 969 | 0.99565116 970 | 1.03736541 971 | 1.05703213 972 | 1.07731941 973 | 1.16319733 974 | 1.23574521 975 | 1.24328737 976 | 1.25459248 977 | 1.28353064 978 | 1.30683996 979 | 1.34109287 980 | 1.37734146 981 | 1.38397527 982 | 1.47030970 983 | 1.51101183 984 | 1.51151227 985 | 1.57433318 986 | 1.58514406 987 | 1.60456336 988 | 1.63274346 989 | 1.63783561 990 | 1.66041503 991 | 1.66916150 992 | 1.68947667 993 | 1.71432143 994 | 1.77818371 995 | 1.80080835 996 | 1.80842540 997 | 1.83568946 998 | 1.91110052 999 | 1.94535413 1000 | 1.98077503 1001 | 2.01109815 1002 | 2.01908378 1003 | 2.03863278 1004 | 2.06311598 1005 | 2.09213564 1006 | 2.09900159 1007 | 2.16452100 1008 | 2.18352985 1009 | 2.18990278 1010 | 2.21869212 1011 | 2.22016973 1012 | 2.24196311 1013 | 2.26243132 1014 | 2.28948031 1015 | 2.32454730 1016 | 2.33568080 1017 | 2.35047510 1018 | 2.35849548 1019 | 2.36530583 1020 | 2.38864931 1021 | 2.42052836 1022 | K-point 12 0.45520575 0.41041150 -0.04479425 0.05263158 1023 | Spin component 1 1024 | -1.62452184 1025 | -0.74722022 1026 | -0.74634947 1027 | -0.74632694 1028 | -0.66118358 1029 | -0.66109668 1030 | -0.66107062 1031 | -0.66065601 1032 | -0.66064971 1033 | 0.02999732 1034 | 0.21236321 1035 | 0.28010047 1036 | 0.29880966 1037 | 0.31163499 1038 | 0.33662806 1039 | 0.35222300 1040 | 0.35358086 1041 | 0.36621690 1042 | 0.41585585 1043 | 0.43526250 1044 | 0.47203838 1045 | 0.47297558 1046 | 0.48708746 1047 | 0.53064125 1048 | 0.69900698 1049 | 0.75092932 1050 | 0.77852650 1051 | 0.79446274 1052 | 0.81150599 1053 | 0.86091828 1054 | 0.89135804 1055 | 0.89147182 1056 | 0.89150048 1057 | 0.91309901 1058 | 0.92664139 1059 | 0.95350159 1060 | 0.96605843 1061 | 0.98127147 1062 | 1.02431523 1063 | 1.03981940 1064 | 1.07797454 1065 | 1.17275117 1066 | 1.24382445 1067 | 1.24859313 1068 | 1.26572349 1069 | 1.29534734 1070 | 1.29735602 1071 | 1.34062330 1072 | 1.37952273 1073 | 1.40089525 1074 | 1.46399076 1075 | 1.49863403 1076 | 1.51879851 1077 | 1.56221861 1078 | 1.58883333 1079 | 1.60289035 1080 | 1.61366556 1081 | 1.64279383 1082 | 1.65391030 1083 | 1.66080224 1084 | 1.69073144 1085 | 1.73824764 1086 | 1.77528906 1087 | 1.77795035 1088 | 1.81998870 1089 | 1.82531820 1090 | 1.91113925 1091 | 1.96119224 1092 | 1.98945024 1093 | 2.00737156 1094 | 2.01987218 1095 | 2.03340242 1096 | 2.06934314 1097 | 2.08590373 1098 | 2.11851180 1099 | 2.14921349 1100 | 2.18519078 1101 | 2.20211309 1102 | 2.21384626 1103 | 2.22285562 1104 | 2.24251656 1105 | 2.26202091 1106 | 2.29296944 1107 | 2.30831971 1108 | 2.32067742 1109 | 2.34130587 1110 | 2.34821525 1111 | 2.36268681 1112 | 2.38933419 1113 | 2.41926598 1114 | K-point 13 0.54479425 0.58958850 0.04479425 0.05263158 1115 | Spin component 1 1116 | -1.62452184 1117 | -0.74722022 1118 | -0.74634947 1119 | -0.74632694 1120 | -0.66118358 1121 | -0.66109668 1122 | -0.66107062 1123 | -0.66065601 1124 | -0.66064971 1125 | 0.02999732 1126 | 0.21236321 1127 | 0.28010047 1128 | 0.29880966 1129 | 0.31163499 1130 | 0.33662806 1131 | 0.35222300 1132 | 0.35358086 1133 | 0.36621690 1134 | 0.41585585 1135 | 0.43526250 1136 | 0.47203838 1137 | 0.47297558 1138 | 0.48708746 1139 | 0.53064125 1140 | 0.69900698 1141 | 0.75092932 1142 | 0.77852650 1143 | 0.79446274 1144 | 0.81150599 1145 | 0.86091828 1146 | 0.89135804 1147 | 0.89147182 1148 | 0.89150048 1149 | 0.91309901 1150 | 0.92664139 1151 | 0.95350159 1152 | 0.96605843 1153 | 0.98127147 1154 | 1.02431523 1155 | 1.03981940 1156 | 1.07797454 1157 | 1.17275117 1158 | 1.24382445 1159 | 1.24859313 1160 | 1.26572349 1161 | 1.29534734 1162 | 1.29735602 1163 | 1.34062330 1164 | 1.37952273 1165 | 1.40089525 1166 | 1.46399076 1167 | 1.49863403 1168 | 1.51879851 1169 | 1.56221861 1170 | 1.58883333 1171 | 1.60289035 1172 | 1.61366556 1173 | 1.64279383 1174 | 1.65391030 1175 | 1.66080224 1176 | 1.69073144 1177 | 1.73824764 1178 | 1.77528906 1179 | 1.77795035 1180 | 1.81998870 1181 | 1.82531820 1182 | 1.91113925 1183 | 1.96119224 1184 | 1.98945024 1185 | 2.00737156 1186 | 2.01987218 1187 | 2.03340242 1188 | 2.06934314 1189 | 2.08590373 1190 | 2.11851180 1191 | 2.14921349 1192 | 2.18519078 1193 | 2.20211309 1194 | 2.21384626 1195 | 2.22285562 1196 | 2.24251656 1197 | 2.26202091 1198 | 2.29296944 1199 | 2.30831971 1200 | 2.32067742 1201 | 2.34130586 1202 | 2.34821525 1203 | 2.36268681 1204 | 2.38933419 1205 | 2.41926598 1206 | K-point 14 0.45520575 0.50000000 0.04479425 0.05263158 1207 | Spin component 1 1208 | -1.62452184 1209 | -0.74722022 1210 | -0.74634947 1211 | -0.74632694 1212 | -0.66118358 1213 | -0.66109668 1214 | -0.66107062 1215 | -0.66065601 1216 | -0.66064971 1217 | 0.02999732 1218 | 0.21236321 1219 | 0.28010048 1220 | 0.29880967 1221 | 0.31163500 1222 | 0.33662807 1223 | 0.35222283 1224 | 0.35358086 1225 | 0.36621705 1226 | 0.41585584 1227 | 0.43526247 1228 | 0.47203843 1229 | 0.47297558 1230 | 0.48708745 1231 | 0.53064124 1232 | 0.69900698 1233 | 0.75092932 1234 | 0.77852647 1235 | 0.79446276 1236 | 0.81150604 1237 | 0.86091825 1238 | 0.89135805 1239 | 0.89147182 1240 | 0.89150048 1241 | 0.91309902 1242 | 0.92664139 1243 | 0.95350157 1244 | 0.96605846 1245 | 0.98127143 1246 | 1.02431523 1247 | 1.03981939 1248 | 1.07797455 1249 | 1.17275117 1250 | 1.24382438 1251 | 1.24859313 1252 | 1.26572354 1253 | 1.29534734 1254 | 1.29735602 1255 | 1.34062331 1256 | 1.37952273 1257 | 1.40089526 1258 | 1.46399074 1259 | 1.49863407 1260 | 1.51879851 1261 | 1.56221862 1262 | 1.58883332 1263 | 1.60289032 1264 | 1.61366555 1265 | 1.64279384 1266 | 1.65391029 1267 | 1.66080223 1268 | 1.69073145 1269 | 1.73824765 1270 | 1.77528904 1271 | 1.77795033 1272 | 1.81998871 1273 | 1.82531824 1274 | 1.91113925 1275 | 1.96119224 1276 | 1.98945026 1277 | 2.00737156 1278 | 2.01987220 1279 | 2.03340240 1280 | 2.06934313 1281 | 2.08590379 1282 | 2.11851182 1283 | 2.14921350 1284 | 2.18519075 1285 | 2.20211311 1286 | 2.21384626 1287 | 2.22285562 1288 | 2.24251651 1289 | 2.26202092 1290 | 2.29296947 1291 | 2.30831972 1292 | 2.32067743 1293 | 2.34130585 1294 | 2.34821524 1295 | 2.36268681 1296 | 2.38933419 1297 | 2.41926600 1298 | K-point 15 0.54479425 0.50000000 -0.04479425 0.05263158 1299 | Spin component 1 1300 | -1.62452184 1301 | -0.74722022 1302 | -0.74634947 1303 | -0.74632694 1304 | -0.66118358 1305 | -0.66109668 1306 | -0.66107062 1307 | -0.66065601 1308 | -0.66064971 1309 | 0.02999732 1310 | 0.21236321 1311 | 0.28010048 1312 | 0.29880967 1313 | 0.31163500 1314 | 0.33662807 1315 | 0.35222283 1316 | 0.35358086 1317 | 0.36621705 1318 | 0.41585584 1319 | 0.43526247 1320 | 0.47203843 1321 | 0.47297558 1322 | 0.48708745 1323 | 0.53064124 1324 | 0.69900698 1325 | 0.75092932 1326 | 0.77852647 1327 | 0.79446276 1328 | 0.81150604 1329 | 0.86091825 1330 | 0.89135805 1331 | 0.89147182 1332 | 0.89150048 1333 | 0.91309902 1334 | 0.92664139 1335 | 0.95350157 1336 | 0.96605846 1337 | 0.98127143 1338 | 1.02431523 1339 | 1.03981939 1340 | 1.07797455 1341 | 1.17275117 1342 | 1.24382438 1343 | 1.24859313 1344 | 1.26572354 1345 | 1.29534734 1346 | 1.29735602 1347 | 1.34062331 1348 | 1.37952273 1349 | 1.40089526 1350 | 1.46399074 1351 | 1.49863407 1352 | 1.51879852 1353 | 1.56221862 1354 | 1.58883332 1355 | 1.60289032 1356 | 1.61366554 1357 | 1.64279383 1358 | 1.65391029 1359 | 1.66080223 1360 | 1.69073145 1361 | 1.73824765 1362 | 1.77528904 1363 | 1.77795033 1364 | 1.81998871 1365 | 1.82531824 1366 | 1.91113925 1367 | 1.96119224 1368 | 1.98945025 1369 | 2.00737155 1370 | 2.01987218 1371 | 2.03340240 1372 | 2.06934313 1373 | 2.08590379 1374 | 2.11851182 1375 | 2.14921350 1376 | 2.18519075 1377 | 2.20211311 1378 | 2.21384625 1379 | 2.22285561 1380 | 2.24251650 1381 | 2.26202092 1382 | 2.29296947 1383 | 2.30831972 1384 | 2.32067743 1385 | 2.34130585 1386 | 2.34821524 1387 | 2.36268681 1388 | 2.38933418 1389 | 2.41926600 1390 | K-point 16 0.41041150 0.45520575 -0.04479425 0.05263158 1391 | Spin component 1 1392 | -1.62452184 1393 | -0.74722021 1394 | -0.74634947 1395 | -0.74632694 1396 | -0.66118358 1397 | -0.66109668 1398 | -0.66107062 1399 | -0.66065601 1400 | -0.66064971 1401 | 0.02999732 1402 | 0.21236321 1403 | 0.28010047 1404 | 0.29880966 1405 | 0.31163499 1406 | 0.33662806 1407 | 0.35222300 1408 | 0.35358086 1409 | 0.36621690 1410 | 0.41585585 1411 | 0.43526250 1412 | 0.47203838 1413 | 0.47297558 1414 | 0.48708746 1415 | 0.53064125 1416 | 0.69900698 1417 | 0.75092932 1418 | 0.77852650 1419 | 0.79446274 1420 | 0.81150599 1421 | 0.86091828 1422 | 0.89135804 1423 | 0.89147182 1424 | 0.89150048 1425 | 0.91309901 1426 | 0.92664139 1427 | 0.95350159 1428 | 0.96605843 1429 | 0.98127147 1430 | 1.02431523 1431 | 1.03981940 1432 | 1.07797454 1433 | 1.17275117 1434 | 1.24382445 1435 | 1.24859313 1436 | 1.26572349 1437 | 1.29534734 1438 | 1.29735602 1439 | 1.34062330 1440 | 1.37952274 1441 | 1.40089525 1442 | 1.46399076 1443 | 1.49863403 1444 | 1.51879851 1445 | 1.56221861 1446 | 1.58883333 1447 | 1.60289035 1448 | 1.61366556 1449 | 1.64279383 1450 | 1.65391030 1451 | 1.66080224 1452 | 1.69073144 1453 | 1.73824764 1454 | 1.77528906 1455 | 1.77795035 1456 | 1.81998870 1457 | 1.82531820 1458 | 1.91113925 1459 | 1.96119224 1460 | 1.98945024 1461 | 2.00737156 1462 | 2.01987217 1463 | 2.03340242 1464 | 2.06934314 1465 | 2.08590373 1466 | 2.11851180 1467 | 2.14921349 1468 | 2.18519078 1469 | 2.20211309 1470 | 2.21384626 1471 | 2.22285562 1472 | 2.24251656 1473 | 2.26202091 1474 | 2.29296944 1475 | 2.30831971 1476 | 2.32067742 1477 | 2.34130586 1478 | 2.34821525 1479 | 2.36268681 1480 | 2.38933419 1481 | 2.41926598 1482 | K-point 17 0.58958850 0.54479425 0.04479425 0.05263158 1483 | Spin component 1 1484 | -1.62452184 1485 | -0.74722021 1486 | -0.74634947 1487 | -0.74632694 1488 | -0.66118358 1489 | -0.66109668 1490 | -0.66107062 1491 | -0.66065601 1492 | -0.66064971 1493 | 0.02999732 1494 | 0.21236321 1495 | 0.28010047 1496 | 0.29880966 1497 | 0.31163499 1498 | 0.33662806 1499 | 0.35222300 1500 | 0.35358086 1501 | 0.36621690 1502 | 0.41585585 1503 | 0.43526250 1504 | 0.47203838 1505 | 0.47297558 1506 | 0.48708746 1507 | 0.53064125 1508 | 0.69900698 1509 | 0.75092932 1510 | 0.77852650 1511 | 0.79446274 1512 | 0.81150599 1513 | 0.86091828 1514 | 0.89135804 1515 | 0.89147182 1516 | 0.89150048 1517 | 0.91309901 1518 | 0.92664139 1519 | 0.95350159 1520 | 0.96605843 1521 | 0.98127147 1522 | 1.02431523 1523 | 1.03981940 1524 | 1.07797454 1525 | 1.17275117 1526 | 1.24382445 1527 | 1.24859313 1528 | 1.26572349 1529 | 1.29534734 1530 | 1.29735602 1531 | 1.34062330 1532 | 1.37952273 1533 | 1.40089525 1534 | 1.46399076 1535 | 1.49863403 1536 | 1.51879851 1537 | 1.56221861 1538 | 1.58883333 1539 | 1.60289035 1540 | 1.61366556 1541 | 1.64279383 1542 | 1.65391030 1543 | 1.66080224 1544 | 1.69073144 1545 | 1.73824764 1546 | 1.77528906 1547 | 1.77795035 1548 | 1.81998871 1549 | 1.82531820 1550 | 1.91113925 1551 | 1.96119224 1552 | 1.98945024 1553 | 2.00737156 1554 | 2.01987218 1555 | 2.03340242 1556 | 2.06934314 1557 | 2.08590373 1558 | 2.11851180 1559 | 2.14921349 1560 | 2.18519078 1561 | 2.20211309 1562 | 2.21384626 1563 | 2.22285562 1564 | 2.24251656 1565 | 2.26202091 1566 | 2.29296944 1567 | 2.30831971 1568 | 2.32067742 1569 | 2.34130586 1570 | 2.34821525 1571 | 2.36268681 1572 | 2.38933419 1573 | 2.41926598 1574 | K-point 18 0.50000000 0.45520575 0.04479425 0.05263158 1575 | Spin component 1 1576 | -1.62452184 1577 | -0.74722022 1578 | -0.74634947 1579 | -0.74632694 1580 | -0.66118358 1581 | -0.66109668 1582 | -0.66107062 1583 | -0.66065601 1584 | -0.66064971 1585 | 0.02999732 1586 | 0.21236321 1587 | 0.28010048 1588 | 0.29880967 1589 | 0.31163500 1590 | 0.33662807 1591 | 0.35222283 1592 | 0.35358086 1593 | 0.36621705 1594 | 0.41585584 1595 | 0.43526247 1596 | 0.47203843 1597 | 0.47297558 1598 | 0.48708745 1599 | 0.53064124 1600 | 0.69900698 1601 | 0.75092932 1602 | 0.77852647 1603 | 0.79446276 1604 | 0.81150604 1605 | 0.86091825 1606 | 0.89135805 1607 | 0.89147182 1608 | 0.89150048 1609 | 0.91309902 1610 | 0.92664139 1611 | 0.95350157 1612 | 0.96605846 1613 | 0.98127143 1614 | 1.02431523 1615 | 1.03981939 1616 | 1.07797455 1617 | 1.17275117 1618 | 1.24382438 1619 | 1.24859313 1620 | 1.26572354 1621 | 1.29534734 1622 | 1.29735602 1623 | 1.34062331 1624 | 1.37952273 1625 | 1.40089526 1626 | 1.46399074 1627 | 1.49863407 1628 | 1.51879851 1629 | 1.56221862 1630 | 1.58883332 1631 | 1.60289032 1632 | 1.61366554 1633 | 1.64279383 1634 | 1.65391029 1635 | 1.66080223 1636 | 1.69073145 1637 | 1.73824765 1638 | 1.77528904 1639 | 1.77795033 1640 | 1.81998871 1641 | 1.82531824 1642 | 1.91113925 1643 | 1.96119224 1644 | 1.98945025 1645 | 2.00737155 1646 | 2.01987218 1647 | 2.03340240 1648 | 2.06934313 1649 | 2.08590379 1650 | 2.11851182 1651 | 2.14921350 1652 | 2.18519075 1653 | 2.20211311 1654 | 2.21384625 1655 | 2.22285561 1656 | 2.24251650 1657 | 2.26202092 1658 | 2.29296947 1659 | 2.30831972 1660 | 2.32067743 1661 | 2.34130584 1662 | 2.34821524 1663 | 2.36268681 1664 | 2.38933418 1665 | 2.41926600 1666 | K-point 19 0.50000000 0.54479425 -0.04479425 0.05263158 1667 | Spin component 1 1668 | -1.62452184 1669 | -0.74722022 1670 | -0.74634947 1671 | -0.74632694 1672 | -0.66118358 1673 | -0.66109668 1674 | -0.66107062 1675 | -0.66065601 1676 | -0.66064971 1677 | 0.02999732 1678 | 0.21236321 1679 | 0.28010048 1680 | 0.29880967 1681 | 0.31163500 1682 | 0.33662807 1683 | 0.35222283 1684 | 0.35358086 1685 | 0.36621705 1686 | 0.41585584 1687 | 0.43526247 1688 | 0.47203843 1689 | 0.47297558 1690 | 0.48708745 1691 | 0.53064124 1692 | 0.69900698 1693 | 0.75092932 1694 | 0.77852647 1695 | 0.79446276 1696 | 0.81150604 1697 | 0.86091825 1698 | 0.89135805 1699 | 0.89147182 1700 | 0.89150048 1701 | 0.91309902 1702 | 0.92664139 1703 | 0.95350157 1704 | 0.96605846 1705 | 0.98127143 1706 | 1.02431523 1707 | 1.03981939 1708 | 1.07797455 1709 | 1.17275117 1710 | 1.24382438 1711 | 1.24859313 1712 | 1.26572354 1713 | 1.29534734 1714 | 1.29735602 1715 | 1.34062331 1716 | 1.37952273 1717 | 1.40089526 1718 | 1.46399074 1719 | 1.49863407 1720 | 1.51879852 1721 | 1.56221862 1722 | 1.58883332 1723 | 1.60289032 1724 | 1.61366554 1725 | 1.64279383 1726 | 1.65391029 1727 | 1.66080223 1728 | 1.69073145 1729 | 1.73824765 1730 | 1.77528904 1731 | 1.77795033 1732 | 1.81998871 1733 | 1.82531824 1734 | 1.91113925 1735 | 1.96119224 1736 | 1.98945025 1737 | 2.00737155 1738 | 2.01987218 1739 | 2.03340240 1740 | 2.06934313 1741 | 2.08590379 1742 | 2.11851182 1743 | 2.14921350 1744 | 2.18519075 1745 | 2.20211311 1746 | 2.21384625 1747 | 2.22285562 1748 | 2.24251650 1749 | 2.26202092 1750 | 2.29296947 1751 | 2.30831972 1752 | 2.32067743 1753 | 2.34130585 1754 | 2.34821524 1755 | 2.36268681 1756 | 2.38933418 1757 | 2.41926600 1758 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/NbFeSb.holes.bands: -------------------------------------------------------------------------------- 1 | Number of k-points 19 2 | Number of spin components 1 3 | Number of electrons 36.00 4 | Number of eigenvalues 90 5 | Fermi energy (in atomic units) 0.402972 6 | Unit cell vectors 7 | 0.000000 5.629011 5.629011 8 | 5.629011 0.000000 5.629011 9 | 5.629011 5.629011 0.000000 10 | K-point 1 0.50000000 0.50000000 0.50000000 0.05263158 11 | Spin component 1 12 | -1.62454273 13 | -0.74745214 14 | -0.74678012 15 | -0.74678012 16 | -0.66079953 17 | -0.66076760 18 | -0.66076760 19 | -0.66015370 20 | -0.66015370 21 | 0.03597494 22 | 0.17426065 23 | 0.25337328 24 | 0.25337328 25 | 0.33533457 26 | 0.33533457 27 | 0.34198039 28 | 0.39047748 29 | 0.39047748 30 | 0.45582001 31 | 0.45582001 32 | 0.46035209 33 | 0.51586699 34 | 0.59025571 35 | 0.59025571 36 | 0.61399735 37 | 0.61399735 38 | 0.75092097 39 | 0.77433317 40 | 0.82288733 41 | 0.82288733 42 | 0.84732585 43 | 0.89130013 44 | 0.89151539 45 | 0.89151539 46 | 0.91001167 47 | 0.93908930 48 | 0.93908930 49 | 1.07333996 50 | 1.08548406 51 | 1.08548406 52 | 1.13007161 53 | 1.17977717 54 | 1.18604500 55 | 1.18604500 56 | 1.23721507 57 | 1.33817176 58 | 1.33817176 59 | 1.34129605 60 | 1.44406475 61 | 1.44406476 62 | 1.46244887 63 | 1.51383908 64 | 1.52141886 65 | 1.52141886 66 | 1.56707257 67 | 1.56707257 68 | 1.57164905 69 | 1.62141203 70 | 1.68172290 71 | 1.69001177 72 | 1.69001177 73 | 1.77342987 74 | 1.77342987 75 | 1.80565569 76 | 1.80565569 77 | 1.87812494 78 | 1.87812494 79 | 1.94792589 80 | 1.98690064 81 | 1.98690064 82 | 2.05441424 83 | 2.08576192 84 | 2.08576192 85 | 2.10737364 86 | 2.11423543 87 | 2.11679414 88 | 2.11679414 89 | 2.14895478 90 | 2.17780166 91 | 2.17780166 92 | 2.17997786 93 | 2.23594232 94 | 2.29317537 95 | 2.29317537 96 | 2.32520542 97 | 2.32520542 98 | 2.33207134 99 | 2.39645315 100 | 2.39645315 101 | 2.39651486 102 | K-point 2 0.50000000 0.45520575 0.45520575 0.05263158 103 | Spin component 1 104 | -1.62454279 105 | -0.74742675 106 | -0.74677888 107 | -0.74676295 108 | -0.66080075 109 | -0.66076947 110 | -0.66076924 111 | -0.66020744 112 | -0.66015381 113 | 0.03512693 114 | 0.17653190 115 | 0.25347107 116 | 0.25360122 117 | 0.33549244 118 | 0.33609267 119 | 0.34158465 120 | 0.38886212 121 | 0.38949319 122 | 0.45376063 123 | 0.45636738 124 | 0.46103901 125 | 0.51911872 126 | 0.57673455 127 | 0.58521545 128 | 0.62099213 129 | 0.62537800 130 | 0.75092810 131 | 0.77347412 132 | 0.81668695 133 | 0.81917440 134 | 0.84984577 135 | 0.89138726 136 | 0.89151690 137 | 0.89152444 138 | 0.91379349 139 | 0.94179836 140 | 0.94641062 141 | 1.05254917 142 | 1.08660864 143 | 1.09005225 144 | 1.14599951 145 | 1.17274528 146 | 1.18572890 147 | 1.18807782 148 | 1.23617139 149 | 1.33635263 150 | 1.34546460 151 | 1.34645681 152 | 1.42375047 153 | 1.44524373 154 | 1.46273748 155 | 1.50202476 156 | 1.50642041 157 | 1.52555415 158 | 1.56038559 159 | 1.58711016 160 | 1.59956822 161 | 1.61700358 162 | 1.67205876 163 | 1.67752356 164 | 1.70866705 165 | 1.76842633 166 | 1.77993013 167 | 1.80739799 168 | 1.80789051 169 | 1.87530496 170 | 1.88386281 171 | 1.94706892 172 | 1.98179992 173 | 1.98279685 174 | 2.03374772 175 | 2.07353538 176 | 2.08934316 177 | 2.10127643 178 | 2.10944932 179 | 2.11488586 180 | 2.13620387 181 | 2.14375656 182 | 2.17990471 183 | 2.18980851 184 | 2.20135100 185 | 2.23178818 186 | 2.28217662 187 | 2.28288901 188 | 2.32644308 189 | 2.33032291 190 | 2.33318782 191 | 2.39351613 192 | 2.39971330 193 | 2.40069746 194 | K-point 3 0.50000000 0.54479425 0.54479425 0.05263158 195 | Spin component 1 196 | -1.62454279 197 | -0.74742675 198 | -0.74677888 199 | -0.74676295 200 | -0.66080075 201 | -0.66076947 202 | -0.66076924 203 | -0.66020744 204 | -0.66015381 205 | 0.03512693 206 | 0.17653190 207 | 0.25347107 208 | 0.25360122 209 | 0.33549244 210 | 0.33609267 211 | 0.34158465 212 | 0.38886212 213 | 0.38949319 214 | 0.45376063 215 | 0.45636738 216 | 0.46103901 217 | 0.51911872 218 | 0.57673455 219 | 0.58521545 220 | 0.62099213 221 | 0.62537800 222 | 0.75092810 223 | 0.77347412 224 | 0.81668695 225 | 0.81917440 226 | 0.84984577 227 | 0.89138726 228 | 0.89151690 229 | 0.89152444 230 | 0.91379349 231 | 0.94179836 232 | 0.94641062 233 | 1.05254918 234 | 1.08660864 235 | 1.09005225 236 | 1.14599951 237 | 1.17274528 238 | 1.18572890 239 | 1.18807782 240 | 1.23617139 241 | 1.33635263 242 | 1.34546460 243 | 1.34645681 244 | 1.42375047 245 | 1.44524373 246 | 1.46273749 247 | 1.50202476 248 | 1.50642041 249 | 1.52555415 250 | 1.56038559 251 | 1.58711016 252 | 1.59956822 253 | 1.61700358 254 | 1.67205876 255 | 1.67752356 256 | 1.70866705 257 | 1.76842633 258 | 1.77993013 259 | 1.80739799 260 | 1.80789051 261 | 1.87530496 262 | 1.88386281 263 | 1.94706892 264 | 1.98179992 265 | 1.98279685 266 | 2.03374772 267 | 2.07353538 268 | 2.08934316 269 | 2.10127643 270 | 2.10944932 271 | 2.11488586 272 | 2.13620387 273 | 2.14375656 274 | 2.17990471 275 | 2.18980851 276 | 2.20135100 277 | 2.23178818 278 | 2.28217663 279 | 2.28288901 280 | 2.32644308 281 | 2.33032291 282 | 2.33318782 283 | 2.39351613 284 | 2.39971330 285 | 2.40069746 286 | K-point 4 0.45520575 0.50000000 0.45520575 0.05263158 287 | Spin component 1 288 | -1.62454279 289 | -0.74742675 290 | -0.74677888 291 | -0.74676295 292 | -0.66080075 293 | -0.66076947 294 | -0.66076924 295 | -0.66020744 296 | -0.66015381 297 | 0.03512693 298 | 0.17653190 299 | 0.25347107 300 | 0.25360122 301 | 0.33549244 302 | 0.33609267 303 | 0.34158465 304 | 0.38886212 305 | 0.38949319 306 | 0.45376063 307 | 0.45636738 308 | 0.46103901 309 | 0.51911872 310 | 0.57673455 311 | 0.58521545 312 | 0.62099213 313 | 0.62537800 314 | 0.75092810 315 | 0.77347412 316 | 0.81668695 317 | 0.81917440 318 | 0.84984577 319 | 0.89138726 320 | 0.89151690 321 | 0.89152444 322 | 0.91379349 323 | 0.94179836 324 | 0.94641062 325 | 1.05254918 326 | 1.08660864 327 | 1.09005225 328 | 1.14599951 329 | 1.17274528 330 | 1.18572890 331 | 1.18807782 332 | 1.23617139 333 | 1.33635263 334 | 1.34546460 335 | 1.34645681 336 | 1.42375047 337 | 1.44524373 338 | 1.46273749 339 | 1.50202476 340 | 1.50642041 341 | 1.52555415 342 | 1.56038559 343 | 1.58711016 344 | 1.59956822 345 | 1.61700358 346 | 1.67205876 347 | 1.67752356 348 | 1.70866705 349 | 1.76842633 350 | 1.77993013 351 | 1.80739799 352 | 1.80789051 353 | 1.87530496 354 | 1.88386281 355 | 1.94706892 356 | 1.98179992 357 | 1.98279685 358 | 2.03374772 359 | 2.07353538 360 | 2.08934316 361 | 2.10127643 362 | 2.10944932 363 | 2.11488587 364 | 2.13620387 365 | 2.14375657 366 | 2.17990471 367 | 2.18980851 368 | 2.20135101 369 | 2.23178818 370 | 2.28217663 371 | 2.28288901 372 | 2.32644308 373 | 2.33032291 374 | 2.33318782 375 | 2.39351613 376 | 2.39971330 377 | 2.40069746 378 | K-point 5 0.54479425 0.50000000 0.54479425 0.05263158 379 | Spin component 1 380 | -1.62454279 381 | -0.74742675 382 | -0.74677888 383 | -0.74676295 384 | -0.66080075 385 | -0.66076947 386 | -0.66076924 387 | -0.66020744 388 | -0.66015381 389 | 0.03512693 390 | 0.17653190 391 | 0.25347107 392 | 0.25360122 393 | 0.33549244 394 | 0.33609267 395 | 0.34158465 396 | 0.38886212 397 | 0.38949319 398 | 0.45376063 399 | 0.45636738 400 | 0.46103901 401 | 0.51911872 402 | 0.57673455 403 | 0.58521545 404 | 0.62099213 405 | 0.62537800 406 | 0.75092810 407 | 0.77347412 408 | 0.81668695 409 | 0.81917440 410 | 0.84984577 411 | 0.89138726 412 | 0.89151690 413 | 0.89152444 414 | 0.91379349 415 | 0.94179836 416 | 0.94641062 417 | 1.05254917 418 | 1.08660864 419 | 1.09005225 420 | 1.14599951 421 | 1.17274528 422 | 1.18572890 423 | 1.18807782 424 | 1.23617139 425 | 1.33635263 426 | 1.34546460 427 | 1.34645681 428 | 1.42375047 429 | 1.44524373 430 | 1.46273748 431 | 1.50202476 432 | 1.50642041 433 | 1.52555415 434 | 1.56038559 435 | 1.58711016 436 | 1.59956822 437 | 1.61700358 438 | 1.67205876 439 | 1.67752356 440 | 1.70866705 441 | 1.76842633 442 | 1.77993013 443 | 1.80739799 444 | 1.80789051 445 | 1.87530496 446 | 1.88386281 447 | 1.94706892 448 | 1.98179992 449 | 1.98279685 450 | 2.03374772 451 | 2.07353538 452 | 2.08934316 453 | 2.10127643 454 | 2.10944932 455 | 2.11488587 456 | 2.13620387 457 | 2.14375656 458 | 2.17990471 459 | 2.18980851 460 | 2.20135100 461 | 2.23178818 462 | 2.28217663 463 | 2.28288901 464 | 2.32644308 465 | 2.33032291 466 | 2.33318782 467 | 2.39351613 468 | 2.39971330 469 | 2.40069746 470 | K-point 6 0.45520575 0.45520575 0.50000000 0.05263158 471 | Spin component 1 472 | -1.62454279 473 | -0.74742675 474 | -0.74677888 475 | -0.74676295 476 | -0.66080075 477 | -0.66076947 478 | -0.66076924 479 | -0.66020744 480 | -0.66015381 481 | 0.03512693 482 | 0.17653190 483 | 0.25347107 484 | 0.25360122 485 | 0.33549244 486 | 0.33609267 487 | 0.34158465 488 | 0.38886212 489 | 0.38949319 490 | 0.45376063 491 | 0.45636738 492 | 0.46103901 493 | 0.51911872 494 | 0.57673455 495 | 0.58521545 496 | 0.62099213 497 | 0.62537800 498 | 0.75092811 499 | 0.77347412 500 | 0.81668695 501 | 0.81917440 502 | 0.84984577 503 | 0.89138726 504 | 0.89151690 505 | 0.89152444 506 | 0.91379349 507 | 0.94179836 508 | 0.94641062 509 | 1.05254917 510 | 1.08660864 511 | 1.09005225 512 | 1.14599951 513 | 1.17274528 514 | 1.18572890 515 | 1.18807782 516 | 1.23617139 517 | 1.33635263 518 | 1.34546460 519 | 1.34645681 520 | 1.42375047 521 | 1.44524373 522 | 1.46273749 523 | 1.50202476 524 | 1.50642041 525 | 1.52555415 526 | 1.56038559 527 | 1.58711016 528 | 1.59956822 529 | 1.61700358 530 | 1.67205876 531 | 1.67752356 532 | 1.70866705 533 | 1.76842633 534 | 1.77993013 535 | 1.80739799 536 | 1.80789051 537 | 1.87530496 538 | 1.88386281 539 | 1.94706892 540 | 1.98179992 541 | 1.98279685 542 | 2.03374772 543 | 2.07353538 544 | 2.08934316 545 | 2.10127643 546 | 2.10944932 547 | 2.11488586 548 | 2.13620387 549 | 2.14375656 550 | 2.17990471 551 | 2.18980851 552 | 2.20135100 553 | 2.23178818 554 | 2.28217662 555 | 2.28288901 556 | 2.32644308 557 | 2.33032291 558 | 2.33318782 559 | 2.39351613 560 | 2.39971330 561 | 2.40069746 562 | K-point 7 0.54479425 0.54479425 0.50000000 0.05263158 563 | Spin component 1 564 | -1.62454279 565 | -0.74742675 566 | -0.74677888 567 | -0.74676295 568 | -0.66080075 569 | -0.66076947 570 | -0.66076924 571 | -0.66020744 572 | -0.66015381 573 | 0.03512693 574 | 0.17653190 575 | 0.25347107 576 | 0.25360122 577 | 0.33549244 578 | 0.33609267 579 | 0.34158465 580 | 0.38886212 581 | 0.38949319 582 | 0.45376063 583 | 0.45636738 584 | 0.46103901 585 | 0.51911872 586 | 0.57673455 587 | 0.58521545 588 | 0.62099213 589 | 0.62537800 590 | 0.75092811 591 | 0.77347412 592 | 0.81668695 593 | 0.81917440 594 | 0.84984577 595 | 0.89138726 596 | 0.89151690 597 | 0.89152444 598 | 0.91379349 599 | 0.94179836 600 | 0.94641062 601 | 1.05254917 602 | 1.08660864 603 | 1.09005225 604 | 1.14599951 605 | 1.17274528 606 | 1.18572890 607 | 1.18807782 608 | 1.23617139 609 | 1.33635263 610 | 1.34546460 611 | 1.34645681 612 | 1.42375047 613 | 1.44524373 614 | 1.46273748 615 | 1.50202476 616 | 1.50642041 617 | 1.52555415 618 | 1.56038559 619 | 1.58711016 620 | 1.59956822 621 | 1.61700358 622 | 1.67205876 623 | 1.67752356 624 | 1.70866705 625 | 1.76842633 626 | 1.77993013 627 | 1.80739799 628 | 1.80789051 629 | 1.87530496 630 | 1.88386281 631 | 1.94706892 632 | 1.98179992 633 | 1.98279685 634 | 2.03374772 635 | 2.07353538 636 | 2.08934316 637 | 2.10127643 638 | 2.10944932 639 | 2.11488586 640 | 2.13620387 641 | 2.14375656 642 | 2.17990471 643 | 2.18980851 644 | 2.20135100 645 | 2.23178818 646 | 2.28217662 647 | 2.28288901 648 | 2.32644308 649 | 2.33032291 650 | 2.33318782 651 | 2.39351613 652 | 2.39971330 653 | 2.40069746 654 | K-point 8 0.45520575 0.45520575 0.41041150 0.05263158 655 | Spin component 1 656 | -1.62454492 657 | -0.74738840 658 | -0.74676547 659 | -0.74672955 660 | -0.66080835 661 | -0.66077658 662 | -0.66076796 663 | -0.66023377 664 | -0.66018530 665 | 0.03257708 666 | 0.18046614 667 | 0.25286276 668 | 0.25573517 669 | 0.33563050 670 | 0.33629074 671 | 0.34085187 672 | 0.38683158 673 | 0.38858443 674 | 0.45439649 675 | 0.45465022 676 | 0.46355232 677 | 0.52094449 678 | 0.57473630 679 | 0.58867635 680 | 0.61701369 681 | 0.62851728 682 | 0.75092848 683 | 0.77003334 684 | 0.80431588 685 | 0.82802069 686 | 0.83506283 687 | 0.89143587 688 | 0.89151928 689 | 0.89152523 690 | 0.92751594 691 | 0.93920002 692 | 0.96302971 693 | 1.03588871 694 | 1.07306074 695 | 1.08447330 696 | 1.16793096 697 | 1.17158188 698 | 1.18857267 699 | 1.20221724 700 | 1.24524754 701 | 1.33340505 702 | 1.34125713 703 | 1.34806586 704 | 1.41646791 705 | 1.42605488 706 | 1.46306353 707 | 1.49009636 708 | 1.51582979 709 | 1.51846691 710 | 1.57941131 711 | 1.59140745 712 | 1.61303812 713 | 1.62248423 714 | 1.66542399 715 | 1.69675156 716 | 1.70369617 717 | 1.74849169 718 | 1.77784870 719 | 1.80284780 720 | 1.80422154 721 | 1.87749918 722 | 1.89360021 723 | 1.94914986 724 | 1.95361996 725 | 1.98296344 726 | 2.01906771 727 | 2.05687220 728 | 2.08124105 729 | 2.09669782 730 | 2.12029219 731 | 2.12319500 732 | 2.14097839 733 | 2.15305695 734 | 2.18334639 735 | 2.20160921 736 | 2.21612400 737 | 2.22664139 738 | 2.27999545 739 | 2.28294675 740 | 2.32210983 741 | 2.32779168 742 | 2.35367782 743 | 2.37312860 744 | 2.39324354 745 | 2.40707329 746 | K-point 9 0.54479425 0.54479425 0.58958850 0.05263158 747 | Spin component 1 748 | -1.62454491 749 | -0.74738840 750 | -0.74676547 751 | -0.74672955 752 | -0.66080835 753 | -0.66077658 754 | -0.66076796 755 | -0.66023377 756 | -0.66018530 757 | 0.03257708 758 | 0.18046614 759 | 0.25286276 760 | 0.25573517 761 | 0.33563050 762 | 0.33629074 763 | 0.34085187 764 | 0.38683158 765 | 0.38858443 766 | 0.45439649 767 | 0.45465022 768 | 0.46355232 769 | 0.52094449 770 | 0.57473630 771 | 0.58867635 772 | 0.61701369 773 | 0.62851728 774 | 0.75092848 775 | 0.77003334 776 | 0.80431588 777 | 0.82802069 778 | 0.83506283 779 | 0.89143587 780 | 0.89151928 781 | 0.89152523 782 | 0.92751594 783 | 0.93920002 784 | 0.96302971 785 | 1.03588871 786 | 1.07306074 787 | 1.08447330 788 | 1.16793096 789 | 1.17158188 790 | 1.18857267 791 | 1.20221724 792 | 1.24524754 793 | 1.33340505 794 | 1.34125713 795 | 1.34806586 796 | 1.41646791 797 | 1.42605488 798 | 1.46306353 799 | 1.49009636 800 | 1.51582979 801 | 1.51846691 802 | 1.57941131 803 | 1.59140745 804 | 1.61303812 805 | 1.62248423 806 | 1.66542399 807 | 1.69675156 808 | 1.70369617 809 | 1.74849169 810 | 1.77784870 811 | 1.80284780 812 | 1.80422154 813 | 1.87749918 814 | 1.89360021 815 | 1.94914986 816 | 1.95361996 817 | 1.98296344 818 | 2.01906771 819 | 2.05687220 820 | 2.08124105 821 | 2.09669782 822 | 2.12029219 823 | 2.12319500 824 | 2.14097839 825 | 2.15305695 826 | 2.18334639 827 | 2.20160921 828 | 2.21612400 829 | 2.22664139 830 | 2.27999545 831 | 2.28294675 832 | 2.32210983 833 | 2.32779168 834 | 2.35367782 835 | 2.37312860 836 | 2.39324354 837 | 2.40707329 838 | K-point 10 0.45520575 0.54479425 0.50000000 0.05263158 839 | Spin component 1 840 | -1.62454083 841 | -0.74741441 842 | -0.74677975 843 | -0.74677241 844 | -0.66079998 845 | -0.66077417 846 | -0.66076131 847 | -0.66023491 848 | -0.66017623 849 | 0.03607210 850 | 0.17703309 851 | 0.25185383 852 | 0.25451988 853 | 0.33618923 854 | 0.33653002 855 | 0.34181818 856 | 0.38779943 857 | 0.38842491 858 | 0.45200863 859 | 0.45597434 860 | 0.46042406 861 | 0.52237509 862 | 0.56686177 863 | 0.57224971 864 | 0.63251818 865 | 0.63659295 866 | 0.75093003 867 | 0.77254565 868 | 0.81164979 869 | 0.82319380 870 | 0.86585821 871 | 0.89130730 872 | 0.89151353 873 | 0.89155607 874 | 0.90180806 875 | 0.93588235 876 | 0.95543121 877 | 1.04933152 878 | 1.08982030 879 | 1.11421409 880 | 1.13464705 881 | 1.16018248 882 | 1.17636876 883 | 1.18724314 884 | 1.22939826 885 | 1.33398446 886 | 1.35018106 887 | 1.36094630 888 | 1.41879890 889 | 1.44853931 890 | 1.45924163 891 | 1.48158456 892 | 1.51419309 893 | 1.52491848 894 | 1.55426024 895 | 1.58515738 896 | 1.60362769 897 | 1.62455218 898 | 1.66187033 899 | 1.67503205 900 | 1.71538411 901 | 1.78593501 902 | 1.78863210 903 | 1.80852767 904 | 1.81233732 905 | 1.87520063 906 | 1.88375111 907 | 1.94702365 908 | 1.97414126 909 | 1.99142754 910 | 2.02835484 911 | 2.06546555 912 | 2.08548345 913 | 2.09656155 914 | 2.10789528 915 | 2.12241059 916 | 2.13080823 917 | 2.14748304 918 | 2.17340124 919 | 2.19694007 920 | 2.21912246 921 | 2.22788992 922 | 2.26523965 923 | 2.27207318 924 | 2.31678037 925 | 2.32663241 926 | 2.34733755 927 | 2.39240676 928 | 2.39877792 929 | 2.41092181 930 | K-point 11 0.54479425 0.45520575 0.50000000 0.05263158 931 | Spin component 1 932 | -1.62454083 933 | -0.74741441 934 | -0.74677975 935 | -0.74677241 936 | -0.66079998 937 | -0.66077417 938 | -0.66076131 939 | -0.66023491 940 | -0.66017623 941 | 0.03607210 942 | 0.17703309 943 | 0.25185383 944 | 0.25451988 945 | 0.33618923 946 | 0.33653002 947 | 0.34181818 948 | 0.38779943 949 | 0.38842491 950 | 0.45200863 951 | 0.45597434 952 | 0.46042406 953 | 0.52237509 954 | 0.56686177 955 | 0.57224971 956 | 0.63251818 957 | 0.63659295 958 | 0.75093003 959 | 0.77254565 960 | 0.81164979 961 | 0.82319380 962 | 0.86585821 963 | 0.89130730 964 | 0.89151353 965 | 0.89155607 966 | 0.90180806 967 | 0.93588235 968 | 0.95543121 969 | 1.04933152 970 | 1.08982030 971 | 1.11421409 972 | 1.13464705 973 | 1.16018248 974 | 1.17636876 975 | 1.18724314 976 | 1.22939826 977 | 1.33398446 978 | 1.35018106 979 | 1.36094630 980 | 1.41879890 981 | 1.44853931 982 | 1.45924163 983 | 1.48158456 984 | 1.51419309 985 | 1.52491848 986 | 1.55426024 987 | 1.58515738 988 | 1.60362769 989 | 1.62455218 990 | 1.66187033 991 | 1.67503205 992 | 1.71538411 993 | 1.78593501 994 | 1.78863210 995 | 1.80852767 996 | 1.81233732 997 | 1.87520063 998 | 1.88375111 999 | 1.94702365 1000 | 1.97414126 1001 | 1.99142754 1002 | 2.02835484 1003 | 2.06546555 1004 | 2.08548345 1005 | 2.09656155 1006 | 2.10789528 1007 | 2.12241059 1008 | 2.13080823 1009 | 2.14748304 1010 | 2.17340123 1011 | 2.19694007 1012 | 2.21912246 1013 | 2.22788992 1014 | 2.26523965 1015 | 2.27207318 1016 | 2.31678037 1017 | 2.32663241 1018 | 2.34733755 1019 | 2.39240675 1020 | 2.39877792 1021 | 2.41092181 1022 | K-point 12 0.45520575 0.41041150 0.45520575 0.05263158 1023 | Spin component 1 1024 | -1.62454491 1025 | -0.74738840 1026 | -0.74676547 1027 | -0.74672955 1028 | -0.66080835 1029 | -0.66077658 1030 | -0.66076796 1031 | -0.66023377 1032 | -0.66018530 1033 | 0.03257708 1034 | 0.18046614 1035 | 0.25286276 1036 | 0.25573517 1037 | 0.33563050 1038 | 0.33629074 1039 | 0.34085187 1040 | 0.38683158 1041 | 0.38858443 1042 | 0.45439649 1043 | 0.45465022 1044 | 0.46355232 1045 | 0.52094449 1046 | 0.57473630 1047 | 0.58867635 1048 | 0.61701369 1049 | 0.62851728 1050 | 0.75092848 1051 | 0.77003334 1052 | 0.80431588 1053 | 0.82802069 1054 | 0.83506283 1055 | 0.89143587 1056 | 0.89151928 1057 | 0.89152523 1058 | 0.92751594 1059 | 0.93920002 1060 | 0.96302971 1061 | 1.03588871 1062 | 1.07306074 1063 | 1.08447330 1064 | 1.16793096 1065 | 1.17158188 1066 | 1.18857267 1067 | 1.20221724 1068 | 1.24524754 1069 | 1.33340505 1070 | 1.34125713 1071 | 1.34806586 1072 | 1.41646791 1073 | 1.42605488 1074 | 1.46306353 1075 | 1.49009636 1076 | 1.51582979 1077 | 1.51846691 1078 | 1.57941131 1079 | 1.59140745 1080 | 1.61303812 1081 | 1.62248423 1082 | 1.66542399 1083 | 1.69675156 1084 | 1.70369617 1085 | 1.74849169 1086 | 1.77784870 1087 | 1.80284780 1088 | 1.80422154 1089 | 1.87749918 1090 | 1.89360021 1091 | 1.94914986 1092 | 1.95361996 1093 | 1.98296344 1094 | 2.01906771 1095 | 2.05687220 1096 | 2.08124105 1097 | 2.09669782 1098 | 2.12029219 1099 | 2.12319500 1100 | 2.14097839 1101 | 2.15305695 1102 | 2.18334639 1103 | 2.20160921 1104 | 2.21612400 1105 | 2.22664139 1106 | 2.27999545 1107 | 2.28294675 1108 | 2.32210983 1109 | 2.32779168 1110 | 2.35367782 1111 | 2.37312860 1112 | 2.39324354 1113 | 2.40707329 1114 | K-point 13 0.54479425 0.58958850 0.54479425 0.05263158 1115 | Spin component 1 1116 | -1.62454492 1117 | -0.74738840 1118 | -0.74676547 1119 | -0.74672954 1120 | -0.66080835 1121 | -0.66077658 1122 | -0.66076796 1123 | -0.66023377 1124 | -0.66018530 1125 | 0.03257708 1126 | 0.18046614 1127 | 0.25286276 1128 | 0.25573517 1129 | 0.33563050 1130 | 0.33629074 1131 | 0.34085187 1132 | 0.38683158 1133 | 0.38858443 1134 | 0.45439649 1135 | 0.45465022 1136 | 0.46355232 1137 | 0.52094449 1138 | 0.57473630 1139 | 0.58867635 1140 | 0.61701369 1141 | 0.62851728 1142 | 0.75092848 1143 | 0.77003334 1144 | 0.80431588 1145 | 0.82802069 1146 | 0.83506283 1147 | 0.89143587 1148 | 0.89151928 1149 | 0.89152523 1150 | 0.92751594 1151 | 0.93920002 1152 | 0.96302971 1153 | 1.03588871 1154 | 1.07306074 1155 | 1.08447330 1156 | 1.16793096 1157 | 1.17158188 1158 | 1.18857267 1159 | 1.20221724 1160 | 1.24524754 1161 | 1.33340505 1162 | 1.34125713 1163 | 1.34806586 1164 | 1.41646791 1165 | 1.42605488 1166 | 1.46306353 1167 | 1.49009636 1168 | 1.51582979 1169 | 1.51846691 1170 | 1.57941131 1171 | 1.59140745 1172 | 1.61303812 1173 | 1.62248423 1174 | 1.66542399 1175 | 1.69675156 1176 | 1.70369617 1177 | 1.74849169 1178 | 1.77784870 1179 | 1.80284780 1180 | 1.80422154 1181 | 1.87749918 1182 | 1.89360021 1183 | 1.94914986 1184 | 1.95361996 1185 | 1.98296344 1186 | 2.01906771 1187 | 2.05687220 1188 | 2.08124105 1189 | 2.09669782 1190 | 2.12029219 1191 | 2.12319500 1192 | 2.14097839 1193 | 2.15305695 1194 | 2.18334639 1195 | 2.20160921 1196 | 2.21612400 1197 | 2.22664139 1198 | 2.27999545 1199 | 2.28294675 1200 | 2.32210983 1201 | 2.32779168 1202 | 2.35367782 1203 | 2.37312860 1204 | 2.39324354 1205 | 2.40707329 1206 | K-point 14 0.45520575 0.50000000 0.54479425 0.05263158 1207 | Spin component 1 1208 | -1.62454083 1209 | -0.74741441 1210 | -0.74677975 1211 | -0.74677241 1212 | -0.66079998 1213 | -0.66077417 1214 | -0.66076131 1215 | -0.66023491 1216 | -0.66017623 1217 | 0.03607210 1218 | 0.17703309 1219 | 0.25185383 1220 | 0.25451988 1221 | 0.33618923 1222 | 0.33653002 1223 | 0.34181818 1224 | 0.38779943 1225 | 0.38842491 1226 | 0.45200863 1227 | 0.45597434 1228 | 0.46042406 1229 | 0.52237509 1230 | 0.56686177 1231 | 0.57224971 1232 | 0.63251818 1233 | 0.63659295 1234 | 0.75093003 1235 | 0.77254565 1236 | 0.81164979 1237 | 0.82319380 1238 | 0.86585821 1239 | 0.89130730 1240 | 0.89151353 1241 | 0.89155607 1242 | 0.90180806 1243 | 0.93588235 1244 | 0.95543121 1245 | 1.04933153 1246 | 1.08982030 1247 | 1.11421410 1248 | 1.13464705 1249 | 1.16018248 1250 | 1.17636876 1251 | 1.18724314 1252 | 1.22939826 1253 | 1.33398446 1254 | 1.35018107 1255 | 1.36094630 1256 | 1.41879890 1257 | 1.44853931 1258 | 1.45924163 1259 | 1.48158456 1260 | 1.51419309 1261 | 1.52491848 1262 | 1.55426024 1263 | 1.58515738 1264 | 1.60362769 1265 | 1.62455218 1266 | 1.66187033 1267 | 1.67503205 1268 | 1.71538411 1269 | 1.78593501 1270 | 1.78863210 1271 | 1.80852767 1272 | 1.81233732 1273 | 1.87520063 1274 | 1.88375111 1275 | 1.94702365 1276 | 1.97414126 1277 | 1.99142754 1278 | 2.02835484 1279 | 2.06546554 1280 | 2.08548345 1281 | 2.09656155 1282 | 2.10789528 1283 | 2.12241059 1284 | 2.13080823 1285 | 2.14748304 1286 | 2.17340124 1287 | 2.19694007 1288 | 2.21912246 1289 | 2.22788992 1290 | 2.26523965 1291 | 2.27207318 1292 | 2.31678037 1293 | 2.32663241 1294 | 2.34733755 1295 | 2.39240675 1296 | 2.39877792 1297 | 2.41092181 1298 | K-point 15 0.54479425 0.50000000 0.45520575 0.05263158 1299 | Spin component 1 1300 | -1.62454083 1301 | -0.74741441 1302 | -0.74677975 1303 | -0.74677241 1304 | -0.66079998 1305 | -0.66077417 1306 | -0.66076131 1307 | -0.66023491 1308 | -0.66017623 1309 | 0.03607210 1310 | 0.17703309 1311 | 0.25185383 1312 | 0.25451988 1313 | 0.33618923 1314 | 0.33653002 1315 | 0.34181818 1316 | 0.38779943 1317 | 0.38842491 1318 | 0.45200863 1319 | 0.45597434 1320 | 0.46042406 1321 | 0.52237509 1322 | 0.56686177 1323 | 0.57224971 1324 | 0.63251818 1325 | 0.63659295 1326 | 0.75093003 1327 | 0.77254565 1328 | 0.81164979 1329 | 0.82319380 1330 | 0.86585821 1331 | 0.89130730 1332 | 0.89151353 1333 | 0.89155607 1334 | 0.90180806 1335 | 0.93588235 1336 | 0.95543121 1337 | 1.04933152 1338 | 1.08982030 1339 | 1.11421409 1340 | 1.13464705 1341 | 1.16018248 1342 | 1.17636876 1343 | 1.18724314 1344 | 1.22939826 1345 | 1.33398446 1346 | 1.35018106 1347 | 1.36094630 1348 | 1.41879890 1349 | 1.44853931 1350 | 1.45924163 1351 | 1.48158456 1352 | 1.51419309 1353 | 1.52491848 1354 | 1.55426024 1355 | 1.58515738 1356 | 1.60362769 1357 | 1.62455218 1358 | 1.66187033 1359 | 1.67503205 1360 | 1.71538411 1361 | 1.78593501 1362 | 1.78863210 1363 | 1.80852767 1364 | 1.81233732 1365 | 1.87520063 1366 | 1.88375111 1367 | 1.94702365 1368 | 1.97414126 1369 | 1.99142755 1370 | 2.02835484 1371 | 2.06546555 1372 | 2.08548345 1373 | 2.09656155 1374 | 2.10789528 1375 | 2.12241059 1376 | 2.13080823 1377 | 2.14748304 1378 | 2.17340123 1379 | 2.19694007 1380 | 2.21912246 1381 | 2.22788992 1382 | 2.26523965 1383 | 2.27207318 1384 | 2.31678037 1385 | 2.32663241 1386 | 2.34733755 1387 | 2.39240675 1388 | 2.39877792 1389 | 2.41092182 1390 | K-point 16 0.41041150 0.45520575 0.45520575 0.05263158 1391 | Spin component 1 1392 | -1.62454491 1393 | -0.74738841 1394 | -0.74676547 1395 | -0.74672955 1396 | -0.66080835 1397 | -0.66077658 1398 | -0.66076796 1399 | -0.66023377 1400 | -0.66018530 1401 | 0.03257708 1402 | 0.18046614 1403 | 0.25286276 1404 | 0.25573517 1405 | 0.33563050 1406 | 0.33629074 1407 | 0.34085187 1408 | 0.38683158 1409 | 0.38858443 1410 | 0.45439649 1411 | 0.45465022 1412 | 0.46355232 1413 | 0.52094449 1414 | 0.57473630 1415 | 0.58867635 1416 | 0.61701369 1417 | 0.62851728 1418 | 0.75092848 1419 | 0.77003334 1420 | 0.80431588 1421 | 0.82802069 1422 | 0.83506283 1423 | 0.89143587 1424 | 0.89151928 1425 | 0.89152523 1426 | 0.92751594 1427 | 0.93920002 1428 | 0.96302971 1429 | 1.03588871 1430 | 1.07306074 1431 | 1.08447330 1432 | 1.16793096 1433 | 1.17158188 1434 | 1.18857267 1435 | 1.20221724 1436 | 1.24524754 1437 | 1.33340505 1438 | 1.34125713 1439 | 1.34806586 1440 | 1.41646791 1441 | 1.42605488 1442 | 1.46306353 1443 | 1.49009636 1444 | 1.51582979 1445 | 1.51846691 1446 | 1.57941131 1447 | 1.59140745 1448 | 1.61303812 1449 | 1.62248423 1450 | 1.66542399 1451 | 1.69675156 1452 | 1.70369617 1453 | 1.74849169 1454 | 1.77784870 1455 | 1.80284780 1456 | 1.80422154 1457 | 1.87749918 1458 | 1.89360021 1459 | 1.94914986 1460 | 1.95361996 1461 | 1.98296344 1462 | 2.01906771 1463 | 2.05687220 1464 | 2.08124105 1465 | 2.09669782 1466 | 2.12029219 1467 | 2.12319500 1468 | 2.14097839 1469 | 2.15305695 1470 | 2.18334639 1471 | 2.20160921 1472 | 2.21612400 1473 | 2.22664139 1474 | 2.27999545 1475 | 2.28294675 1476 | 2.32210983 1477 | 2.32779168 1478 | 2.35367782 1479 | 2.37312860 1480 | 2.39324354 1481 | 2.40707329 1482 | K-point 17 0.58958850 0.54479425 0.54479425 0.05263158 1483 | Spin component 1 1484 | -1.62454491 1485 | -0.74738840 1486 | -0.74676547 1487 | -0.74672954 1488 | -0.66080835 1489 | -0.66077658 1490 | -0.66076796 1491 | -0.66023377 1492 | -0.66018530 1493 | 0.03257708 1494 | 0.18046614 1495 | 0.25286276 1496 | 0.25573517 1497 | 0.33563050 1498 | 0.33629074 1499 | 0.34085187 1500 | 0.38683158 1501 | 0.38858443 1502 | 0.45439649 1503 | 0.45465022 1504 | 0.46355232 1505 | 0.52094449 1506 | 0.57473630 1507 | 0.58867635 1508 | 0.61701369 1509 | 0.62851728 1510 | 0.75092848 1511 | 0.77003334 1512 | 0.80431588 1513 | 0.82802069 1514 | 0.83506283 1515 | 0.89143587 1516 | 0.89151928 1517 | 0.89152523 1518 | 0.92751594 1519 | 0.93920002 1520 | 0.96302971 1521 | 1.03588871 1522 | 1.07306074 1523 | 1.08447330 1524 | 1.16793096 1525 | 1.17158188 1526 | 1.18857267 1527 | 1.20221724 1528 | 1.24524754 1529 | 1.33340505 1530 | 1.34125713 1531 | 1.34806586 1532 | 1.41646791 1533 | 1.42605488 1534 | 1.46306353 1535 | 1.49009636 1536 | 1.51582979 1537 | 1.51846691 1538 | 1.57941131 1539 | 1.59140745 1540 | 1.61303812 1541 | 1.62248423 1542 | 1.66542399 1543 | 1.69675156 1544 | 1.70369617 1545 | 1.74849169 1546 | 1.77784870 1547 | 1.80284780 1548 | 1.80422154 1549 | 1.87749918 1550 | 1.89360021 1551 | 1.94914986 1552 | 1.95361996 1553 | 1.98296344 1554 | 2.01906771 1555 | 2.05687220 1556 | 2.08124105 1557 | 2.09669782 1558 | 2.12029219 1559 | 2.12319500 1560 | 2.14097839 1561 | 2.15305695 1562 | 2.18334639 1563 | 2.20160921 1564 | 2.21612400 1565 | 2.22664139 1566 | 2.27999545 1567 | 2.28294675 1568 | 2.32210983 1569 | 2.32779168 1570 | 2.35367782 1571 | 2.37312860 1572 | 2.39324354 1573 | 2.40707329 1574 | K-point 18 0.50000000 0.45520575 0.54479425 0.05263158 1575 | Spin component 1 1576 | -1.62454083 1577 | -0.74741441 1578 | -0.74677975 1579 | -0.74677241 1580 | -0.66079998 1581 | -0.66077417 1582 | -0.66076131 1583 | -0.66023491 1584 | -0.66017623 1585 | 0.03607210 1586 | 0.17703309 1587 | 0.25185383 1588 | 0.25451988 1589 | 0.33618923 1590 | 0.33653002 1591 | 0.34181818 1592 | 0.38779943 1593 | 0.38842491 1594 | 0.45200863 1595 | 0.45597434 1596 | 0.46042406 1597 | 0.52237509 1598 | 0.56686177 1599 | 0.57224971 1600 | 0.63251818 1601 | 0.63659295 1602 | 0.75093003 1603 | 0.77254565 1604 | 0.81164979 1605 | 0.82319380 1606 | 0.86585821 1607 | 0.89130730 1608 | 0.89151353 1609 | 0.89155607 1610 | 0.90180806 1611 | 0.93588235 1612 | 0.95543121 1613 | 1.04933153 1614 | 1.08982030 1615 | 1.11421409 1616 | 1.13464705 1617 | 1.16018248 1618 | 1.17636876 1619 | 1.18724314 1620 | 1.22939826 1621 | 1.33398446 1622 | 1.35018106 1623 | 1.36094630 1624 | 1.41879890 1625 | 1.44853931 1626 | 1.45924163 1627 | 1.48158456 1628 | 1.51419309 1629 | 1.52491848 1630 | 1.55426024 1631 | 1.58515738 1632 | 1.60362769 1633 | 1.62455218 1634 | 1.66187033 1635 | 1.67503205 1636 | 1.71538411 1637 | 1.78593501 1638 | 1.78863210 1639 | 1.80852768 1640 | 1.81233732 1641 | 1.87520063 1642 | 1.88375111 1643 | 1.94702365 1644 | 1.97414126 1645 | 1.99142754 1646 | 2.02835484 1647 | 2.06546555 1648 | 2.08548345 1649 | 2.09656155 1650 | 2.10789528 1651 | 2.12241059 1652 | 2.13080823 1653 | 2.14748304 1654 | 2.17340124 1655 | 2.19694007 1656 | 2.21912246 1657 | 2.22788992 1658 | 2.26523965 1659 | 2.27207318 1660 | 2.31678037 1661 | 2.32663241 1662 | 2.34733755 1663 | 2.39240675 1664 | 2.39877792 1665 | 2.41092182 1666 | K-point 19 0.50000000 0.54479425 0.45520575 0.05263158 1667 | Spin component 1 1668 | -1.62454084 1669 | -0.74741441 1670 | -0.74677975 1671 | -0.74677241 1672 | -0.66079998 1673 | -0.66077417 1674 | -0.66076131 1675 | -0.66023491 1676 | -0.66017623 1677 | 0.03607210 1678 | 0.17703309 1679 | 0.25185383 1680 | 0.25451988 1681 | 0.33618923 1682 | 0.33653002 1683 | 0.34181818 1684 | 0.38779943 1685 | 0.38842491 1686 | 0.45200863 1687 | 0.45597434 1688 | 0.46042406 1689 | 0.52237509 1690 | 0.56686177 1691 | 0.57224971 1692 | 0.63251818 1693 | 0.63659295 1694 | 0.75093003 1695 | 0.77254565 1696 | 0.81164979 1697 | 0.82319380 1698 | 0.86585821 1699 | 0.89130730 1700 | 0.89151353 1701 | 0.89155607 1702 | 0.90180806 1703 | 0.93588235 1704 | 0.95543121 1705 | 1.04933152 1706 | 1.08982030 1707 | 1.11421409 1708 | 1.13464705 1709 | 1.16018248 1710 | 1.17636876 1711 | 1.18724314 1712 | 1.22939826 1713 | 1.33398446 1714 | 1.35018106 1715 | 1.36094630 1716 | 1.41879890 1717 | 1.44853931 1718 | 1.45924163 1719 | 1.48158456 1720 | 1.51419309 1721 | 1.52491848 1722 | 1.55426024 1723 | 1.58515738 1724 | 1.60362769 1725 | 1.62455218 1726 | 1.66187033 1727 | 1.67503205 1728 | 1.71538411 1729 | 1.78593501 1730 | 1.78863210 1731 | 1.80852767 1732 | 1.81233732 1733 | 1.87520063 1734 | 1.88375111 1735 | 1.94702365 1736 | 1.97414126 1737 | 1.99142754 1738 | 2.02835484 1739 | 2.06546555 1740 | 2.08548345 1741 | 2.09656155 1742 | 2.10789528 1743 | 2.12241059 1744 | 2.13080823 1745 | 2.14748304 1746 | 2.17340124 1747 | 2.19694007 1748 | 2.21912246 1749 | 2.22788992 1750 | 2.26523965 1751 | 2.27207318 1752 | 2.31678037 1753 | 2.32663241 1754 | 2.34733755 1755 | 2.39240675 1756 | 2.39877792 1757 | 2.41092182 1758 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/emcpy.out_electrons_band19: -------------------------------------------------------------------------------- 1 | Effective mass calculator 1.50py 2 | Stencil: 3 3 | License: MIT 4 | Developed by: Alexandr Fonari and Chris Sutton 5 | Started at: 2017-10-30 12:13 6 | 7 | Contents of the input_el file: 8 | 9 | 0.500 0.500 0.00 ! K-POINT in the reciprocal crystal coord. (3 floats) 10 | 0.05 ! step size in 1/Bohr units (1 float) 11 | 19 ! band number, (1 integer) 12 | P ! program identifier (1 char) 13 | 0.00000000000000 2.97874452804324 2.97874452804324 14 | 2.97874452804324 0.00000000000000 2.97874452804324 15 | 2.97874452804324 2.97874452804324 0.0 ! direct lattice vectors (3 floats) 16 | 17 | 18 | ========== 19 | 20 | Successfully opened NbFeSb.electrons.bands, preparing to parse it... 21 | 22 | -> fd_effmass_st3: Effective mass tensor: 23 | 24 | 3.45957600 -0.00000200 0.00000200 25 | -0.00000200 3.45957600 0.00000200 26 | 0.00000200 0.00000200 1.75990400 27 | 28 | Principle effective masses and directions: 29 | 30 | Effective mass (0): 0.568 31 | Original eigenvectors: -0.00000 -0.00000 1.00000 32 | Normal fractional coordinates: -1.00000 -1.00000 1.00000 33 | 34 | Effective mass (1): 0.289 35 | Original eigenvectors: 0.70711 0.70711 0.00000 36 | Normal fractional coordinates: 0.00000 0.00000 1.00000 37 | 38 | Effective mass (2): 0.289 39 | Original eigenvectors: -0.70711 0.70711 0.00000 40 | Normal fractional coordinates: 1.00000 -1.00000 0.00000 41 | 42 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/emcpy.out_heavy_holes_band18: -------------------------------------------------------------------------------- 1 | Effective mass calculator 1.50py 2 | Stencil: 3 3 | License: MIT 4 | Developed by: Alexandr Fonari and Chris Sutton 5 | Started at: 2017-10-30 12:13 6 | 7 | Contents of the input_holes file: 8 | 9 | 0.500 0.500 0.500 ! K-POINT in the reciprocal crystal coord. (3 floats) 10 | 0.05 ! step size in 1/Bohr units (1 float) 11 | 18 ! band number, (1 integer) 12 | P ! program identifier (1 char) 13 | 0.00000000000000 2.97874452804324 2.97874452804324 14 | 2.97874452804324 0.00000000000000 2.97874452804324 15 | 2.97874452804324 2.97874452804324 0.0 ! direct lattice vectors (3 floats) 16 | 17 | 18 | ========== 19 | 20 | Successfully opened NbFeSb.holes.bands, preparing to parse it... 21 | 22 | -> fd_effmass_st3: Effective mass tensor: 23 | 24 | -0.78743200 0.03190400 0.03190400 25 | 0.03190400 -0.78743200 0.03190400 26 | 0.03190400 0.03190400 -0.78743200 27 | 28 | Principle effective masses and directions: 29 | 30 | Effective mass (0): -1.221 31 | Original eigenvectors: -0.70711 0.70711 0.00000 32 | Normal fractional coordinates: 1.00000 -1.00000 0.00000 33 | 34 | Effective mass (1): -1.221 35 | Original eigenvectors: -0.40825 -0.40825 0.81650 36 | Normal fractional coordinates: -0.50000 -0.50000 1.00000 37 | 38 | Effective mass (2): -1.382 39 | Original eigenvectors: 0.57735 0.57735 0.57735 40 | Normal fractional coordinates: 1.00000 1.00000 1.00000 41 | 42 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/emcpy.out_light_holes_band17: -------------------------------------------------------------------------------- 1 | Effective mass calculator 1.50py 2 | Stencil: 3 3 | License: MIT 4 | Developed by: Alexandr Fonari and Chris Sutton 5 | Started at: 2017-10-30 12:13 6 | 7 | Contents of the input_holes file: 8 | 9 | 0.500 0.500 0.500 ! K-POINT in the reciprocal crystal coord. (3 floats) 10 | 0.05 ! step size in 1/Bohr units (1 float) 11 | 17 ! band number, (1 integer) 12 | P ! program identifier (1 char) 13 | 0.00000000000000 2.97874452804324 2.97874452804324 14 | 2.97874452804324 0.00000000000000 2.97874452804324 15 | 2.97874452804324 2.97874452804324 0.0 ! direct lattice vectors (3 floats) 16 | 17 | 18 | ========== 19 | 20 | Successfully opened NbFeSb.holes.bands, preparing to parse it... 21 | 22 | -> fd_effmass_st3: Effective mass tensor: 23 | 24 | -1.29228800 -0.19357000 -0.19357000 25 | -0.19357000 -1.29228800 -0.19357000 26 | -0.19357000 -0.19357000 -1.29228800 27 | 28 | Principle effective masses and directions: 29 | 30 | Effective mass (0): -0.595 31 | Original eigenvectors: 0.57735 0.57735 0.57735 32 | Normal fractional coordinates: 1.00000 1.00000 1.00000 33 | 34 | Effective mass (1): -0.910 35 | Original eigenvectors: -0.70711 0.70711 0.00000 36 | Normal fractional coordinates: 1.00000 -1.00000 0.00000 37 | 38 | Effective mass (2): -0.910 39 | Original eigenvectors: -0.40825 -0.40825 0.81650 40 | Normal fractional coordinates: -0.50000 -0.50000 1.00000 41 | 42 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/input_el: -------------------------------------------------------------------------------- 1 | 0.500 0.500 0.00 ! K-POINT in the reciprocal crystal coord. (3 floats) 2 | 0.05 ! step size in 1/Bohr units (1 float) 3 | 19 ! band number, (1 integer) 4 | P ! program identifier (1 char) 5 | 0.00000000000000 2.97874452804324 2.97874452804324 6 | 2.97874452804324 0.00000000000000 2.97874452804324 7 | 2.97874452804324 2.97874452804324 0.0 ! direct lattice vectors (3 floats) 8 | -------------------------------------------------------------------------------- /test/NbFeSb-CASTEP/input_holes: -------------------------------------------------------------------------------- 1 | 0.500 0.500 0.500 ! K-POINT in the reciprocal crystal coord. (3 floats) 2 | 0.05 ! step size in 1/Bohr units (1 float) 3 | 18 ! band number, (1 integer) 4 | P ! program identifier (1 char) 5 | 0.00000000000000 2.97874452804324 2.97874452804324 6 | 2.97874452804324 0.00000000000000 2.97874452804324 7 | 2.97874452804324 2.97874452804324 0.0 ! direct lattice vectors (3 floats) 8 | -------------------------------------------------------------------------------- /test/Parabolic_Fit/INPCAR: -------------------------------------------------------------------------------- 1 | 0.500 0.500 0.000 2 | 0.010 3 | 1 4 | C 5 | 16.9774818 -0.0151120 0.0000000 6 | 0.0000000 18.3998854 0.0000000 7 | 8.5965314 6.4613930 23.1553474 -------------------------------------------------------------------------------- /test/Perylene-TCNQ-B3LYP-6-21G-CRY09/CRYSTAL09-band.pbs: -------------------------------------------------------------------------------- 1 | #!/bin/bash 2 | #PBS -j oe 3 | #PBS -N Perylene-TCNQ-emH 4 | #PBS -l nodes=1:ppn=1 5 | #PBS -l pmem=2000mb 6 | #PBS -l walltime=01:00:00 7 | #PBS -V 8 | 9 | #environment for Intel and MPI libraries 10 | 11 | export PATH=/usr/local/packages/intel/compiler/11.1.059/bin/intel64/:$PATH 12 | export LD_LIBRARY_PATH=/usr/local/packages/intel/compiler/11.1.059/lib/intel64/:/usr/local/packages/intel/mkl/10.3/lib/intel64:$LD_LIBRARY_PATH 13 | 14 | mpi=/usr/local/packages/openmpi/1.4.3/intel-11.1.059/ 15 | 16 | export PATH=$mpi/bin:$PATH 17 | export LD_LIBRARY_PATH=$mpi/lib:$LD_LIBRARY_PATH 18 | 19 | ## Crystal environment (sets scratch directory too) 20 | source /Crystal09/utils09/cry2k9.bashrc 21 | 22 | # 23 | # run the job 24 | # 25 | cd ${PBS_O_WORKDIR} 26 | 27 | cat ${PBS_NODEFILE} 28 | # PBS_NODEFILE=`pwd`/nodefile 29 | # echo ${PBS_NODEFILE} 30 | 31 | 32 | # input.f9 should be from the converged SCF run 33 | # -b is the band number 34 | /EMC/cry-getE.pl -f ../input.f9 -b 236 > em-EMC-test.out 35 | 36 | -------------------------------------------------------------------------------- /test/Perylene-TCNQ-B3LYP-6-21G-CRY09/EIGENVAL: -------------------------------------------------------------------------------- 1 | 236 2 | LINE 3 | LINE 4 | LINE 5 | LINE 6 | 1 1 1 7 | 8 | LINE 9 | 1 13.6056895345 10 | 11 | LINE 12 | 1 13.6040087498 13 | 14 | LINE 15 | 1 13.6040087498 16 | 17 | LINE 18 | 1 13.6050653760 19 | 20 | LINE 21 | 1 13.6050653760 22 | 23 | LINE 24 | 1 13.6047660535 25 | 26 | LINE 27 | 1 13.6047660535 28 | 29 | LINE 30 | 1 13.6035141448 31 | 32 | LINE 33 | 1 13.6035141448 34 | 35 | LINE 36 | 1 13.6032711770 37 | 38 | LINE 39 | 1 13.6032711770 40 | 41 | LINE 42 | 1 13.6030872281 43 | 44 | LINE 45 | 1 13.6030872281 46 | 47 | LINE 48 | 1 13.6030872281 49 | 50 | LINE 51 | 1 13.6030872281 52 | 53 | LINE 54 | 1 13.6041453945 55 | 56 | LINE 57 | 1 13.6041453945 58 | 59 | LINE 60 | 1 13.6041453945 61 | 62 | LINE 63 | 1 13.6041453945 64 | 65 | LINE 66 | 1 13.6056895345 67 | 68 | LINE 69 | 1 13.6056895345 70 | 71 | LINE 72 | 1 13.6056895345 73 | 74 | LINE 75 | 1 13.6056895345 76 | 77 | LINE 78 | 1 13.6056895345 79 | 80 | LINE 81 | 1 13.6056895345 82 | 83 | LINE 84 | 1 13.6056895345 85 | 86 | LINE 87 | 1 13.6056895345 88 | 89 | LINE 90 | 1 13.6056895345 91 | 92 | LINE 93 | 1 13.6056895345 94 | 95 | LINE 96 | 1 13.6056895345 97 | 98 | LINE 99 | 1 13.6056895345 100 | 101 | LINE 102 | 1 13.6056895345 103 | 104 | LINE 105 | 1 13.6056895345 106 | 107 | LINE 108 | 1 13.6056895345 109 | 110 | LINE 111 | 1 13.6056895345 112 | 113 | LINE 114 | 1 13.6056895345 115 | 116 | LINE 117 | 1 13.6056895345 118 | 119 | LINE 120 | 1 13.6056895345 121 | 122 | LINE 123 | 1 13.6056895345 124 | 125 | LINE 126 | 1 13.6056895345 127 | 128 | LINE 129 | 1 13.6056895345 130 | 131 | LINE 132 | 1 13.6056895345 133 | 134 | LINE 135 | 1 13.6056895345 136 | 137 | LINE 138 | 1 13.6056895345 139 | 140 | LINE 141 | 1 13.6056895345 142 | 143 | LINE 144 | 1 13.6056895345 145 | 146 | LINE 147 | 1 13.6056895345 148 | 149 | LINE 150 | 1 13.6056895345 151 | 152 | LINE 153 | 1 13.6056895345 154 | 155 | LINE 156 | 1 13.6056895345 157 | 158 | LINE 159 | 1 13.6056895345 160 | 161 | LINE 162 | 1 13.6056895345 163 | 164 | LINE 165 | 1 13.6056895345 166 | 167 | LINE 168 | 1 13.6056895345 169 | 170 | LINE 171 | 1 13.6056895345 172 | 173 | LINE 174 | 1 13.6056895345 175 | 176 | LINE 177 | 1 13.6056895345 178 | 179 | LINE 180 | 1 13.6056895345 181 | 182 | LINE 183 | 1 13.6056895345 184 | 185 | LINE 186 | 1 13.6056895345 187 | 188 | LINE 189 | 1 13.6056895345 190 | 191 | LINE 192 | 1 13.6056895345 193 | -------------------------------------------------------------------------------- /test/Perylene-TCNQ-B3LYP-6-21G-CRY09/INPCAR: -------------------------------------------------------------------------------- 1 | 0.000 0.000 0.000 2 | 0.01 3 | 1 4 | C 5 | 13.8324582 -0.0965703 0.0000000 6 | 0.0000000 27.4955152 0.0000000 7 | 0.0000000 0.0000000 20.5602203 -------------------------------------------------------------------------------- /test/Perylene-TCNQ-B3LYP-6-21G-CRY09/KPOINTS: -------------------------------------------------------------------------------- 1 | EMC 2.0b1 2 | 19 3 | Reciprocal 4 | 0.00000 0.00000 0.00000 0.01 5 | -0.02202 0.00000 0.00000 0.01 6 | 0.02202 0.00000 0.00000 0.01 7 | 0.00015 -0.04376 0.00000 0.01 8 | -0.00015 0.04376 0.00000 0.01 9 | 0.00000 0.00000 -0.03272 0.01 10 | 0.00000 0.00000 0.03272 0.01 11 | -0.02186 -0.04376 0.00000 0.01 12 | 0.02186 0.04376 0.00000 0.01 13 | 0.02217 -0.04376 0.00000 0.01 14 | -0.02217 0.04376 0.00000 0.01 15 | -0.02202 0.00000 -0.03272 0.01 16 | 0.02202 0.00000 0.03272 0.01 17 | 0.02202 0.00000 -0.03272 0.01 18 | -0.02202 0.00000 0.03272 0.01 19 | 0.00015 -0.04376 -0.03272 0.01 20 | -0.00015 0.04376 0.03272 0.01 21 | -0.00015 0.04376 -0.03272 0.01 22 | 0.00015 -0.04376 0.03272 0.01 -------------------------------------------------------------------------------- /test/Perylene-TCNQ-B3LYP-6-21G-CRY09/em-EMC-test.out: -------------------------------------------------------------------------------- 1 | Will use band = 236 2 | 3 | 4 | 5 | running 2 of 61: 6 | 7 | BAND 8 | For k-point (CART): TODO 9 | 1 10000 2 236 236 1 0 10 | 0 0 0 -220 0 0 11 | END 12 | 13 | 14 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 15 | LINE 1 ( 0 0 0:*** 0 0) 2 POINTS - SHRINKING_FACTOR**** 16 | CARTESIAN COORD. ( 0.000 0.000 0.000):(-0.010 0.000 0.000) STEP 0.0100 17 | 18 | 19 | 20 | running 4 of 61: 21 | 22 | BAND 23 | For k-point (CART): TODO 24 | 1 10000 2 236 236 1 0 25 | 220 0 0 1 -437 0 26 | END 27 | 28 | 29 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 30 | LINE 1 (220 0 0: 1*** 0) 2 POINTS - SHRINKING_FACTOR**** 31 | CARTESIAN COORD. ( 0.010 0.000 0.000):( 0.000-0.010 0.000) STEP 0.0141 32 | 33 | 34 | 35 | running 6 of 61: 36 | 37 | BAND 38 | For k-point (CART): TODO 39 | 1 10000 2 236 236 1 0 40 | -1 437 0 0 0 -327 41 | END 42 | 43 | 44 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 45 | LINE 1 ( -1437 0: 0 0***) 2 POINTS - SHRINKING_FACTOR**** 46 | CARTESIAN COORD. ( 0.000 0.010 0.000):( 0.000 0.000-0.010) STEP 0.0141 47 | 48 | 49 | 50 | running 8 of 61: 51 | 52 | BAND 53 | For k-point (CART): TODO 54 | 1 10000 2 236 236 1 0 55 | 0 0 327 -218 -437 0 56 | END 57 | 58 | 59 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 60 | LINE 1 ( 0 0327:****** 0) 2 POINTS - SHRINKING_FACTOR**** 61 | CARTESIAN COORD. ( 0.000 0.000 0.010):(-0.010-0.010 0.000) STEP 0.0173 62 | 63 | 64 | 65 | running 10 of 61: 66 | 67 | BAND 68 | For k-point (CART): TODO 69 | 1 10000 2 236 236 1 0 70 | 218 437 0 221 -437 0 71 | END 72 | 73 | 74 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 75 | LINE 1 (218437 0:221*** 0) 2 POINTS - SHRINKING_FACTOR**** 76 | CARTESIAN COORD. ( 0.010 0.010 0.000):( 0.010-0.010 0.000) STEP 0.0200 77 | 78 | 79 | 80 | running 12 of 61: 81 | 82 | BAND 83 | For k-point (CART): TODO 84 | 1 10000 2 236 236 1 0 85 | -221 437 0 -220 0 -327 86 | END 87 | 88 | 89 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 90 | LINE 1 (***437 0:*** 0***) 2 POINTS - SHRINKING_FACTOR**** 91 | CARTESIAN COORD. (-0.010 0.010 0.000):(-0.010 0.000-0.010) STEP 0.0141 92 | 93 | 94 | 95 | running 14 of 61: 96 | 97 | BAND 98 | For k-point (CART): TODO 99 | 1 10000 2 236 236 1 0 100 | 220 0 327 220 0 -327 101 | END 102 | 103 | 104 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 105 | LINE 1 (220 0327:220 0***) 2 POINTS - SHRINKING_FACTOR**** 106 | CARTESIAN COORD. ( 0.010 0.000 0.010):( 0.010 0.000-0.010) STEP 0.0200 107 | 108 | 109 | 110 | running 16 of 61: 111 | 112 | BAND 113 | For k-point (CART): TODO 114 | 1 10000 2 236 236 1 0 115 | -220 0 327 1 -437 -327 116 | END 117 | 118 | 119 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 120 | LINE 1 (*** 0327: 1******) 2 POINTS - SHRINKING_FACTOR**** 121 | CARTESIAN COORD. (-0.010 0.000 0.010):( 0.000-0.010-0.010) STEP 0.0245 122 | 123 | 124 | 125 | running 18 of 61: 126 | 127 | BAND 128 | For k-point (CART): TODO 129 | 1 10000 2 236 236 1 0 130 | -1 437 327 -1 437 -327 131 | END 132 | 133 | 134 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 135 | LINE 1 ( -1437327: -1437***) 2 POINTS - SHRINKING_FACTOR**** 136 | CARTESIAN COORD. ( 0.000 0.010 0.010):( 0.000 0.010-0.010) STEP 0.0200 137 | 138 | 139 | 140 | running 20 of 61: 141 | 142 | BAND 143 | For k-point (CART): TODO 144 | 1 10000 2 236 236 1 0 145 | 1 -437 327 0 0 0 146 | END 147 | 148 | 149 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 150 | LINE 1 ( 1***327: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 151 | CARTESIAN COORD. ( 0.000-0.010 0.010):( 0.000 0.000 0.000) STEP 0.0141 152 | 153 | 154 | 155 | running 22 of 61: 156 | 157 | BAND 158 | For k-point (CART): TODO 159 | 1 10000 2 236 236 1 0 160 | 0 0 0 0 0 0 161 | END 162 | 163 | 164 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 165 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 166 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 167 | 168 | 169 | 170 | running 24 of 61: 171 | 172 | BAND 173 | For k-point (CART): TODO 174 | 1 10000 2 236 236 1 0 175 | 0 0 0 0 0 0 176 | END 177 | 178 | 179 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 180 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 181 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 182 | 183 | 184 | 185 | running 26 of 61: 186 | 187 | BAND 188 | For k-point (CART): TODO 189 | 1 10000 2 236 236 1 0 190 | 0 0 0 0 0 0 191 | END 192 | 193 | 194 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 195 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 196 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 197 | 198 | 199 | 200 | running 28 of 61: 201 | 202 | BAND 203 | For k-point (CART): TODO 204 | 1 10000 2 236 236 1 0 205 | 0 0 0 0 0 0 206 | END 207 | 208 | 209 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 210 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 211 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 212 | 213 | 214 | 215 | running 30 of 61: 216 | 217 | BAND 218 | For k-point (CART): TODO 219 | 1 10000 2 236 236 1 0 220 | 0 0 0 0 0 0 221 | END 222 | 223 | 224 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 225 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 226 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 227 | 228 | 229 | 230 | running 32 of 61: 231 | 232 | BAND 233 | For k-point (CART): TODO 234 | 1 10000 2 236 236 1 0 235 | 0 0 0 0 0 0 236 | END 237 | 238 | 239 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 240 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 241 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 242 | 243 | 244 | 245 | running 34 of 61: 246 | 247 | BAND 248 | For k-point (CART): TODO 249 | 1 10000 2 236 236 1 0 250 | 0 0 0 0 0 0 251 | END 252 | 253 | 254 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 255 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 256 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 257 | 258 | 259 | 260 | running 36 of 61: 261 | 262 | BAND 263 | For k-point (CART): TODO 264 | 1 10000 2 236 236 1 0 265 | 0 0 0 0 0 0 266 | END 267 | 268 | 269 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 270 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 271 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 272 | 273 | 274 | 275 | running 38 of 61: 276 | 277 | BAND 278 | For k-point (CART): TODO 279 | 1 10000 2 236 236 1 0 280 | 0 0 0 0 0 0 281 | END 282 | 283 | 284 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 285 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 286 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 287 | 288 | 289 | 290 | running 40 of 61: 291 | 292 | BAND 293 | For k-point (CART): TODO 294 | 1 10000 2 236 236 1 0 295 | 0 0 0 0 0 0 296 | END 297 | 298 | 299 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 300 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 301 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 302 | 303 | 304 | 305 | running 42 of 61: 306 | 307 | BAND 308 | For k-point (CART): TODO 309 | 1 10000 2 236 236 1 0 310 | 0 0 0 0 0 0 311 | END 312 | 313 | 314 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 315 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 316 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 317 | 318 | 319 | 320 | running 44 of 61: 321 | 322 | BAND 323 | For k-point (CART): TODO 324 | 1 10000 2 236 236 1 0 325 | 0 0 0 0 0 0 326 | END 327 | 328 | 329 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 330 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 331 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 332 | 333 | 334 | 335 | running 46 of 61: 336 | 337 | BAND 338 | For k-point (CART): TODO 339 | 1 10000 2 236 236 1 0 340 | 0 0 0 0 0 0 341 | END 342 | 343 | 344 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 345 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 346 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 347 | 348 | 349 | 350 | running 48 of 61: 351 | 352 | BAND 353 | For k-point (CART): TODO 354 | 1 10000 2 236 236 1 0 355 | 0 0 0 0 0 0 356 | END 357 | 358 | 359 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 360 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 361 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 362 | 363 | 364 | 365 | running 50 of 61: 366 | 367 | BAND 368 | For k-point (CART): TODO 369 | 1 10000 2 236 236 1 0 370 | 0 0 0 0 0 0 371 | END 372 | 373 | 374 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 375 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 376 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 377 | 378 | 379 | 380 | running 52 of 61: 381 | 382 | BAND 383 | For k-point (CART): TODO 384 | 1 10000 2 236 236 1 0 385 | 0 0 0 0 0 0 386 | END 387 | 388 | 389 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 390 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 391 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 392 | 393 | 394 | 395 | running 54 of 61: 396 | 397 | BAND 398 | For k-point (CART): TODO 399 | 1 10000 2 236 236 1 0 400 | 0 0 0 0 0 0 401 | END 402 | 403 | 404 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 405 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 406 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 407 | 408 | 409 | 410 | running 56 of 61: 411 | 412 | BAND 413 | For k-point (CART): TODO 414 | 1 10000 2 236 236 1 0 415 | 0 0 0 0 0 0 416 | END 417 | 418 | 419 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 420 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 421 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 422 | 423 | 424 | 425 | running 58 of 61: 426 | 427 | BAND 428 | For k-point (CART): TODO 429 | 1 10000 2 236 236 1 0 430 | 0 0 0 0 0 0 431 | END 432 | 433 | 434 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 435 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 436 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 437 | 438 | 439 | 440 | running 60 of 61: 441 | 442 | BAND 443 | For k-point (CART): TODO 444 | 1 10000 2 236 236 1 0 445 | 0 0 0 0 0 0 446 | END 447 | 448 | 449 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 450 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 451 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 452 | 453 | 454 | 455 | running 61 of 61: 456 | 457 | BAND 458 | For k-point (CART): TODO 459 | 1 10000 2 236 236 1 0 460 | 0 0 0 0 0 0 461 | END 462 | 463 | 464 | NUMBER OF K POINTS IN THE IBZ 72 CELL VOLUME (A.U.) 7819.68023 465 | LINE 1 ( 0 0 0: 0 0 0) 2 POINTS - SHRINKING_FACTOR**** 466 | CARTESIAN COORD. ( 0.000 0.000 0.000):( 0.000 0.000 0.000) STEP 0.0000 467 | 468 | 469 | done. 470 | -------------------------------------------------------------------------------- /test/Perylene-TCNQ-B3LYP-6-21G-CRY09/input.d12_scf: -------------------------------------------------------------------------------- 1 | perylene-TCNQ Crystal 6-21G 2 | CRYSTAL 3 | 1 0 0 4 | P 1 1 21/B 5 | 7.32 14.55 10.88 90.4 6 | 26 7 | 6 4.456257629770E-01 -6.634854933763E-02 8.739963058621E-02 8 | 6 4.847628013500E-01 2.685458004319E-02 1.260924791669E-01 9 | 6 4.595979735601E-01 -9.192611746516E-02 -3.263088891250E-02 10 | 6 4.686966356719E-01 5.248982910422E-02 2.495787460809E-01 11 | 6 4.045165733372E-01 -1.139560933541E-02 3.387616570777E-01 12 | 6 -4.860294272146E-01 1.423575947903E-01 2.913252707829E-01 13 | 1 4.094289030244E-01 -1.173904430145E-01 1.556927327727E-01 14 | 1 4.317894837296E-01 -1.624967752493E-01 -5.867347316376E-02 15 | 7 3.478615270344E-01 -6.597519537310E-02 4.090599989492E-01 16 | 7 -4.467567227450E-01 2.167190567471E-01 3.247852720957E-01 17 | 6 -8.887968933280E-02 2.854676127326E-02 3.402679096427E-01 18 | 6 -1.517379617197E-02 8.019990314145E-02 2.408962427324E-01 19 | 6 5.143617781637E-02 1.710893530510E-01 2.592094564946E-01 20 | 6 1.229992251436E-01 2.210149054216E-01 1.620356856738E-01 21 | 6 1.311689848295E-01 1.820526613878E-01 4.394792417690E-02 22 | 6 6.637012968773E-02 9.286971374220E-02 2.046841987717E-02 23 | 6 -7.374646662717E-03 4.009012836245E-02 1.204141646115E-01 24 | 6 7.346857027963E-02 5.209470739897E-02 -1.028341356521E-01 25 | 6 1.436011945791E-01 1.002632952365E-01 -2.039382866090E-01 26 | 6 -1.504944710900E-01 -6.038763446863E-02 3.215443755152E-01 27 | 1 -9.916632739749E-02 6.004526497957E-02 4.302732946004E-01 28 | 1 4.579148942926E-02 2.004275262439E-01 3.508161315740E-01 29 | 1 1.747161238400E-01 2.902475969121E-01 1.752553389144E-01 30 | 1 1.930381775597E-01 2.225804934585E-01 -2.857215258682E-02 31 | 1 1.975211585192E-01 1.691204648837E-01 -1.931040797882E-01 32 | 1 -2.079212937432E-01 -9.949139907381E-02 3.972670519246E-01 33 | END 34 | 6 3 35 | 0 0 6 2.000 1.000 36 | 3047.52490 0.183470000E-02 37 | 457.369510 0.140373000E-01 38 | 103.948690 0.688426000E-01 39 | 29.2101550 0.232184400 40 | 9.28666300 0.467941300 41 | 3.16392700 0.362312000 42 | 0 1 3 4.000 1.000 43 | 7.86827240 -0.119332400 0.689991000E-01 44 | 1.88128850 -0.160854200 0.316424000 45 | 0.544249300 1.14345640 0.744308300 46 | 0 1 1 0.000 1.000 47 | 0.168714400 1.00000000 1.00000000 48 | 7 3 49 | 0 0 6 2.000 1.000 50 | 4173.51100 0.183480000E-02 51 | 627.457900 0.139950000E-01 52 | 142.902100 0.685870000E-01 53 | 40.2343300 0.232241000 54 | 12.8202100 0.469070000 55 | 4.39043700 0.360455000 56 | 0 1 3 5.000 1.000 57 | 11.6263580 -0.114961000 0.675800000E-01 58 | 2.71628000 -0.169118000 0.323907000 59 | 0.772218000 1.14585200 0.740895000 60 | 0 1 1 0.000 1.000 61 | 0.212031300 1.00000000 1.00000000 62 | 1 2 63 | 0 0 3 1.000 1.000 64 | 18.7311370 0.334946000E-01 65 | 2.82539370 0.234726950 66 | 0.640121700 0.813757330 67 | 0 0 1 0.000 1.000 68 | 0.161277800 1.00000000 69 | 99 0 70 | END 71 | SCFDIR 72 | DFT 73 | B3LYP 74 | XXLGRID 75 | END 76 | SHRINK 77 | 0 16 78 | 8 4 6 79 | TOLINTEG 80 | 8 8 8 8 16 81 | TOLDEE 82 | 10 83 | PPAN 84 | FMIXING 85 | 30 86 | LEVSHIFT 87 | 5 0 88 | MAXCYCLE 89 | 500 90 | EXCHSIZE 91 | 3665304 92 | ENDSCF 93 | -------------------------------------------------------------------------------- /test/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/afonari/emc/33e5214133cacff3dd06216c21e51f294cfb3538/test/__init__.py -------------------------------------------------------------------------------- /test/test_gaas.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | import os 3 | import time 4 | import unittest 5 | import emc 6 | 7 | # testing cubic system 8 | class EMC_Test(unittest.TestCase): 9 | def assertListAlmostEqual(self, list1, list2, places, msg): 10 | self.assertEqual(len(list1), len(list2)) 11 | for a, b in zip(list1, list2): 12 | self.assertAlmostEqual(float(a), float(b), places, msg) 13 | 14 | def setUp(self): 15 | script_dir = os.path.dirname(__file__) #<-- absolute dir the script is in 16 | inpcar_path = os.path.join(script_dir, "GaAs-5.648-PBE-VASP/INPCAR") 17 | self.inpcar_fh = open(inpcar_path, 'r') 18 | 19 | eigenval_path = os.path.join(script_dir, "GaAs-5.648-PBE-VASP/EIGENVAL") 20 | self.eigenval_fh = open(eigenval_path, 'r') 21 | 22 | kpoints_path = os.path.join(script_dir, "GaAs-5.648-PBE-VASP/KPOINTS") 23 | self.kpoints_fh = open(kpoints_path, 'r') 24 | 25 | def tearDown(self): 26 | self.inpcar_fh.close() 27 | self.eigenval_fh.close() 28 | self.kpoints_fh.close() 29 | 30 | def test_parse_inpcar(self): 31 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later 32 | self.assertListEqual(kpt, [0.0, 0.0, 0.0], msg='Failed to parse K-point') 33 | self.assertEquals(stepsize, 0.01, msg='Failed to parse stepsize') 34 | self.assertEquals(band, 16, msg='Failed to parse band') 35 | self.assertEquals(prg, 'V', msg='Failed to parse program identifier') 36 | self.assertListEqual(basis, [[5.648, 0.0, 0.0],[0.0, 5.648, 0.0],[0.0, 0.0, 5.648]], msg='Failed to parse basis') 37 | 38 | def test_calculate_effmass(self): 39 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need band and stepsize later 40 | 41 | energies = emc.parse_EIGENVAL_VASP(self.eigenval_fh, band, len(emc.st3), debug=False) 42 | m = emc.fd_effmass_st3(energies, stepsize) 43 | self.assertListAlmostEqual(m[0], [-2.90687, 0.0, 0.0], places=5, msg='Failed to calculate effective mass tensor') 44 | self.assertListAlmostEqual(m[1], [0.0, -2.90687, 0.0], places=5, msg='Failed to calculate effective mass tensor') 45 | self.assertListAlmostEqual(m[2], [0.0, 0.0, -2.90687], places=5, msg='Failed to calculate effective mass tensor') 46 | 47 | masses, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis) 48 | self.assertListAlmostEqual(masses, [-0.344013]*3, places=5, msg='Effective mass calculations failed') 49 | 50 | def test_kpoints(self): 51 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later 52 | kpts = emc.generate_kpoints(kpt, emc.st3, stepsize, prg, basis) 53 | 54 | self.kpoints_fh.readline() # title 55 | nkpt = int(self.kpoints_fh.readline()) # Reciprocal 56 | self.assertEquals(nkpt, len(kpts), msg='Length of the list is not equal to the number from KPOINTS') 57 | self.kpoints_fh.readline() # Reciprocal 58 | 59 | for i in range(len(kpts)): 60 | kp = [float(x) for x in self.kpoints_fh.readline().split()[0:3]] # kx ky kz w 61 | self.assertListAlmostEqual(kpts[i], kp, places=5, msg='K-point %d is not equal to that from the KPOINTS file' % i) 62 | 63 | 64 | if __name__ == '__main__': 65 | unittest.main() 66 | -------------------------------------------------------------------------------- /test/test_mat.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | import os 3 | import time 4 | import unittest 5 | import emc 6 | 7 | # testing matrix operations 8 | class EMC_Test(unittest.TestCase): 9 | def assertListAlmostEqual(self, list1, list2, places, msg): 10 | self.assertEqual(len(list1), len(list2)) 11 | for a, b in zip(list1, list2): 12 | self.assertAlmostEqual(float(a), float(b), places, msg) 13 | 14 | def test_transpose(self): 15 | m = [[1., 2., 3.], [4., 5., 6.], [7., 8., 9.]] 16 | m_t = emc.T(m) 17 | for i in range(len(m)): 18 | row = [ m[j][i] for j in range(len(m)) ] 19 | self.assertListAlmostEqual(m_t[i], row, places=5, msg='Matrix transpose failed for row %d' % i) 20 | 21 | def test_mat_n_vec(self): 22 | m = [[1., 2., 3.], [4., 5., 6.], [7., 8., 9.]] 23 | v = [-1., -2., -3.] 24 | p = emc.MAT_m_VEC(m, v) 25 | self.assertListAlmostEqual(p, [-14., -32., -50.], places=5, msg='MAT_n_VEC failed') 26 | 27 | def test_normal(self): 28 | m = [-1., 2., -3.] 29 | m_n = emc.N(m) 30 | self.assertListAlmostEqual(m_n, [ item/(-3.) for item in m ], places=5, msg='Normal function failed') 31 | 32 | def test_det(self): 33 | m = [[-1., 2., 3.], [4., 5., -6.], [7., -8., 9.]] 34 | det = emc.DET_3X3(m) 35 | self.assertAlmostEqual(det, -354., places=2, msg='Determinant failed') 36 | 37 | def test_eigenval_diag(self): 38 | m_diag = [[9., 0., 0.], [0., -4., 0.], [0., 0., 1.]] 39 | eigvec, eigvals = emc.jacobi(m_diag) 40 | self.assertListAlmostEqual(eigvals, [-4., 1., 9.], places=1, msg='Eigenvals for diagonal symmetric matrix failed') 41 | 42 | def test_eigenval(self): 43 | m = [[1.,2.,30.],[2.,5.,10.],[30.,10.,9.]] 44 | eigvec, eigvals = emc.jacobi(m) 45 | self.assertListAlmostEqual(eigvals, [-26.13065, 3.443361, 37.68729], places=5, msg='Eigenvals for symmetric matrix failed') 46 | 47 | def test_get_eff_masses(self): 48 | m = [[9.,5.,1.], [5.,7.,3.], [1.,3.,6.]] 49 | basis = [[6.,2.,1.], [3.,9.,4.], [1.,3.,8.]] 50 | em, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis) 51 | self.assertListAlmostEqual(em, [0.48965,0.16844,0.07132], places=5, msg='Effective mass value failed') 52 | self.assertListAlmostEqual(vecs_cart[0], [-0.47715, 0.75420,-0.45113], places=5, msg='Cartesian eigenvectors failed') 53 | self.assertListAlmostEqual(vecs_cart[1], [-0.53266, 0.16010, 0.83104], places=5, msg='Cartesian eigenvectors failed') 54 | self.assertListAlmostEqual(vecs_cart[2], [ 0.69900, 0.63683, 0.32534], places=5, msg='Cartesian eigenvectors failed') 55 | self.assertListAlmostEqual(vecs_frac[0], [-0.13660, 0.15271,-0.11567], places=5, msg='Fractional eigenvectors failed') 56 | self.assertListAlmostEqual(vecs_frac[1], [-0.10988, 0.00360, 0.11581], places=5, msg='Fractional eigenvectors failed') 57 | self.assertListAlmostEqual(vecs_frac[2], [ 0.09126, 0.04887, 0.00483], places=5, msg='Fractional eigenvectors failed') 58 | self.assertListAlmostEqual(vecs_n[0], [-0.89450, 1.00000,-0.75745], places=5, msg='Normalized eigenvectors failed') 59 | self.assertListAlmostEqual(vecs_n[1], [-0.94877, 0.03110, 1.00000], places=5, msg='Normalized eigenvectors failed') 60 | self.assertListAlmostEqual(vecs_n[2], [ 1.00000, 0.53551, 0.05287], places=5, msg='Normalized eigenvectors failed') 61 | 62 | if __name__ == '__main__': 63 | unittest.main() 64 | 65 | -------------------------------------------------------------------------------- /test/test_nbfesb.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | import os 3 | import time 4 | import unittest 5 | import emc 6 | 7 | # testing cubic system 8 | class EMC_Test(unittest.TestCase): 9 | def assertListAlmostEqual(self, list1, list2, places, msg): 10 | self.assertEqual(len(list1), len(list2)) 11 | for a, b in zip(list1, list2): 12 | self.assertAlmostEqual(float(a), float(b), places, msg) 13 | 14 | def test_calculate_effmass(self): 15 | script_dir = os.path.dirname(__file__) #<-- absolute dir the script is in 16 | 17 | # See NbFeSb-CASTEP/emcpy.out_electrons_band19 18 | inpcar_fn = os.path.join(script_dir, 'NbFeSb-CASTEP', 'input_el') 19 | inpcar_fh = open(inpcar_fn, 'r') 20 | eigenval_fn = os.path.join(script_dir, 'NbFeSb-CASTEP', 'NbFeSb.electrons.bands') 21 | eigenval_fh = open(eigenval_fn, 'r') 22 | 23 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(inpcar_fh, debug=False) # will need band and stepsize later 24 | 25 | energies = emc.parse_bands_CASTEP(eigenval_fh, band, len(emc.st3), debug=False) 26 | m = emc.fd_effmass_st3(energies, stepsize) 27 | self.assertListAlmostEqual(m[0], [3.459576, 0.0, 0.0], places=5, msg='Failed to calculate effective mass tensor') 28 | self.assertListAlmostEqual(m[1], [0.0, 3.459576, 0.0], places=5, msg='Failed to calculate effective mass tensor') 29 | self.assertListAlmostEqual(m[2], [0.0, 0.0, 1.759904], places=5, msg='Failed to calculate effective mass tensor') 30 | 31 | if __name__ == '__main__': 32 | unittest.main() 33 | 34 | -------------------------------------------------------------------------------- /test/test_parabolic_fit.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | import os 3 | import time 4 | import unittest 5 | import emc 6 | 7 | # testing matrix operations 8 | class EMC_Test(unittest.TestCase): 9 | # 10 | def setUp(self): 11 | script_dir = os.path.dirname(__file__) #<-- absolute dir the script is in 12 | inpcar_path = os.path.join(script_dir, "Parabolic_Fit/INPCAR") 13 | self.inpcar_fh = open(inpcar_path, 'r') 14 | # 15 | def tearDown(self): 16 | self.inpcar_fh.close() 17 | # 18 | def test_parabolic_fit(self): 19 | print "" 20 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later 21 | st = [] 22 | st.append([-5.0, -5.0, 0.0]) 23 | st.append([-4.0, -4.0, 0.0]) 24 | st.append([-3.0, -3.0, 0.0]) 25 | st.append([-2.0, -2.0, 0.0]) 26 | st.append([-1.0, -1.0, 0.0]) 27 | st.append([0.0, 0.0, 0.0]) 28 | st.append([1.0, 1.0, 0.0]) 29 | st.append([2.0, 2.0, 0.0]) 30 | st.append([3.0, 3.0, 0.0]) 31 | st.append([4.0, 4.0, 0.0]) 32 | st.append([5.0, 5.0, 0.0]) 33 | # 34 | kpts = emc.generate_kpoints(kpt, st, stepsize, prg, basis) 35 | #print kpts 36 | kpoints_fh = open('KPOINTS', 'w') 37 | kpoints_fh.write("EMC \n") 38 | kpoints_fh.write("%d\n" % len(kpts)) 39 | kpoints_fh.write("Reciprocal\n") 40 | # 41 | for i, kpt in enumerate(kpts): 42 | kpoints_fh.write( '%15.10f %15.10f %15.10f 0.01\n' % (kpt[0], kpt[1], kpt[2]) ) 43 | # 44 | kpoints_fh.close() 45 | # 46 | if __name__ == '__main__': 47 | unittest.main() 48 | 49 | -------------------------------------------------------------------------------- /test/test_perylene_tcnq.py: -------------------------------------------------------------------------------- 1 | # -*- coding: utf-8 -*- 2 | import os 3 | import time 4 | import unittest 5 | import emc 6 | 7 | # testing cubic system 8 | class EMC_Test(unittest.TestCase): 9 | def assertListAlmostEqual(self, list1, list2, places, msg): 10 | self.assertEqual(len(list1), len(list2)) 11 | for a, b in zip(list1, list2): 12 | self.assertAlmostEqual(float(a), float(b), places, msg) 13 | 14 | def setUp(self): 15 | script_dir = os.path.dirname(__file__) #<-- absolute dir the script is in 16 | inpcar_path = os.path.join(script_dir, "Perylene-TCNQ-B3LYP-6-21G-CRY09/INPCAR") 17 | self.inpcar_fh = open(inpcar_path, 'r') 18 | 19 | eigenval_path = os.path.join(script_dir, "Perylene-TCNQ-B3LYP-6-21G-CRY09/EIGENVAL") 20 | self.eigenval_fh = open(eigenval_path, 'r') 21 | 22 | kpoints_path = os.path.join(script_dir, "Perylene-TCNQ-B3LYP-6-21G-CRY09/KPOINTS") 23 | self.kpoints_fh = open(kpoints_path, 'r') 24 | 25 | def tearDown(self): 26 | self.inpcar_fh.close() 27 | self.eigenval_fh.close() 28 | self.kpoints_fh.close() 29 | 30 | def test_parse_inpcar(self): 31 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later 32 | self.assertListEqual(kpt, [0.0, 0.0, 0.0], msg='Failed to parse K-point') 33 | self.assertEquals(stepsize, 0.01, msg='Failed to parse stepsize') 34 | self.assertEquals(band, 1, msg='Failed to parse band') 35 | self.assertEquals(prg, 'C', msg='Failed to parse program identifier') 36 | self.assertListEqual(basis, [[13.8324582, -0.0965703, 0.0],[0.0, 27.4955152, 0.0],[0.0, 0.0, 20.5602203]], msg='Failed to parse basis') 37 | 38 | def test_calculate_effmass(self): 39 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need band and stepsize later 40 | 41 | energies = emc.parse_EIGENVAL_VASP(self.eigenval_fh, band, len(emc.st3), debug=False) 42 | m = emc.fd_effmass_st3(energies, stepsize) 43 | self.assertListAlmostEqual(m[0], [-1.23535, 0.04464, 0.0], places=5, msg='Failed to calculate effective mass tensor') 44 | self.assertListAlmostEqual(m[1], [0.04464, -0.45875, 0.0], places=5, msg='Failed to calculate effective mass tensor') 45 | self.assertListAlmostEqual(m[2], [0.0, 0.0, -0.67875], places=5, msg='Failed to calculate effective mass tensor') 46 | 47 | print '' 48 | print 'Effective mass values and directions for Perylene-TCNQ crystal' 49 | print 'are tested against data computed in the JLB group' 50 | print '' 51 | masses, vecs_cart, vecs_frac, vecs_n = emc.get_eff_masses(m, basis) 52 | self.assertListAlmostEqual(masses, [-0.808, -1.473, -2.192], places=3, msg='Effective mass calculations failed') 53 | self.assertListAlmostEqual(vecs_n[0], [1.0, -0.02531, 0.0], places=5, msg='Effective mass direction 1 failed') 54 | self.assertListAlmostEqual(vecs_n[1], [0.0, 0.0, 1.0], places=5, msg='Effective mass direction 2 failed') 55 | self.assertListAlmostEqual(vecs_n[2], [0.11385, 1.0, 0.0], places=5, msg='Effective mass direction 3 failed') 56 | 57 | def test_kpoints(self): 58 | kpt, stepsize, band, prg, basis = emc.parse_inpcar(self.inpcar_fh, debug=False) # will need stepsize later 59 | kpts = emc.generate_kpoints(kpt, emc.st3, stepsize, prg, basis) 60 | 61 | self.kpoints_fh.readline() # title 62 | nkpt = int(self.kpoints_fh.readline()) # Reciprocal 63 | self.assertEquals(nkpt, len(kpts), msg='Length of the list is not equal to the number from KPOINTS') 64 | self.kpoints_fh.readline() # Reciprocal 65 | 66 | for i in range(len(kpts)): 67 | kp = [float(x) for x in self.kpoints_fh.readline().split()[0:3]] # kx ky kz w 68 | self.assertListAlmostEqual(kpts[i], kp, places=5, msg='K-point %d is not equal to that from the KPOINTS file' % i) 69 | 70 | if __name__ == '__main__': 71 | unittest.main() 72 | 73 | --------------------------------------------------------------------------------