Elphbolt

简介

Elphbolt用于计算物理领域中的电子输运，采用的是严格电声耦合结合玻尔兹曼输运的方法。

Elphbolt的基本使用

  1. 准备两个目录来存放相关参数文件：

workdir="./Si_6r4_300K_CBM_gcc/"inputdir="./input"mkdir$workdirmkdir$inputdir

  1. 在input目录下编写如下input.nml文件：

&allocationsnumelements=1numatoms=2/&crystal_infoname='Cubic Si'elements="Si"atomtypes=11lattvecs(:,1)=-0.270100110.000000000.27010011 lattvecs(:,2)=0.000000000.270100110.27010011 lattvecs(:,3)=-0.270100110.270100110.00000000 basis(:,1)=0.000.000.00 basis(:,2)=0.250.250.25T=300.0 !Kepsilon0=11.7 !From Ioffe /&electronsspindeg=2indlowband=5!Lowest transport bandindhighband=6!Highest transport bandindlowconduction=5!Lowest conduction bandnumbands=8!Total wannier bandsenref=6.70035 !eV, CBMchempot=6.70035 !eV, CBM /&numericsqmesh=666mesh_ref=4!kmesh=242424fsthick=0.4 !eV about enrefdatadumpdir='./scratch/'!Or, enter suitable scratch directoryconv_thres=0.0001maxiter=50!Maximum number of iterations /&wanniercoarse_qmesh=666/

  1. 在Si_6r4_300K_CBM_gcc目录下执行以下命令：

cp ../$inputdir/input.nml . ln -s ../$inputdir/rcells_g . ln -s ../$inputdir/rcells_k . ln -s ../$inputdir/rcells_q . ln -s ../$inputdir/wsdeg_g . ln -s ../$inputdir/wsdeg_k . ln -s ../$inputdir/wsdeg_q . ln -s ../$inputdir/epwdata.fmt . ln -s ../$inputdir/epmatwp1 . ln -s ../$inputdir/FORCE_CONSTANTS_3RD . ln -s ../$inputdir/espresso.ifc2 .

  1. 在Si_6r4_300K_CBM_gcc目录下编写以下elphbolt.slurm脚本：

#!/bin/bash#SBATCH --job-name=elphbolt#SBATCH --partition=small#SBATCH -N 1#SBATCH --ntasks-per-node=4#SBATCH --output=%j.out#SBATCH --error=%j.errmodule load gcc/8.3.0 module load openmpi/4.0.4-gcc-8.3.0 module load netlib-lapack/3.8.0-gcc-8.3.0 module load openblas/0.3.7-gcc-8.3.0 module load elphbolt/1.0.0-gcc-8.3.0-openmpi-4.0.4 cafrun -n2elphbolt.x

  1. 使用如下指令提交作业：

sbatch elphbolt.slurm

  1. 作业完成后可在.out文件中看到如下结果(部分)：

+-------------------------------------------------------------------------+|\||\||\\||\\||__\\_ _ _ _ _||\\___|.||.|||__ ___|.|_ / /__||\__\/ _\.|_|.|_|'_ \ / _ \|.|_ ___/ || \ \ | __/.| |/ \_|/ \| |_) : (_) |.|/ /__ || \ \ \___|_|/|__/ | /| ___/ \___/|_|\___/ || \ \ /| || \\ \| || \\ '||\||\||A solverforthe coupled electron-phonon Boltzmann transport equations.||Copyright(C)2020- Nakib Haider Protik.||||This is a'free as in freedom'[*]software, distributed under the GPLv3.||[*]https://www.gnu.org/philosophy/free-sw.en.html|+-------------------------------------------------------------------------+ Number of coarrayimages=2___________________________________________________________________________ ______________________________________________________Setting up crystal... Material: Cubic Si Isotopic average of masses will be used. Simass=0.28085510E+02 u Lattice vectors[nm]: -0.27010011E+000.00000000E+000.27010011E+000.00000000E+000.27010011E+000.27010011E+00 -0.27010011E+000.27010011E+000.00000000E+00 Primitive cellvolume=0.39409804E-01 nm^3 Reciprocal lattice vectors[1/nm]: -0.11631216E+02 -0.11631216E+020.11631216E+020.11631216E+020.11631216E+020.11631216E+02 -0.11631216E+020.11631216E+02 -0.11631216E+02 Brillouin zonevolume=0.15943204E+031/nm^3 Crystaltemperature=300.00 K ___________________________________________________________________________ ____________________________________________Reading numerics information... q-mesh=666k-mesh=242424Fermi window thickness(each side of reference energy)=0.40000000E+00 eV Workingdirectory=/lustre/home/acct-hpc/hpcpzz/Elphbolttest/Si_6r4_300K_CBM_gcc Data dumpdirectory=./scratch/ T-dependent data dumpdirectory=./scratch/T0.300E+03 e-phdirectory=./scratch/g2 ph-phdirectory=./scratch/V2 Reuse e-ph matrix elements: F Reuse ph-e matrix elements: F Reuse ph-ph matrix elements: F Reuse ph-ph transition probabilities: F Use tetrahedron method: F Include ph-e interaction: T Include ph-isotope interaction: F Include ph-substitution interaction: F Include electron-charged impurity interaction: F Include drag: T Plot quantities along path: F Maximum number of BTEiterations=50BTE convergencethreshold=0.10000000E-03 ___________________________________________________________________________ ______________________________________________________Analyzing symmetry... Crystal symmetrygroup=Fd-3m Number of crystal symmetries(without time-reversal)=48___________________________________________________________________________ _________________________________________Reading EPW Wannier information...