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¶
准备两个目录来存放相关参数文件：
workdir="./Si_6r4_300K_CBM_gcc/"
inputdir="./input"
mkdir $workdir
mkdir $inputdir
在input目录下编写如下input.nml文件：
&allocations
numelements=1
numatoms=2
/
&crystal_info
name = 'Cubic Si'
elements="Si"
atomtypes=1 1
lattvecs(:,1) = -0.27010011 0.00000000 0.27010011
lattvecs(:,2) = 0.00000000 0.27010011 0.27010011
lattvecs(:,3) = -0.27010011 0.27010011 0.00000000
basis(:,1) = 0.00 0.00 0.00
basis(:,2) = 0.25 0.25 0.25
T = 300.0 !K
epsilon0 = 11.7 !From Ioffe
/
&electrons
spindeg = 2
indlowband = 5 !Lowest transport band
indhighband = 6 !Highest transport band
indlowconduction = 5 !Lowest conduction band
numbands = 8 !Total wannier bands
enref = 6.70035 !eV, CBM
chempot = 6.70035 !eV, CBM
/
&numerics
qmesh = 6 6 6
mesh_ref = 4 !kmesh = 24 24 24
fsthick = 0.4 !eV about enref
datadumpdir = './scratch/' !Or, enter suitable scratch directory
conv_thres = 0.0001
maxiter = 50 !Maximum number of iterations
/
&wannier
coarse_qmesh = 6 6 6
/
在Si_6r4_300K_CBM_gcc目录下执行以下命令：
cp ../$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 .
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.err
module 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 -n 2 elphbolt.x
使用如下指令提交作业：
sbatch elphbolt.slurm
作业完成后可在.out文件中看到如下结果(部分)：
+-------------------------------------------------------------------------+
| \ |
| \ |
| \ \ |
| \ \ |
| __\ \ _ _ _ _ _ |
| \ \ ___|.| |.| | |__ ___ |.|_ / /__ |
| \ __\ / _ \.| _ |.|_ | '_ \ / _ \|.|_ ___/ |
| \ \ | __/.| |/ \_|/ \| |_) : (_) |.|/ /__ |
| \ \ \___|_|/|__/ | /| ___/ \___/|_|\___/ |
| \ \ /| |
| \\ \| |
| \\ ' |
| \ |
| \ |
| A solver for the 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 coarray images = 2
___________________________________________________________________________
______________________________________________________Setting up crystal...
Material: Cubic Si
Isotopic average of masses will be used.
Si mass = 0.28085510E+02 u
Lattice vectors [nm]:
-0.27010011E+00 0.00000000E+00 0.27010011E+00
0.00000000E+00 0.27010011E+00 0.27010011E+00
-0.27010011E+00 0.27010011E+00 0.00000000E+00
Primitive cell volume = 0.39409804E-01 nm^3
Reciprocal lattice vectors [1/nm]:
-0.11631216E+02 -0.11631216E+02 0.11631216E+02
0.11631216E+02 0.11631216E+02 0.11631216E+02
-0.11631216E+02 0.11631216E+02 -0.11631216E+02
Brillouin zone volume = 0.15943204E+03 1/nm^3
Crystal temperature = 300.00 K
___________________________________________________________________________
____________________________________________Reading numerics information...
q-mesh = 6 6 6
k-mesh = 24 24 24
Fermi window thickness (each side of reference energy) = 0.40000000E+00 eV
Working directory = /lustre/home/acct-hpc/hpcpzz/Elphbolttest/Si_6r4_300K_CBM_gcc
Data dump directory = ./scratch/
T-dependent data dump directory = ./scratch/T0.300E+03
e-ph directory = ./scratch/g2
ph-ph directory = ./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 BTE iterations = 50
BTE convergence threshold = 0.10000000E-03
___________________________________________________________________________
______________________________________________________Analyzing symmetry...
Crystal symmetry group = Fd-3m
Number of crystal symmetries (without time-reversal) = 48
___________________________________________________________________________
_________________________________________Reading EPW Wannier information...
最后更新:
2024 年 10 月 14 日