# VASP_Si的能带结构计算_步骤整理

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@[TOC]Si的能带结构计算_步骤整理

# 1. INCAR：

SYSTEM = Si
ISTART =1 # read if WAVECAR exists else 0
ICHARG = 2 # how to determine charge density, preliminary guess
ENCUT = 400 # CUT-OFF energy which is suggested in the POTCAR
ISMEAR = 0 # dispersion, for semiconductor, ISMEAR=0; sigma = 0.05
SIGMA = 0.05

Electronic Relaxation
EDIFF = 1.0e-4 # convergence of electrons
EDIFFG = -0.01 # convergence of ions 由正负之分：>0时，收敛判据为eV，即以体系本征能量的变化量为判据进行收敛
<0时，收敛判据为eV/A，即以作用在每个原子上的力的变化量为判据进行收敛
Ionic Relaxation
NSW = 300 # Number of ion steps 离子自洽循环上限，控制离子步数，一般根据体系的收敛难易进行测试
IBRION = 2 # difficult relaxation problems，conjugate gradient algorithm 共轭梯度算法
=0 molecular dynamics
=1 ionic relaxation (RMM-DIIS)
=3 ionic relaxation (damped molecular dynamics)
SMASS = -3 # controls the velocities during an ab-initio molecular dynamics run
DOS related values
NPAR = 4 # determines how many bands are treated in parallel
Band decomposed charge density

# 2. POSCAR:

ICSD库中导出.cif文件格式，更改文件名，如有多个，合并文件即可

# 3. KPOINTS：

NAME　　＃自命名
0 # 格子自动生成
G # Gamma centered Monkhors-papck grids
1 1 1 # 111，每个晶格矢量上有一个点

# 4. POTCAR：

cat ~/bin/pbe54/element/POTCAR ~/bin/pbe54/element/POTCAR > ./POTCAR

# 6.PBS提交

qsub job_master.sh

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