计算能带自动产生k_VASP计算笔记-PBE能带计算及投影能带

电子结构的计算流程

高对称点生成和后期处理使用vaspkit-1.1。

注：该方法主要使用原胞。

PBE能带计算流程

必要的文件

INCAR-scf
INCAR-band
KPOINTS
POTCAR
POSCAR #优化后的原胞
run_banddos.sh

run_banddos.sh的脚本设置如下：

#!/bin/bash

#优化后的初始POSCAR
cat > POSCAR <<!
Primitive Cell
  1.000000
    0.00000000000000    2.73423319845426    2.73423319845426
    2.73423319845426    0.00000000000000    2.73423319845426
    2.73423319845426    2.73423319845426    0.00000000000000
  Si
   2
DIRECT
    0.0000000000000000    0.0000000000000000    0.0000000000000000
    0.2500000000000000    0.2500000000000000    0.2500000000000000

!

cat > KPOINTS <<!
A
0
M
12 12 12
0  0  0
!

#基于seek-path自动生成高对称点
vaspkit -task 303
#得到KPATH.in 和 HIGH_SYMMETRY_POINTS 可以自行修改

cat > INCAR-scf <<!
ISTART=0
ICHARG=2
PREC=Accurate
GGA = PE
ADDGRID =.TRUE.

# Electronic relaxation
ENCUT=500
EDIFF=1E-8
EDIFFG=-0.001

ISMEAR=0
SIGMA = 0.05
POTIM=0.20

# Other Tags
#PSTRESS=

# Write flags
LWAVE=.TRUE.
LCHARG=.TRUE.
!

cat > INCAR-band <<!

Global Parameters
  ISTART =  1            (Read existing wavefunction; if there)
  ICHARG =  11            (Non-self-consistent: GGA/LDA band structures)
  LREAL  = F             (Projection operators: automatic)
  ENCUT  =  500          (Cut-off energy for plane wave basis set, in eV) 
  PREC   =  Accurate       (Precision