VASP_能带反折叠计算

1. 准备好Primitive cell的POSCAR文件

 sl                                     
   1.00000000000000     
     4.3481116744740040    0.0000000000000000    0.0000000000000000
    -2.1749108742188121    3.7647446709313201    0.0000000000000000
     0.0000000000000000    0.0000000000000000   16.7483748953132903
   Bi
     2
Direct
  0.0000013587932557  0.9999942426681301  0.4478046405623957
  0.3333286582067458  0.6666758253318719  0.5521953594376043

2. 准备好K点路径（KPATH.IN）,使用vaspkit ->3 -> 302生成，之后可以手动调整

K-Path Generated by VASPKIT.
   20
Line-Mode
Reciprocal
   0.5000000000   0.0000000000   0.0000000000     M              
   0.3333333333   0.3333333333   0.0000000000     K              

   0.3333333333   0.3333333333   0.0000000000     K              
   0.0000000000   0.0000000000   0.0000000000     GAMMA

   0.0000000000   0.0000000000   0.0000000000     GAMMA          
   0.5000000000   0.0000000000   0.0000000000     M

3. 准备TRANSMAT.in

如果只有对角元素不为0，则为简单的扩胞

非对角元素可以不为0，那就相当于MS中的Redifine Lattice

Read transformatation matrix
3 0 0
0 3 0
0 0 1

4. vaspkit 构建超胞

vaspkit -> 4 -> 400

这一步会读取TRANSMAT.in，生成SUPERCELL.vasp

5.新建目录opt，优化有缺陷的SUPERCELL

6. 能带反折叠计算

新建一个目录band

拷贝KPATH.in，TRANSMAT.in到该目录中

vaspkit生成用于能带反折叠计算的KPOINTS

vaspkit -> 28 ->281 -> 2 -> 0.03 -> 0.03

准备INCAR

SYSTEM = Bismuthene
ISTART = 1
LREAL = AUTO
PREC = N
LWAVE = .TRUE.
LCHARG = F
ISMEAR = 0
SIGMA = 0.05
NELM = 60
NELMIN = 6
EDIFF = 1E-06
另一个版本的INCAR 
Global Parameters
  LREAL = AUTO
  PREC = Normal
  LCHARG = .TRUE.
  ADDGRID= .TRUE.

LORBIT = 11
NEDOS = 1001
Electronic Relaxation
  ISMEAR = 0
  SIGMA = 0.05
  NELM = 60
  NELMIN = 6
  EDIFF = 1E-06

Ionic Relaxation
  NSW = 0
  IBRION = -1
  ISIF = 2
  EDIFFG = -2E-02

7. 提交任务

8. 利用vaspkit处理数据

vaspkit -> 28 -> 282

还可以使用eps_plot.py脚本画图