CDW结构优化计算

准备一个原始原胞的POSCAR（从数据库中下载）

V1 Se2
1.0
3.362852 0.000000 0.000000
-1.681426 2.912316 0.000000
0.000000 0.000000 23.151102
V Se
1 2
direct
0.000000 0.000000 0.500000 V
0.666667 0.333333 0.567881 Se
0.333333 0.666667 0.432119 Se

推导出扩胞方式，写对应的扩胞矩阵，对晶格矢量进行变化

Read transformation matrix from the TRANSMAT.in file if it exists. 第一行是注释行
2 0 0   # must be three integers
0 1 0   # must be three integers
0 0 1   # must be three integers

使用vaspkit -task 400 生成扩胞以后的POSCAR

SUPERCELL file generated by VASPKIT
 1.000000
    6.7257040000000003    0.0000000000000000    0.0000000000000000
   -1.6814260000000001    2.9123160000000001    0.0000000000000000
    0.0000000000000000    0.0000000000000000   23.1511020000000016
   V    Se
    2    4
Direct
    0.0000000000000000    0.0000000000000000    0.5000000000000000      V1
    0.5000000000000000    0.0000000000000000    0.5000000000000000      V2
    0.3333334999999999    0.3333330000000000    0.5678810000000000     Se1
    0.8333334999999999    0.3333330000000000    0.5678810000000000     Se2
    0.1666665000000001    0.6666670000000000    0.4321189999999999     Se3
    0.6666665000000001    0.6666670000000000    0.4321189999999999     Se4

破坏体系的对称性（这一步可以手动后期加入脚本）

拷贝对应的POTCAR

写一个结构优化的INCAR

SYSTEM=2D_VSe2
ISTART=0
NWRITE=2
ENCUT=500
GGA=PE
NSW=200
ISIF=2
ISYM=2
NBLOCK=1
KBLOCK=1
IBRION=2
NELM = 80
EDIFF = 1E-05
EDIFFG = -0.01
ALGO = Normal
LDIAG=.True.
LREAL=.FALSE.
ISMEAR=0
SIGMA=0.02
ICHARG=2
LPLANE=.TRUE.
NPAR=4
LSCALU = .FALSE.
NSIM=4
LWAVE=.FALSE.
LCHARG=.FALSE.
ICORELEVEL=1

提交任务开始优化结构

优化好结构后，开始做静态计算，顺便完成能带反折叠计算。

查看系统总能量

grep TOTEN OUTCAR | tail -n 1

2*1 CDW的能量 

free  energy   TOTEN  =       -32.34199071 eV

普通的能量

free  energy   TOTEN  =       -17.53558602 eV