VASP实操 – lobster

本文最后更新于11 天前，其中的信息可能已经过时。

学习网站

https://v.fermitech.com.cn/wiki/doku.php?id=adf:tutorialsofresearcherea

https://northword.cn/dft-learning/pages/9909a6

https://zhuanlan.zhihu.com/p/391279503

结构优化

SYSTEM = OPT
ISTART  =  0
ICHARG  =  2
ISPIN   =  2
ENCUT   =  500
PREC    =  Accurate
LREAL   =  Auto
LWAVE   = .FALSE.
LCHARG  = .FALSE.

GGA     =  PE
IVDW    =  11
ALGO    =  Fast

Electronic Relaxation
ISMEAR  =  0
SIGMA   =  0.05
EDIFF   =  1E-5
NELM    =  200
NELMIN  =  4

Ionic Relaxation
EDIFFG  = -1E-2
NSW     =  300
IBRION  =  2
ISIF    =  3
VOSKOWN = 1

自洽

使用命令将结构优化的文件夹（opt）复制为静态计算的文件夹（scf）

cp -r opt scf

打开scf文件夹，将生成的CONTCAR替换POSCAR

cp CONTCAR POSCAR

修改INCAR,只需修改 ISTART = 1 ; ICHARG =1；IBRION = -1； NSW =0

然后保存，提交任务；计算结束后可通过查看CHGCAR （用vesta）分析电荷密度

SYSTEM = scf
ISTART = 1
ICHARG = 1
ISPIN = 2
ENCUT = 500
PREC = Accurate
LREAL =  Auto
LWAVE = .TRUE.
LCHARG = .TRUE.

GGA = PE
IVDW = 11
ALGO = Fast

Electronic Relaxation
ISMEAR = 0
SIGMA = 0.05
EDIFF = 1E-5
NELM = 200
NELMIN = 4

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

非自洽

在静态计算基础上，进行态密度计算；复制scf文件夹命名为dos

cp -r scf dos

修改INCAR文件：ISTART = 1 ; ICHARG =11；添加 NEDOS=2000; LORBIT=11

提交任务。之后通过vaspkit生成DOS图(前提需要将vaspkit复制到该文件夹下)

vaspkit处理态密度

vaspkit处理能带

能带

SYSTEM = dos
ISTART  =  1
ICHARG  =  11
ISPIN   =  2
ENCUT   =  500
PREC    =  Accurate
LREAL   =  Auto
LWAVE   = .FALSE.
LCHARG  = .FALSE.

GGA     =  PE
IVDW    =  12
ALGO    =  Fast

NEDOS   =  2000
LORBIT  =  11

Electronic Relaxation
ISMEAR  =  0
SIGMA   =  0.05
EDIFF   =  1E-5
NELM    =  200
NELMIN  =  4

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

固定原子

Vaspkit 402

参考

Bader

.处理电荷文件AECCAR0和AECCAR2和CHGCAR来获得BADER CHARGE，这步需要可执行文件bader和chgsum.pl，chgsum.pl的作用是可以将两个电荷密度文件加和得到CHGCAR_sum文件；而bader是使用CHGCAR和CHGCAR_sum文件来求解bader电荷的。

chgsum.pl AECCAR0 AECCAR2     
bader CHGCAR -ref CHGCAR_sum

参考1

参考2

差分电荷密度

Vaspkit 314

差分电荷参考

zpe计算

结构优化后，计算原子振动频率来验证结构稳定性。将CONCAR改成POSCAR

在INCAR里修改标签：修改标签IBRION=5，NSW=1（此两个用于做振动频率计算）

增加标签NFREE=2，POTIM=0.015

vaspkit处理zpe（vaspkit处理zpe）

SYSTEM = OPT
ISTART  =  0
ICHARG  =  2
ISPIN   =  2
ENCUT   =  480
PREC    =  Accurate
LREAL   =  Auto
LWAVE   = .FALSE.
LCHARG  = .FALSE.

GGA     =  PE
IVDW    =  11
ALGO    =  Fast
IBRION  =  5
NFREE   =  2
POTIM   =  0.015

Electronic Relaxation
ISMEAR  =  0
SIGMA   =  0.05
EDIFF   =  1E-5
NELM    =  200
NELMIN  =  4

Ionic Relaxation
EDIFFG  = -2E-2
NSW     =  1
IBRION  =  2
ISIF    =  3
VOSKOWN = 1