Tsiayi Gong’s Site

VASP 输入文件高亮测试

  • 140
  • 2 min

INCAR ​

incar
SYSTEM = Si bulk test
ENCUT  = 520
EDIFF  = 1E-8
ISMEAR = 0
SIGMA  = 0.05
IBRION = -1
NSW    = 0
LREAL  = .FALSE.
LWAVE  = .FALSE. ; LCHARG = .FALSE.

POSCAR ​

poscar
Si diamond
1.0
  0.000000  2.715000  2.715000
  2.715000  0.000000  2.715000
  2.715000  2.715000  0.000000
Si
2
Direct
  0.000000  0.000000  0.000000
  0.250000  0.250000  0.250000

KPOINTS ​

kpoints
Automatic mesh
0
Gamma
8 8 8
0 0 0

Selective Dynamics ​

vasp
Surface slab
1.0
  3.840000  0.000000  0.000000
  0.000000  3.840000  0.000000
  0.000000  0.000000 18.000000
Si O
2 4
Selective dynamics
Cartesian
  0.000000  0.000000  0.000000  F F F
  1.920000  1.920000  1.400000  T T T

Comments ​

incar
# Keep comments green and readable.
ENCUT = 520
! VASP-like templates sometimes use exclamation comments.
ISPIN = 2