vasp 静态计算(以Si 227 为例)

INCAR

ISTART = 0
# read wavecar or not

ALGO = Normal
EDIFF = 0.0001
ENCUT = 520
NELM = 400
# convergence setting

IBRION = -1
# relax setting

ISMEAR = 0
# BZ integration

LORBIT = 11
LREAL = False
LWAVE = False

ICHARG = 2
LCHARG = True

LORBIT = 11
# the spd- and site projected wave function

PREC = Accurate
SIGMA = 0.01
LSORBIT = F
NPAR = 4

POSCAR

Primitive Cell
  1.000000
    0.00000000000000    2.73436400000000    2.73436400000000
    2.73436400000000    0.00000000000000    2.73436400000000
    2.73436400000000    2.73436400000000    0.00000000000000
  Si
   2
DIRECT
    0.7500000000000000    0.7500000000000000    0.7500000000000000    Si1
    0.5000000000000000    0.5000000000000000    0.5000000000000000    Si2

使用 vaspkit 生成KPOINT 

(echo 102;echo 1; echo 0.03)|vaspkit

 使用本地的赝势文件生成POTCAR（其中A B元素与POSCAR中的顺序一一对应）

cat $path/A/POTCAR $path/B/POTCAT > POTCAT

job.lsf

#BSUB -q 6226rib!
#BSUB -n 32
#BSUB -J 200

module load vasp/5.4.4
module load ips/2019u5

mpirun vasp_std

最后提交致集群进行计算

bsub < job.lsf