VASP

VASP运行

nohup mpirun -np <cores> vasp_std > out.log &

sh脚本命令

#intel mkl
numactl --cpunodebind=$2 --membind=$2 mpirun -np $1 /root/install/VASP/vasp.6.5.1/bin/vasp_std >> out.log 2>&1 &
#amd openmpi
nohup mpirun -np $1 /root/install/VASP/vasp.6.5.1/bin/vasp_std "--bind-to none numactl --cpunodebind=$2 --membind=$2" >> out.log &

POTCAR的准备

在当前文件夹已经存在INCAR、POSCAR的情况下，运行vaspkit自动提取生成POTCAR
默认为PBE

vaspkit
103

POSCAR的准备

INCAR的准备

结构优化

SYSTEM = relaxation
NPAR = 4
LWAVE = .FALSE.
LCHARG = .FALSE.
ISTART = 0
ICHARG = 2

PREC = Normal

NELM = 60
NELMIN = 4
EDIFF = 1E-05

NSW = 90000
EDIFFG = -0.01
IBRION = 2
ISIF = 3

ENCUT = 520
ISMEAR = 0
SIGMA = 0.01

ALGO = Normal
LREAL = Auto
GGA = PE

IVDW = 12
#ISPIN = 1

KPOINTS