计算O原子基态电子排布
INCAR
SYSTEM= O atom
ISMAER= 0
SIGMA = 0.01
ISPIN = 2
KPOINTS
K-POINTS
0
Gamma
1 1 1
0 0 0
POSCAR
O atom in a box
1.0
7.5 0.0 0.0
0.0 8.0 0.0
0.0 0.0 8.9
O
1
Cartesian
0.0 0.0 0.0
拷贝赝势文件中的POTCAR
提交任务命令
bsub -J name -q mpi -a intelmpi -n 24 mpirun.lsf /share/apps/vasp5.3/bin/vasp 学校新集群命令
bsub -J name -q mpi -a intelmpi -n 24 mpirun.lsf /share/apps/vasp5.3/vasp-soc/bin/vasp 学校新集群命令(SOC计算版本)
bsub -J name -q mpi -a intelmpi -n 24 mpirun.lsf /share/apps/vasp5.3/vasp-gamma/bin/vasp 学校新集群命令(neb搜索)
bsub -q e5v3ib -J name -n 36 mpiexec.hydra /fs00/software/vasp/5.3.5/vasp.5.3.5-ips2015u3-sse4.2 唐楼服务器提交作业命令
简单查看计算结果
cat OUTCAR
cat OSZICAR