VASP参数测试_kspacing测试

1. 必要文件：sh脚本文件（内包含incar ，kspacing参数），还需要poscar，potcar。

运行脚本文件命令：bash kspacing.sh

#/usr/bin bash
module purge
module load vasp
for i in $(seq 0.02 0.05 0.6)
do
#生成vasp静态计算的INCAR
cat > INCAR_static <<EOF
#Global Parameters
SYSTEM = encut_test
ISTART = 0    
ISPIN  = 1    
# ICHARG =  11  
LREAL = .False.
ENCUT = 600
PREC = Normal 
LWAVE = .False.
LCHARG= .False.
ADDGRID= .TRUE.
#Electronic Relaxation
ISMEAR = 0
SIGMA = 0.05
NELM = 100
NELMIN = 6
EDIFF = 1e-06
ALGO = Fast
#Ionic Relaxation
IBRION = 2
ISIF = 2
EDIFFG = -1.5E-02 
POTIM = 0.5
NSW = 0
KSPACING = $i
KGAMMA = .False.
ISYM   =  0  
EOF
cp INCAR_static INCAR
yhrun -p TH_LONG3  -N 1 -n 28 vasp_std
########################################################
#提取计算得到的能量
E=$(grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.9f \n", $5 }')
cputime=`grep "CPU" OUTCAR |awk '{print $6}'`
echo $i $E $cputime >>kspacing_energy.out
mkdir kspacing_for_$i
cp * kspacing_for_$i 
done

 2.结果分析略

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