自动进行K点和ENCUT测试bash脚本

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分享一个自己写的根据POSCAR和POTCAR自动进行K点和ENCUT收敛性测试的脚本。

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##################自动进行k点和encut测试#################
#要求：安装了vaspkit,同级目录下存放POTCAR和POSCAR文件

#!/bin/bash
#BSUB -J luojun
#BSUB -e %J.err 
#BSUB -o %J.out 
#BSUB -q inspur-1
#BSUB -n 24 
#BSUB -R "span[ptile=24]"
##BSUB -R "span[host=1]"

grep ENMAX POTCAR
#read -p "input max_enmax:" MAXEN_
MAXEN_=300
ENCUT0=$(echo "$MAXEN_*1.3"|bc)


mkdir k-test
mkdir encut-test

cd k-test
for i in 0.05 0.04 0.03 0.025 0.02 0.01
do
	mkdir ./$i
	cp ../POTCAR ./$i/
	cp ../POSCAR ./$i/
	cd ./$i
	cat >./INCAR <<!
SYSTEM = AUTO TEST K POINTS
ISTART = 0
ICHARG = 2
ENCUT = $ENCUT0
LREAL = A
PREC = A
LWAVE = F
LCHARG = F
NCORE = 4
ISMEAR = 0
SIGMA = 0.01
NSW = 0
IBRION = -1
NELMIN = 6
NELM = 400
EDIFF = 1E-8
ALGO = VeryFast
!
	echo -e "102\n2\n$i\n"| vaspkit   #1:Monkhorst Pack grid 2:Gamma center
	mpirun -bootstrap lsf /gpfs/software/vasp/vasp.5.3-20181107 > result.log
	E=`grep "energy  without" OUTCAR|tail -1|awk '{print $7}'`
	T=`grep "Total CPU time" OUTCAR|awk '{print $6}'`
	echo $i $E $T >> ../k-test-result.txt
	cd ..
done
cd ..

cd encut-test
for encut in $ENCUT0 $(echo "$ENCUT0+100"|bc) $(echo "$ENCUT0+200"|bc) $(echo "$ENCUT0+300"|bc) 
do
	mkdir $encut
	cp ../POTCAR ./$encut/
	cp ../POSCAR ./$encut/
	cd $encut
	cat >./INCAR <<!
SYSTEM = AUTO TEST K POINTS
ISTART = 0
ICHARG = 2
ENCUT = $encut
LREAL = A
PREC = A
LWAVE = F
LCHARG = F
NCORE = 4
ISMEAR = 0
SIGMA = 0.01
NSW = 0
IBRION = -1
NELMIN = 6
NELM = 400
EDIFF = 1E-8
ALGO = VeryFast
!
	echo -e "102\n2\n0.03\n"| vaspkit   #1:Monkhorst Pack grid 2:Gamma center
	mpirun -bootstrap lsf /gpfs/software/vasp/vasp.5.3-20181107 > result.log
        E=`grep "energy  without" OUTCAR|tail -1|awk '{print $7}'`
        T=`grep "Total CPU time" OUTCAR|awk '{print $6}'`
        echo $encut $E $T >> ../encut-test-result.txt
	cd ..
done
cd ..