这是我用来测试晶格常数的脚本,最后提取总能E和晶格常数a,并写出来:
#!/bin/sh
#SBATCH -x xx
#SBATCH -x xx
..............
for i in 0.99 1.00 1.01
do
cat > POSCAR <<!
SYSTEM NAME
$i
2.0000000000 0.0000000000 0.0000000000
0.0000000000 2.0000000000 0.0000000000
0.0000000000 0.0000000000 2.0000000000
.............(POSCAR 文件)
!
mkdir $i
cd $i
cp ../INCAR .
cp ../KPOINTS .
cp ../POSCAR .
cp ../POTCAR .
echo "a= $i Angstrom"; mpprun vasp (超算并行vasp执行命令)
E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n" , $5}'`
echo $i $E >>../energy
cd ..
done,