Vasp_scripts
Contents
一些小脚本
1. OSZICAR最后一行信息
$i $ionstep $F $E $mag(如果有)
for i in {1..80}
do
E=`tail -1 OSZICAR-$i`
inf=`echo $E|cut -d " " -f 1,3,5,10`
echo $i $inf >>energy
done
$AveP = \sum$
2.截断能测试
#!/bin/bash -l
# NOTE the -l flag!
#
#SBATCH -J C60H2
# Default in slurm
# Request run time(h)
#SBATCH -t 230:0:0
#
#SBATCH -p new_q -N 1 -n 24
# NOTE Each small node has 12 cores
#
module load vasp/5.4.4-impi-mkl
# add your job logical here!!!
rm summary
for i in {15..70}
do
ET=`expr $i \* 10`
sed -i "3c ENCUT=$ET" INCAR
mpirun -n 12 vasp_std
E=`tail -1 OSZICAR`
inf=`echo $E|cut -d " " -f 1,3,5,10`
echo $i $inf >>summary
mv OSZICAR OSZICAR-$i
mv CONTCAR CONTCAR-$i
rm WAVECAR DOSCAR
done
3.团簇取胞大小测试(三维真空层测试)
for i in {12..22}
do
cat>POSCAR<<!
Al13
1
$i 0 0
0 $i 0
0 0 $i
Al
13
Cartesian
1.695820756 0.952639371 1.856287251
-1.695821014 -0.952639637 -1.856287265
0 0 0
-2.058362865 -1.47868117 0.897650999
2.433507217 -1.13868169 0.102854328
0.493702277 -1.593661486 2.108467032
0.113294345 -2.641320534 -0.489615383
-0.493702239 1.593661679 -2.108467135
-2.433507292 1.13868191 -0.102854299
2.058362974 1.478681067 -0.89765081
-0.113294051 2.641320466 0.489615657
-1.080307483 0.742508125 2.347498631
1.080307559 -0.742508211 -2.347498757
!
mpirun -n 12 vasp_std
E=`tail -1 OSZICAR`
inf=`echo $E|cut -d " " -f 1,3,5,10`
echo $i $inf >>summary
mv OSZICAR OSZICAR-$i
mv CONTCAR CONTCAR-$i
rm WAVECAR DOSCAR
done
!!修改POSCARdier行的a会将原子位置也改变(等比缩放),即便是笛卡尔坐标下。
Author qiusb
LastMod 2018-11-22