VASP收敛性测试脚本

测试ENCUT,

#!/bin/sh
#$ -S /bin/sh
#$ -N test
#$ -j y
#$ -o ./
#$ -e ./
#$ -cwd
#$ -pe mpi 8
#$ -q vasp2013.q

source ~/.bashrc

export MKL_NUM_THREADS=1
export OMP_NUM_THREADS=1

vasp='/usr/local/mpich2_1.5.i13/bin/mpiexec -launcher rsh -n '$NSLOTS' -f '$TMPDIR'/machines /usr/local/vasp5.4.1_intel2013/vasp.5.4.1/bin/vasp_std'

echo ''>result
for i in 100 200
do
cat > INCAR <<!
System = fcc Si
ISTART = 0 ; ICHARG=2
ENCUT = $i
ISMEAR = 0; SIGMA = 0.1;
!
$vasp > log
E=$(grep "energy without entropy" OUTCAR | tail -1 | awk '{printf "%12.8f \n", $4}')
echo $i ' eV ' $E ' eV ' >> result
mkdir $i
cp INCAR CONTCAR OUTCAR $i
done

测试KPOINTS,

#!/bin/sh
#$ -S /bin/sh
#$ -N test
#$ -j y
#$ -o ./
#$ -e ./
#$ -cwd
#$ -pe mpi 8
#$ -q vasp2013.q

source ~/.bashrc

export MKL_NUM_THREADS=1
export OMP_NUM_THREADS=1

vasp='/usr/local/mpich2_1.5.i13/bin/mpiexec -launcher rsh -n '$NSLOTS' -f '$TMPDIR'/machines /usr/local/vasp5.4.1_intel2013/vasp.5.4.1/bin/vasp_std'

echo ''>result
for i in 1 2
do
cat > KPOINTS <<!
mesh auto
0
G
$i $i $i
0 0 0
!
$vasp > log
E=$(grep "energy without entropy" OUTCAR | tail -1 | awk '{printf "%12.8f \n", $4}')
echo $i ' k ' $E ' eV ' >> result
mkdir $i
cp KPOINTS CONTCAR OUTCAR $i
done