VASP Convergence

#!/bin/sh

#SBATCH --job-name=test              # Job name

#SBATCH --ntasks=16                  # Number of MPI ranks

#SBATCH --cpus-per-task=1            # Number of cores per MPI rank

#SBATCH --distribution=cyclic:cyclic # Distribute tasks cyclically on nodes

#SBATCH --mem-per-cpu=3000mb          # Memory per processor

#SBATCH --time=96:00:00              # Time limit hrs:min:sec

#SBATCH --output=test.out     # Standard output and error log

pwd; hostname; date

module load intel/2017  openmpi/1.10.2

module load vasp/5.4.4

VASP=vasp_std

for i in 250 300 350 400 450 500 550 600

do

mkdir $i

cd $i

cp ../POSCAR .

cp ../KPOINTS .

cp ../POTCAR .

cat>INCAR<<!

ALGO = Normal

EDIFF = 0.0001

ENCUT = $i

IBRION = 2

ICHARG = 2

ISIF = 3

ISMEAR = -5

ISPIN = 1

LORBIT = 11

LREAL = False

LWAVE = False

NELM = 100

NSW = 99

PREC = Accurate

SIGMA = 0.05

!

srun --mpi=pmi2 $VASP > vasp.log 2>&1

E=`grep "TOTEN" OUTCAR | tail -1 | awk '{printf "%12.6f \n", $5 }'`

echo $i $E >> ../comment 

cd ../

done