Metis Vasp Example

METIS/VASP/INCAR

+ISTART=0
+ICHARG=2
+
+PREC=Normal
+ENCUT=300
+
+LWAVE=.FALSE.
+LCHARG=.FALSE.
+
+ISPIN=2
+NPAR=2
+MAGMOM=5.0
+ISMEAR=-5
+
+NELMIN=5
+NELM=100
+ALGO=fast
+EDIFF=1.0E-6
+
+#ISIF=0
+#IBRION=1
+#NSW=20

METIS/VASP/KPOINTS

+K-Points
+ 0
+Monkhost Pack
+6 6 6
+0 0 0

METIS/VASP/POSCAR

+bcc                                  
+1.00
+1.419043  1.419043 -1.419043
+-1.419043  1.419043 1.419043
+1.419043  -1.419043 1.419043
+1 
+Direct
+0.000000  0.000000 0.000000

METIS/VASP/vasp_job.pbs

+#!/bin/bash
+#PBS -S /bin/bash
+#PBS -m be
+##PBS -M your_email@ornl.gov #change and uncomment
+#PBS -N sample_job
+#PBS -q batch
+#PBS -l nodes=2
+#PBS -l walltime=00:30:00
+#PBS -A cnms
+#PBS -W group_list=cades-cnms
+
+export OMP_NUM_THREADS=1
+
+cd $PBS_O_WORKDIR
+
+#this can be useful to see from outside shells
+cat $PBS_NODEFILE >pbs_nodefile
+
+
+#VASP runs including significant communication especially for SCALAPACK run
+#slower than they should.  Refrain from using more than ~1 cpu per atom
+#past 64 or 128 cores LSCALAPACK=.FALSE.
+export MODULEPATH=${MODULEPATH}:/sw/user_tools/cades-cnms/modules
+module load vasp/5.4.4_cnms
+
+aprun -j1 -n16 -S4 ${VASP_MPI_FLAGS} $VASP 2>&1 >vasp_out