Vasp

General
Vasp is a package for performing ab initio quantum mechanical molecular dynamics (MD) using pseudopotentials and a plane wave basis set. he interaction between ions and electrons is described using ultrasoft Vanderbilt pseudopotentials (US-PP) or the projector augmented wave method (PAW). See the official homepage for details.

Policy
The Vasp program is not distributed via site licences. If the NSC user has a personal license for usage of Vasp at his/her home institute, NSC can offer access to our pre-installed binaries. The license fee for an academic research group is currently in the order of 30 kSEK, and it includes a time-unlimited license that in most cases gives access to future upgrades. Published work should acknowledge the Vasp program (see below). Reprints of published work using Vasp should be sent to

Prof. J. Hafner
Institute für Materialphysik, Universität Wien
Sensengasse 8/12
A-1090 Wien, Austria

Program citation
The calculations have been performed using the ab initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation program) developed at the Institute für Materialphysik of the Universität Wien [1-3]. When appropriate, the use of the data base on ultra-soft pseudopotantials should be acknowledged and reference made to Refs. [4-5].

1. G. Kresse and J. Hafner, Phys. Rev. B 47 , 558 (1993); ibid. 49 , 14251 (1994).
2. G. Kresse and J. Furthmüller, Comput. Mat. Sci. 6 , 15 (1996).
3. G. Kresse and J. Furthmüller, Phys. Rev. B 54 , 11169 (1996).
4. G. Kresse and J. Hafner, J. Phys.: Condens. Matt. 6 , 8245 (1994).
5. G. Kresse and D. Joubert, Phys. Rev. B 59 , 1758 (1999).

Manual
A manual is available on the official homepage .

Essentials
A Vasp calculation requires several input files out of which the most important are:

• INCAR: the central input file of VASP.
• POTCAR: the pseudopotential for each atomic species.
• POSCAR: the lattice geometry and the ionic positions, optionally also starting velocities and predictor-corrector coordinates for a MD-run.
• KPOINTS: the k-point coordinates and weights or the mesh size for creating the k-point grid.

Note:

• Vasp parallelizes and distributes data over bands and plane wave coefficients. The settings of NPAR, NSIM, and LPLANE in the input file affects the parallelization scheme in the calculation. Recommendations are given on the Vasp homepage .

The Vasp script
NSC has developed a script to make it easier to run the Vasp program. The location of the script varies on the different computers, but, when available, you will find its location in the submit scripts given below for the respective computers. The vasp script will take care of I/O-file handling and execution of the Vasp program. There exist default selections of input and output files but both selections can be modified by the user with script options "-f" and "-F", respectively. The selected output files are returned after program completion in a gzipped archive file named "jobname.tgz".

A short description of the vasp script is available with the -h option:

[panor@mycomputer]$ ./vasp -h
usage:      vasp [-d] [-D] [-f string] [-F string] [-h] [-o file] [-t di
rectory] [-v vaspexe] [-V] [-w directory] [-z] jobname
options:
 -d          delete job scratch directory before calculation starts
 -D          do not delete job scratch directory after calculation stops
 -f string   list of comma-separated input files file1,file2,...
             default: INCAR,KPOINTS,POTCAR,POSCAR
 -F string   list of comma-separated output files file1,file2,...
             default: OSZICAR,CONTCAR,OUTCAR,DOSCAR
 -h          print this information and exit
 -o file     redirect output summary OSZICAR from SCRATCH to this file i
n WRKDIR
 -t dir      change SCRATCH to directory dir
             default: /disk/local/22756
 -v vaspexe  run with alternative Vasp executable
 -V          print script version and exit
 -w dir      change WRKDIR to directory dir
             default: /software/apps/vasp/4.6.31/bin
 -z          use the noncollinear version of the program
             default: use collinear version compiled with NGZhalf
[panor@mycomputer]$

• Neolith
• Monolith
• Mozart
• SweGrid
• Green

Vasp on Neolith
To run Vasp on Neolith with use of 2 nodes and total of 16 cores for 1 hour, submit the shell script below to the queue (the submit command is: sbatch scriptname). The input files xxxx.INCAR, xxxx.POTCAR, xxxx.POSCAR, and xxxx.KPOITNS are assumed to be located in the submit directory (where xxxx is a prefix string for this particular job). Input files are copied to the /disk/local directory of each node (slaves need to be able to read the input files as well) in order not to slow down the network file system (NFS). A selection of output files are copied from the scratch directory to the submit directory after program completion; other files are removed after the job has finished. See one of the output files for this calculation [OUTCAR].

#!/bin/bash
#SBATCH -N 2
#SBATCH -t 1:00:00
#SBATCH -J vasptest

/software/apps/vasp/bin/vasp xxxx

#
# End of script
#

Vasp on Monolith
To run Vasp on Monolith with use of 2 nodes and 4 processors for 1 hour, submit the shell script below to the queue (the submit command is: qsub scriptname). The input files xxxx.INCAR, xxxx.POTCAR, xxxx.POSCAR, and xxxx.KPOITNS are assumed to be located in the submit directory (where xxxx is a prefix string for this particular job). Input files are copied to the /disk/local directory of each node (slaves need to be able to read the input files as well) in order not to slow down the network file system (NFS). Output files that are to be kept must be specified in the script file; other files are removed after the job has finished. See one of the output files for this calculation [OUTCAR].

#!/bin/bash
#PBS -l walltime=1:00:00
#PBS -l nodes=2:ppn=2

job=xxxx
TMPDIR=/disk/local

MPIRUN=/usr/local/bin/mpprun
VASP=/usr/local/chem/vasp/VASP-4.6/src/vasp.4.6/vasp
MPIVASP=/usr/local/chem/vasp/VASP-4.6/src/vasp.4.6/mpi_vasp
NProc=`wc -l < $PBS_NODEFILE`
NodeList=`cat $PBS_NODEFILE | sort -u | tr -s "\n" "," | sed "s/,$//"`

cd $TMPDIR
for infile in INCAR POTCAR POSCAR KPOINTS
do
  pdcp -w $NodeList $PBS_O_WORKDIR/$job.$infile $TMPDIR/$infile
done
if [ $NProc -eq 1 ]; then
  $VASP
else
  $MPIRUN $MPIVASP
fi
for outfile in OSZICAR EIGENVAL DOSCAR OUTCAR
do
  cp $TMPDIR/$outfile $PBS_O_WORKDIR/$job.$outfile 
done
#
# End of script
#

Note:

• If your job exceeds the time limit specification, the last lines of the shell script will not be executed and you will loose your output files. This can be circumvented by use of the stage-out process. For further details see the Monolith user guide. [here]

Vasp on Mozart
To set the shell environment so that Vasp can be executed on Mozart, you need to add the Vasp module. Therefore, before the first use of Vasp, type

echo "vasp" >> $HOME/.modules

To run Vasp on Mozart with use of 4 processors for 1 hour, submit the shell script below to the queue (the submit command is: qsub scriptname). The input files xxxx.INCAR, xxxx.POTCAR, xxxx.POSCAR, and xxxx.KPOITNS are assumed to be located in the submit directory (where xxxx is a prefix string for this particular job). Input files are copied to a process unique directory under /scratch/$USER (see comment in batch script). Output files that are to be kept must be specified in the script file; other files are removed after the job has finished. See one of the output files for this calculation [OUTCAR].

#!/bin/bash
#PBS -l walltime=1:00:00
#PBS -l nodes=1:ppn=4

NProc=`wc -l < $PBS_NODEFILE`

job=xxxx

# Run Vasp under a PID unique directory, TMPDIR is set by the Vasp module.
mkdir $TMPDIR/$$
cd $TMPDIR/$$

for infile in INCAR POTCAR POSCAR KPOINTS
do
  cp $PBS_O_WORKDIR/$job.$infile $infile
done
if [ $NProc -eq 1 ]; then
  $VASP_EXEDIR/vasp
else
  mpirun -np $NProc $VASP_EXEDIR/mpi_vasp
fi
for outfile in OSZICAR EIGENVAL DOSCAR OUTCAR
do
  cp $outfile $PBS_O_WORKDIR/$outfile.$$ 
done

# Remove scratch direcory
rm -r $TMPDIR/$$

#
# End of script
#

Note:

• Vasp offers parallization over bands and plane wave coefficients, see [here]. On Mozart we recommend the use of LPLANE=.TRUE.and NPAR equal to 1 when running on less or equal to 8 CPUs. Set NPAR equal to 2 when running on an even number of CPUs between 10 and 16, and 3 for up 24 CPUs, etc.
• Certain calculations can be performed with a reduced charge density as specified with compilation options NGZhalf and NGXhalf. This results in a more efficient code, see [here]. If you wish to run codes that are compiled with these settings, please change names on executables from "vasp" to "vasp_ngx" and "mpi_vasp" to "mpi_vasp_ngz" in the above run script.

Vasp on SweGrid
To run Vasp on SweGrid with use of 2 processors for 10 minutes, submit the xRSL script below (the submit command is: ngsub -f scriptname). The input files xxxx.INCAR, xxxx.POTCAR, xxxx.POSCAR, and xxxx.KPOITNS are assumed to be located in the submit directory (where xxxx is a prefix string for this particular job), and the output files xxxx.OSZICAR and xxxx.tgz are stored on the SweGrid resource after the calculation has finished. The xxxx.tgz output file is an gzipped archive file containing additional output and restart files (which files that are included in the archive can be specified as an option to the vasp script). The result files can be retrieved from the SweGrid resource in different ways. In this example, the output files (in addition to log-files) are fetched with the command: ngget jobname.

&(jobname="job_xxxx")
 (count=2)
 (cputime="10 minutes")
 (executable="/usr/bin/time")
 (arguments="vasp" "xxxx")
 (inputfiles=("xxxx.INCAR" "")("xxxx.KPOINTS" "")("xxxx.POSCAR" "")("xxx
x.POTCAR" ""))
 (outputfiles=("xxxx.OSZICAR" "")("xxxx.tgz" ""))
 (runtimeenvironment="APPS/CHEM/VASP-4.6-1.0")
 (stdout="stdout")
 (stderr="stderr")
 (gmlog="gmlog")

Note:

• Before submission can be done, you must acquire a valid token or proxy for SweGrid (the command to use is grid-proxy-init) [details].
• The result files are kept on the SweGrid resource only for limited time only. Remember to retrieve result files [details].
• If you have access to a Swegrid storage resource (a grid-ftp server) you may transfer input/output files to this resource before/after the calculation has completed. You typically need to contact the system administrator to grant you access before using an existing grid-ftp server (it is not enough to have regular login access). The xRSL file below provides an example in which the output file xxxx_yyyy.out is transferred to a user directory on the computer green.nsc.liu.se:

  &(jobname="job_xxxx")
   (count=2)
   (cputime="10 minutes")
   (executable="/usr/bin/time")
   (arguments="vasp" "xxxx")
   (inputfiles=("xxxx.INCAR" "")("xxxx.KPOINTS" "")("xxxx.POSCAR" "")("xxx
  x.POTCAR" ""))
   (outputfiles=("xxxx.tgz" "gsiftp://green.nsc.liu.se/home/panor/xxxx.tgz
  "))
   (runtimeenvironment="APPS/CHEM/VASP-4.6-1.0")
   (stdout="stdout")
   (stderr="stderr")
   (gmlog="gmlog")
  

Vasp on Green
To run Vasp on Green with use of 2 processors for 1 hour, submit the shell script below to the queue (the submit command is: qsub scriptname). The input files xxxx.INCAR, xxxx.POTCAR, xxxx.POSCAR, and xxxx.KPOITNS are assumed to be located in the submit directory (where xxxx is a prefix string, or job name, for this particular job). See one of the output files for this calculation [OUTCAR].

#!/bin/bash
#PBS -l walltime=1:00:00
#PBS -l nodes=2

/usr/local/chem/vasp/bin/vasp -o oszicar Mercury

#
# End of script
#