VASP is a program for atomic scale materials modelling, e.g. electronic structure calculations and quantum-mechanical molecular dynamics, from first principles.

User instructions

VASP is available via the modules system for users covered by a license. To add it to your environment run:

$ module load vasp/5.4.4

Documentation is available on the VASP website. Access to VASP is restricted to users with a VASP license.

The ‘standard’ VASP binary is called vasp_std. There is also a gamma-point only version, called vasp_gam, which is faster and requires less memory but can only perform gamma-point calculations, and a non-collinear version called vasp_ncl.

VASP is compiled with support for wannier90.

Ultra-soft pseudopotentials can be found in $VASP_ROOT/potuspp and PAW in $VASP_ROOT/potpaw.



Admin notes

Mike Finnis has a license which covers up to five members of his research group. TSM CDT students are also covered by a license. Access to the vasp binaries is restricted to those covere by a valid license by allowing access only to members of the vasp LDAP group.

In the root directory of the source tree, I did:

$ ml intel mkl fftw openmpi wannier90
$ cp arch/makefile.include.linux_intel makefile.include
$ # edit makefile.include (see below)
$ make

where I ensured variables in makefile.include were set as follows:

FC         = mpif90
FCL        = mpif90 -mkl
BLACS      = -lmkl_blacs_openmpi_lp64
OBJECTS    = fftmpiw.o fftmpi_map.o fftw3d.o fft3dlib.o
INCS       =
LLIBS      = $(SCALAPACK) $(LAPACK) $(BLAS) -lwannier -lfftw3


The binaries are placed in the bin subdirectory; I copied these to the NFs server. I also downloaded the pseudopotential files and placed them in the directory structure described above (which seemed a saner layout than that obtained from the different tarballs that provide all the pseudopotentials).