VASP¶
Description¶
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.
Source¶
License¶
Proprietary.
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
and added -DVASP2WANNIER90 to CPP_OPTIONS.
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).