.. index:: VASP
.. _VASP:

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:

.. code-block:: bash

    $ module load vasp/5.4.4

Documentation is available on the `VASP website <https://www.vasp.at>`_.  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
------

https://www.vasp.at

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:

.. code-block:: bash

    $ 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).