BEEF Functional Software

libbeef Library

Johannes Voss has ported BEEF (Bayesian Error Estimation Functional) to both Quantum Espresso and VASP. In both cases a small library called libbeef must be built.

The latest development version can be obtained with this command:

svn co svn://suncatls1.slac.stanford.edu/beef/trunk beef

Installation instructions for the different versions are contained in the README file in the above downloadable files.

Espresso with BEEF

Installation instructions (including an ASE python interface) can be found here:

https://github.com/vossjo/ase-espresso/wiki

VASP with BEEF

To use BEEF with VASP, either build libbeef from source or unpack a binary version, as described above.

A patch file must now be applied to the VASP source code. These can be downloaded from here:

Apply the patch within the VASP directory containing the fortran files by executing the command:

patch -p1 < vasp.5.3.beef.diff

Then edit your VASP Makefile to add the following after the LIB variable is defined:

LIB+= -Lpathtobeeflibrary/lib -lbeef

Then build VASP as usual. The following lines should be appended to your .INCAR file to run a BEEF calculation (the last line is optional and triggers the calculation of ensemble energies for error estimation):

GGA = BF
LUSE_VDW = .TRUE.
Zab_VDW = -1.8867
LBEEFENS = .TRUE.

Instructions for doing the error estimations in VASP can be found in the libbeef README file.