Espresso with BEEF
Johannes Voss has created a version of Quantum Espresso that includes the BEEF functional. Installation instructions can be found here:
https://github.com/vossjo/ase-espresso/wiki
libbeef Library
Version |
Source Code |
Precompiled Linux 64-bit binary |
---|---|---|
0.1.1 |
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.
VASP Patches
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:
VASP Version |
Patch File |
---|---|
5.0.3 |
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.