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
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.
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.