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.
Johannes has also created patch files for various versions of VASP that allow BEEF to be used there. These can be downloaded from here:
VASP Version |
Patch File |
---|---|
5.0.3 |
Within the VASP directory containing the fortran files:
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. |