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.
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.
Installation instructions (including an ASE python interface) can be found here:
https://github.com/vossjo/ase-espresso/wiki
In addition to building libbeef
, a patch file must now be applied to the appropriate unmodified version of the VASP source code. The patch files can be downloaded from here:
VASP Version |
Patch File |
---|---|
5.3 |
Apply the patch within the VASP directory containing the fortran files by executing a command like:
patch -p1 < vasp.5.3.beef.diff |
Then add the following to your Makefile
line where the LIB
variable is defined:
-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.