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.
Version | Source Code | Precompiled Linux 64-bit binary |
|---|---|---|
0.1.1 |
The latest development version can be obtained with this command:
| Code Block |
|---|
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
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:
| Code Block |
|---|
patch -p1 < vasp.5.3.beef.diff |
Then add the following to your Makefile line where the LIB variable is defined:
| Code Block |
|---|
-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):
| Code Block |
|---|
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.