libbeef

libbeef is a package providing the class of BEEF-vdW functionals and Bayesian error estimates to Fortran- or C-based DFT codes.

Basic installation instructions:

./configure CC=icc --prefix=yourbeefpath
make
make install

You can add --enable-optmax to the configure flags, but this may break the code if it is run on older or different CPUs than the library was compiled on.

To link it to the DFT code, add the following to the linker flags: -Lyourbeefpath/lib -lbeef

Error estimates can be calculated using the atomic simulation environment (https://wiki.fysik.dtu.dk) or with the bee utility included in this distribution:

yourbeefpath/bin/bee 1 H2/output.log -2 H/out.log

will e.g. calculate the Bayesian error estimate on the formation of H2 from 2H.

DFT codes with interfaces to libbeef

• All recent versions of VASP (V5.4.x and up) have interfaces to libbeef. Add -Dlibbeef to the preprocessor flags and -Lyourbeefpath/lib -lbeef to the linker library flags to enable libbeef. Instructions on where to define these variables for V6.x.x can be found at this link.
• libbeef is automatically enabled in Quantum ESPRESSO version 6.6. or higher (use input_dft = 'BEEF-vdW'). For usage of libbeef with earlier versions: QE 5.x source code here.