Creating the Catalog

The catalog of configurations for each potential was built using enumeration library(enumlib). Unique FCC, BCC, and HCP prototypes were enumerated up to a set number of atoms.

Settting up the enumeration library

Create links to enum.x and makeStr.py in your ~/bin

cd ~/codes
git clone --recursive https://github.com/msg-byu/enumlib.git
cd enumlib/symlib/src 
make F90=gfortran
cd ~/codes/enumlib/src
make F90=gfortran
make enum.x
ln -s enum.x ~/bin
ln -s ~/codes/enumlib/aux_src/makeStr.py ~/bin/

If you think you might contribute, fork the repo and clone into a local branch.

Getting familiar with enum.x

The struct_enum.in file gets passed to enum.x

fcc
bulk
0.50000000     0.50000000      0.0000000  # a1 parent lattice vector
0.50000000      0.0000000     0.50000000  # a2 parent lattice vector
 0.0000000     0.50000000     0.50000000  # a3 parent lattice vector
 3 -nary case
1 # Number of points in the multilattice
0.0000000      0.0000000      0.0000000    0/1/2   # d01 d-vector
1 8 # Starting and ending cell sizes for search
0.10000000E-06 # Epsilon (finite precision parameter)
full # AB != BA

Use makeStr.py to get a MTP.cfg file and a vasp.n file.

#!/bin/bash

module load python

python ~/bin/makeStr.py all -species Hf H -config t -outfile catalog.cfg
#python ~/bin/makeStr.py all -species Hf H # Get vasp.n