msg-byu / enumlib

Derivative structure enumeration library
MIT License
59 stars 34 forks source link

Fix inconsistent precision in lattice vectors for MTP.cfg #100

Closed braydenbekker closed 3 years ago

braydenbekker commented 4 years ago

The vasp.# POSCAR output and formatting for the ions in the MTP.cfg output use 8 digits of precision. The lattice vectors for the MTP.cfg were set to 6 digits of precision. The lower precision also leads to problems identifying the symmetry of the cell in certain fcc, and bcc cases.