Paper - Githubissues

irreducible-representations / irrep

GNU General Public License v3.0

62 stars 31 forks source link

Closed MIraola closed 4 years ago

MIraola commented 4 years ago

3 modifications:

__kpoint.py: substitute hartree_eV -> Hartree_eV
__spacegroup.py: comparison of sym. operations in 2 steps, first rotational parts, then translational.
examples: added outputs of CuBi2O4 (WFK files were too heavy).