search

RMGDFT / rmgdft

RMG is an Open Source code for electronic structure calculations and modeling of materials and molecules. It is based on density functional theory and uses a real space basis and pseudopotentials.
GNU General Public License v2.0
47 stars 11 forks source link

spglib does not work correctly for hexagonal symmetry #2

Closed elbriggs closed 5 years ago

elbriggs commented 5 years ago

This is an issue with the third party symmetry library used by RMG.

prckent commented 5 years ago

Is there a reproducer for this? Do the spglib folks know of the problem?

elbriggs commented 5 years ago

Yes. It was reported some time ago. I just checked and it may be fixed based on this note from version 1.13 which was recently released.

2019-07-02 Atsushi Togo atz.togo@gmail.com

* Version 1.13

* src/spacegroup.c (match_hall_symbol_db_ortho, match_hall_symbol_db_monocli):

Fix Issue#57 of SeekPath: Standardizations of choices of a,b,c axes
for Cmma (67), Ccca(68), Ibca(73), Imma(74) were fixed. For
monoclinic systems, lengths of non-unique axes are now checked by a
exhaustive way.

* src/kpoint.c (check_mesh_symmetry):

Issue#79: Treatment of ir-kpoint search for special cases with three fold
rotation (e.g., hexagonal or primitive FCC).
WenchangLu commented 5 years ago

symmetry and kpoint problem for hexagonal case is solved in the recent commit. Now hexagonal lattice should work with any symmetry. Testings with graphite and two Mg atoms cell agree well with QE calculations.