Releases: MDIL-SNU/AMP2
Releases · MDIL-SNU/AMP2
update of default pseudopotentials
- Default pseudopotentail of K, Ca and Cs is K_sv, Ca_sv and Cs_sv_GW respectively. They show better convergence in electronic step.
- Pr~Lu now uses trivalent pseudopotential which shows more accurate result. If valency is bigger than 3, please use pseudopotential without appendix.
Better algorithm for magnetism
- Applying ALGO=All in kp & cutoff test. Bad electronic convergence alleviated.
- Applying modified Ising model.
- CIF parsing rule is changed to accommodate various formats.