[Wien] Optimization of orthorhombic and monoclinic structure.

Ramsewak Kashyap kashyaprs89 at gmail.com
Wed Sep 16 08:18:40 CEST 2020


Dear Wien2k team/users,

Which method is best for optimizing orthorhombic structure:
i) option (6) "Vary A,B,C (3-D case)" or
ii) optimization by volume > then> b/a > then > c/a .

and for monoclinic also,  is this method applicable or not? If not
then which one is most appropriate?


With regards,
Ramsewak
Applied Nuclear Physics Division
Saha Institute of Nuclear Physics
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