[Wien] Query regarding structure optimization

shamik chakrabarti shamik15041981 at gmail.com
Sun Jun 21 09:01:42 CEST 2020


Dear Wien2k users,

       I have two queries;

(1) Should we have to do force minimization *simultaneously* for each step
(a) V optimization, (b) c/a optimization, (c) b/a  optimization for a
orthorhombic crystal?

(2) After a, b, c optimization should we have to do force minimization
again? (I think yes!)

with regards,

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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