[Wien] Query regarding structure optimization

shamik chakrabarti Sun, 21 Jun 2020 00:02:48 -0700

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,

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20231.html