[Wien] Optimization of orthorhombic and monoclinic structure.

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

Re: [Wien] Optimization of orthorhombic and monoclinic structure.

Suggested reading: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08820.html https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20406.html On 9/16/2020 12:18 AM, Ramsewak Kashyap wrote: Dear Wien2k team/users, Which method is best for optimizing orthorhombic

Re: [Wien] monoclinic optimization

Most likely the data resulting from parabolfit_lapw has to be analyzed to determine that.  I suggest reading of previous posts about parabolfit_lapw, for example: https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14255.html

[Wien] monoclinic optimization

Dear WIEN2k users, How to find the optimized structure after an optimization using option 7 (a b c and gamma) for monoclinic case? Thank you in advance ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at