[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 http://zeus.theochem.tuwien.ac.at/mailman/listin

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 struct

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