Re: [Wien] Volume optimization to monoclinic structure

I haven't really used parabolfit_lapw, but I believe you can use it for that. However, you may want to use the improved WIEN2k 17.1 parabolfit_lapw script: [1] https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16799.html [2] https://www.mail-archive.com/wien@zeus.theochem.tuwi

[Wien] Volume optimization to monoclinic structure

Hi I'm trying to do volume optimization to monoclinic structure via option 7 ((4x4x4x4)=256; before that I did Volume optimization using constant c/b/a, while also checking few unique angles). I got case*.SCF, case*.strcu and case*.sum files, while *=1 to 256. It is not clear how to check the resul