Gavin, thanks for your answer Unfortunally I'm using WIEN2k 13.1 version. I can check energy of each case.scf file. Isn't there another smarter way to do that fitting? Thanks, Victor
2018-05-06 16:50 GMT+03:00 Gavin Abo <gs...@crimson.ua.edu>: > 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.tuwien.ac. > at/msg16798.html > > Or instead of trying to get parabolfit_lapw from [1] by doing a copy and > then a paste into a file, there is a WIEN2k 17.1 parabolfit_lapw.patch at: > > https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 > > > On 5/6/2018 7:16 AM, Victor Zenou wrote: > > > 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 results, simply check one by one or use > parabolfit_lapw. > Thanks, Victor > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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