[Wien] Volume optimization to monoclinic structure

Victor Zenou zanov at post.bgu.ac.il
Sun May 6 15:16:00 CEST 2018


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
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