[Wien] Geometry minimizer via PORT (min_lapw)

Mohammed Abujafar mabujafar at yahoo.com
Wed Apr 29 20:05:08 CEST 2015


Dear WIEN2k Developers and users,Hi!I am using Geometry minimizer via PORT (min_lapw) for doing supercell calculations.I switched to  PORT in the file case.inM.While the job  is running ,I checked the case.inm and I found  that MSR1a has been inserted automatically in the file case.inm. I have changed it to MSR1.Is that Ok? Is it Ok to use PRATT in the case.inm for PORT minimization method? Thank you very much in advance.With best regardsMohammed
 
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