Dear Fhokrul,
I also usually do some calculations with [run_lapw -so]. (i.e., not runsp_lapw) So I may be I can share my experiences. In my case, the procedure is following: ######################################## ### PART 1. WIEN2K ### ######################################## \cp case.vns case.vnsup \cp case.vns case.vnsdn \cp case.vsp case.vspup \cp case.vsp case.vspdn x kgen -fbz (no shift) x lapw1 -up (and with the additional options from the dayfile) x lapw1 -dn x lapwso -up ######################################## ### PART 2. WIEN2WANNIER & WANNIER90 ### ######################################## write_inwf -up write_inwf -dn write_win -up write case.fermiup and case.fermidn x wannier90 -pp x w2w -so -up x w2w -so -dn wannier90 -so The above procedure works fine for me. Is there any difference from yours? Have a nice day.! Best regards, - Kyohoon 2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam <fis...@hotmail.com>님이 작성: > Hi Wien2k users and developers, > > I encountered couple of problems running w2w with SO for a tetragonal > Cd3As2 (with some impurity). I am using Wien2k18.2. > > 1. This is a non-magnetic system so I did run spin unpolarized > calculations (x lapw1, x lapwso) following a note by Elias Assmann but it > crashes when starts > > x w2w -so -up > x w2w -so -dn > > It asks for spin-polarized files vspup and vspdn files etc. I have done > several non-magnetic calculations with exactly the same approach but I > didn't have any problem before. But for some reason, in this case the > upw2w.def and dnw2w.def files are just like the way it creates def files > for spin-polarized calculations. I tried copying .vsp file to vspup and > vspdn, and also other files to corresponding spin-polarized extension but > it didn't work. > > 2. Because of this problem in (1) I rerun the DFT calculations with > spin-polarized setting but this time it crashed with the error: > > Segmentation fault (core dumped) > Segmentation fault (core dumped) > > There are some segmentation fault in 'w2w -so' reported in mailing list in > 2016 but I understood the issue is resolved for later version of w2w. So I > am not sure why I am getting the error. There is no other error message. > > Note that the bandstructure calculation works fine for this system, so the > problem is something to do with w2w. I am wondering if anyone has > encountered similar problem or has any suggestion on how to fix it. > > > Thanks, > Fhokrul > _______________________________________________ > 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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