Dear Kyohoon, Thank you for your reply. Our procedure are almost the same. First I use prepare_w2wdir [dirrecotry name] and then I initialize the calculation with init_w2w -up, so it does all the steps you mentioned both for DFT part and Wannier90.
After initialization I run: x lapw1 -c -up (my system doesn't have inversion symmetry) x lapw1 -c -dn x lapwso -up x w2w -up -so ---> job crashes here with core dumped error x w2w -dn -so x wannier90 -so I have used this procedure for several other calculation with different systems and it worked. But for some reason, for this system it is works only up to lapwso. I will check if they problem goes away with smaller k-mesh. Regards, Fhokrul ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Kyohoon Ahn <butz1...@korea.ac.kr> Sent: Thursday, July 25, 2019 3:53 PM To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit 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<mailto: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<mailto: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
_______________________________________________ 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
