<div dir="ltr">Dear Fhokrul,<br><br><br>I also usually do some calculations with [run_lapw -so].<br>(i.e., not runsp_lapw)<br><br>So I may be I can share my experiences.<br><br><br>In my case, the procedure is following:<br><br><br>########################################<br>### PART 1. WIEN2K ###<br>########################################<br><br> \cp case.vns case.vnsup<br> \cp case.vns case.vnsdn<br> \cp case.vsp case.vspup<br> \cp case.vsp case.vspdn<br><br> x kgen -fbz (no shift)<br><br> x lapw1 -up (and with the additional options from the dayfile)<br> x lapw1 -dn<br> x lapwso -up<br><br><br>########################################<br>### PART 2. WIEN2WANNIER & WANNIER90 ###<br>########################################<br><br> write_inwf -up<br> write_inwf -dn<br> write_win -up<br><br> write case.fermiup and case.fermidn<br><br> x wannier90 -pp<br> x w2w -so -up<br> x w2w -so -dn<br> wannier90 -so<br><br><br>The above procedure works fine for me.<br>Is there any difference from yours?<br><br><br>Have a nice day.!<br><br>Best regards,<br><br><br>- Kyohoon<br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam <<a href="mailto:fislam@hotmail.com">fislam@hotmail.com</a>>님이 작성:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
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Hi Wien2k users and developers,</div>
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I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 (with some impurity). I am using Wien2k18.2.</div>
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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 </div>
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x w2w -so -up</div>
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x w2w -so -dn</div>
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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 <span style="font-family:Calibri,Helvetica,sans-serif;background-color:rgb(255,255,255);display:inline">the
upw2w.def and dnw2w.def files<span> 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.</span></span></div>
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2. Because of this problem in (1) I rerun the DFT calculations with spin-polarized setting but this time it crashed with the error:</div>
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<div>Segmentation fault (core dumped)<br>
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<span>Segmentation fault (core dumped)</span><br>
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<span>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.</span></div>
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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.</div>
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<span>Thanks,</span></div>
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<span>Fhokrul</span></div>
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