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Dear <span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">Kyohoon,</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">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. </span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">After
initialization I run:</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">x
lapw1 -c -up (my system doesn't have inversion symmetry)</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">x
lapw1 -c -dn</span></div>
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</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">x
lapwso -up</span></div>
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</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">x
w2w -up -so ---> job crashes here with core dumped error</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">x
w2w -dn -so</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">x
wannier90 -so</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">I
have used this procedure for several other calculation with different systems</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important">and
it worked. But for some reason, for this system it is works only up to lapwso.</span></div>
<div style=""><font color="#201f1e"><span style="font-size: 15px;">I will check if they problem goes away with smaller k-mesh.</span></font></div>
<div style=""><font color="#201f1e"><span style="font-size: 15px;"><br>
</span></font></div>
<div style=""><font color="#201f1e"><span style="font-size: 15px;"><br>
</span></font></div>
<div style=""><font color="#201f1e"><span style="font-size: 15px;">Regards,</span></font></div>
<div style=""><font color="#201f1e"><span style="font-size: 15px;">Fhokrul</span></font></div>
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</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"> </span></div>
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</span></div>
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<span style="color: rgb(32, 31, 30); font-family: "Segoe UI", "Segoe UI Web (West European)", "Segoe UI", -apple-system, BlinkMacSystemFont, Roboto, "Helvetica Neue", sans-serif; font-size: 15px; background-color: rgb(255, 255, 255); display: inline !important"> </span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Kyohoon Ahn <butz1004@korea.ac.kr><br>
<b>Sent:</b> Thursday, July 25, 2019 3:53 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit</font>
<div> </div>
</div>
<div>
<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="x_gmail_quote">
<div dir="ltr" class="x_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="x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr">
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Hi Wien2k users and developers,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I encountered couple of problems running w2w with SO for a tetragonal Cd3As2 (with some impurity). I am using Wien2k18.2.</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
x w2w -so -up</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
x w2w -so -dn</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<div>Segmentation fault (core dumped)<br>
</div>
<span>Segmentation fault (core dumped)</span><br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<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>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
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>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span><br>
</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Thanks,</span></div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>Fhokrul</span></div>
</div>
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