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Dear Kyohoon,</div>
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<br>
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Thank you for your time to help me fix the problem. I started from the scratch and used joinvec to create single file vector and energy files as you suggested but u<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">nfortunately,
it is still giving me the same error "Segmentation fault (core dumped)".<span> I noticed that the case.eigup/dn files, which is created during the 'x w2w' from case.enegysoup/dn files have some problem. I tried different k-mesh and each case the eigenvalues
at the last k-point of the case.klist file is incomplete. I checked the case.energysoup/dn files but there is nothing wrong in those files. </span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span><br>
</span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span>I checked in google that core dumped problem is associated with program trying to access memory that is not there. But I am not
sure why the problem appears only in this particular case. </span></span></div>
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<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span><br>
</span></span></div>
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<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span><br>
</span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span>Regards,</span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important"><span>Fhokrul</span></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> Friday, July 26, 2019 7:05 AM<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>
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<div>Dear Fhokrul,</div>
<div><br>
</div>
<div><br>
</div>
Thank you for your kind response :)<br>
<br>
Then,,, Shall we try to use "x joinvec" ..?<br>
<br>
<br>
<br>
In my case, the following procedure works fine for me. (without inversion case)<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 -c -p<br>
x lapw1 -dn -c -p<br>
x lapwso -up -c -p<br>
<br>
x joinvec -up -so<br>
x joinvec -dn -so<br>
<br>
# Now we can delete the useless vector files:<br>
# rm *.vectorup* -f<br>
# rm *.vectordn* -f<br>
# rm *.vectorsoup_* -f<br>
# rm *.vectorsodn_* -f<br>
<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 -up -c -so (Please note that, here should be no "-p" with joinvec)<br>
x w2w -dn -c -so<br>
x wannier90 -so<br>
<br>
<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 26일 (금) 오전 1:10, 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">
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Hi <span style="color:rgb(32,31,30); font-family:Calibri,Helvetica,sans-serif; font-size:15px; background-color:rgb(255,255,255); display:inline">Kyohoon,</span></div>
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<br>
</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
1) I think -c switch is default for spin-orbit calculation but I tried both with/without -c. Doesn't make any difference. </div>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
2) No, there is no case.in1 file, onle case.in1c</div>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
3) I did rerun calculation the same way you did but it still doesn't create case.amn* or case.mmn* files (these files are empty). It creates the error file upw2w.error file right away with single message: "Error in W2W". Again -c switch doesn't make any difference.</div>
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<br>
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<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
By the way, these are parallel calculation so I have -p switch in all steps of the calculation.</div>
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<br>
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Thanks,</div>
<div style="font-family:Calibri,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Fhokrul</div>
<div id="x_gmail-m_1861559630123072934appendonsend"></div>
<hr style="display:inline-block; width:98%">
<div id="x_gmail-m_1861559630123072934divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>>
on behalf of Kyohoon Ahn <<a href="mailto:butz1004@korea.ac.kr" target="_blank">butz1004@korea.ac.kr</a>><br>
<b>Sent:</b> Thursday, July 25, 2019 8:12 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><br>
<b>Subject:</b> Re: [Wien] Segmentation fault (core dumped) error in w2w with spin-orbit</font>
<div> </div>
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<div>Dear Fhokrul,</div>
<div><br>
</div>
<div>Your procedure looks fine.<br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Here I have some questions:</div>
<div><br>
</div>
<div>(1) Is there no [-c] in your lapwso ..?</div>
<div><br>
</div>
<div>(2) Are there both of [in1] and [in1c] in your directory?</div>
<div>If yes, could you delete the [in1], before the [lapw1~lapwso] ?</div>
<div><br>
</div>
<div>(3) Could you try to do [x wannier90 -pp], just before [x w2w] ?</div>
<div>And could you try to use [x w2w -up -c -so], instead of [x w2w -up -so] ?</div>
<div>(<<< I think they are the same,,, but just for checking ...)</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>Best regards,</div>
<div><br>
</div>
<div>- Kyohoon</div>
</div>
<br>
<div class="x_gmail-m_1861559630123072934x_gmail_quote">
<div dir="ltr" class="x_gmail-m_1861559630123072934x_gmail_attr">2019년 7월 25일 (목) 오후 6:49, Md. Fhokrul Islam <<a href="mailto:fislam@hotmail.com" target="_blank">fislam@hotmail.com</a>>님이 작성:<br>
</div>
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Dear <span style="color:rgb(32,31,30); font-size:15px; background-color:rgb(255,255,255); display:inline">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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">After initialization I run:</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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">x lapw1 -c -up (my system doesn't have inversion symmetry)</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-size:15px; background-color:rgb(255,255,255); display:inline">x lapw1 -c -dn</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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">x lapwso -up</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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">x w2w -up -so ---> job crashes here with core dumped error</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-size:15px; background-color:rgb(255,255,255); display:inline">x w2w -dn -so</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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">x wannier90 -so</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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline">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-size:15px; background-color:rgb(255,255,255); display:inline">and it worked. But for some reason, for this system it is works only up to lapwso.</span></div>
<div><font color="#201f1e"><span style="font-size:15px">I will check if they problem goes away with smaller k-mesh.</span></font></div>
<div><font color="#201f1e"><span style="font-size:15px"><br>
</span></font></div>
<div><font color="#201f1e"><span style="font-size:15px"><br>
</span></font></div>
<div><font color="#201f1e"><span style="font-size:15px">Regards,</span></font></div>
<div><font color="#201f1e"><span style="font-size:15px">Fhokrul</span></font></div>
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<span style="color:rgb(32,31,30); font-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline"> </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-size:15px; background-color:rgb(255,255,255); display:inline"><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-size:15px; background-color:rgb(255,255,255); display:inline"> </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-size:15px; background-color:rgb(255,255,255); display:inline"><br>
</span></div>
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<span style="color:rgb(32,31,30); font-size:15px; background-color:rgb(255,255,255); display:inline"><br>
</span></div>
<div id="x_gmail-m_1861559630123072934x_gmail-m_5303673445259456914appendonsend">
</div>
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<div id="x_gmail-m_1861559630123072934x_gmail-m_5303673445259456914divRplyFwdMsg" dir="ltr">
<font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.tuwien.ac.at</a>> on behalf of Kyohoon Ahn <<a href="mailto:butz1004@korea.ac.kr" target="_blank">butz1004@korea.ac.kr</a>><br>
<b>Sent:</b> Thursday, July 25, 2019 3:53 PM<br>
<b>To:</b> A Mailing list for WIEN2k users <<a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.at</a>><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-m_1861559630123072934x_gmail-m_5303673445259456914x_gmail_quote">
<div dir="ltr" class="x_gmail-m_1861559630123072934x_gmail-m_5303673445259456914x_gmail_attr">
2019년 7월 23일 (화) 오후 3:04, Md. Fhokrul Islam <<a href="mailto:fislam@hotmail.com" target="_blank">fislam@hotmail.com</a>>님이 작성:<br>
</div>
<blockquote class="x_gmail-m_1861559630123072934x_gmail-m_5303673445259456914x_gmail_quote" style="margin:0px 0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
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<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>
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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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