Dear wien2wannier users,<div> I met with an error while performing the spin-orbit coupled wien2wannier calculations as shown below:<br><br></div><div><div>asahi01 banou135/banou135wann> w2wsp -so banou135wann</div><div>
++ w2w for spin-orbit calculation ++</div>
<div> ++ Preparing a spin-polarized def file for SO:up ++</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div><div>Image PC Routine Line Source</div><div>
libmkl_mc.so 00002AAAB09B4B70 Unknown Unknown Unknown</div><div>++ w2w done for spin up component ++</div><div> ++ Preparing a spin-polarized def file for SO:dn ++</div><div>forrtl: severe (174): SIGSEGV, segmentation fault occurred</div>
<div>Image PC Routine Line Source</div><div>libmkl_mc.so 00002AAAB09B4B70 Unknown Unknown Unknown</div><div>++ w2w done for spin dn component ++</div><div>
++ add up spin components ++</div><div> case is:banou135wann</div><div>forrtl: severe (24): end-of-file during read, unit 1, file /data1/ghimire123/Calculation_wien2k/perovskites/bnos/WANNIER/banou135/banou135wann/banou135wann.mmnup</div>
<div>Image PC Routine Line Source</div><div>combine_spinfiles 0000000000488B31 Unknown Unknown Unknown</div><div>combine_spinfiles 0000000000487B05 Unknown Unknown Unknown</div>
<div>combine_spinfiles 000000000044321A Unknown Unknown Unknown</div><div>combine_spinfiles 00000000004094D2 Unknown Unknown Unknown</div><div>combine_spinfiles 0000000000408D01 Unknown Unknown Unknown</div>
<div>combine_spinfiles 00000000004222AE Unknown Unknown Unknown</div><div>combine_spinfiles 00000000004058F4 Unknown Unknown Unknown</div><div>combine_spinfiles 0000000000402B1C Unknown Unknown Unknown</div>
<div>libc.so.6 00002AAAAAE52184 Unknown Unknown Unknown</div><div>combine_spinfiles 0000000000402A49 Unknown Unknown Unknown</div><div><br></div>The error file shows:<br>Error in LAPW2DM.<br>
<br>I fail to identify the section where the error comes from.<br>Your guidance to solve this problem will be greatly appreciated.<br>Thanks for your kind cooperation.<br>Best regards<br>Madhav<br><br><br><br><div class="gmail_quote">
On Thu, Jun 13, 2013 at 10:19 PM, SheikhJamil Ahmed <span dir="ltr"><<a href="mailto:sahmed5@lakeheadu.ca" target="_blank">sahmed5@lakeheadu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;display:inline!important;font-weight:normal;float:none;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">Dear Gerhard,</span><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
We have tested BerryPI with Wien2k_12 and wien2wannier 0.92 before where it worked fine. However, we didn't test with wien2wannier 0.96 and Wien2k_12.</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
Sorry for this inconvenience. We will try to fix this issue as soon as possible. Possibly, we will have to release a new version of BerryPI which is compatible with wien2wannier 0.96.</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
Thanks for your interest in BerryPI.</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
Regards</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
<br></div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
Sheikh <br><br><br><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
=======================================</div><div style="text-indent:0px;letter-spacing:normal;font-variant:normal;text-align:start;font-style:normal;font-weight:normal;line-height:normal;color:rgb(34,34,34);text-transform:none;font-size:13px;white-space:normal;font-family:arial,sans-serif;word-spacing:0px">
<div>Sheikh Jamil Ahmed</div><div>B.Sc in Materials and Metallurgical Engineering</div><div>Graduate Research Assistant, Thunder Bay Regional Research Institute</div><div>M.Sc Candidate in Physics(Thesis), Lakehead University</div>
<div>290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada</div><div>Email : <a href="mailto:sahmed5@lakeheadu.ca" style="color:rgb(17,85,204)" target="_blank">sahmed5@lakeheadu.ca</a></div><div> <a href="mailto:sahmed5@lakeheadu.ca" style="color:rgb(17,85,204)" target="_blank"><br>
</a></div><div> </div></div><br></div><div><div><br><br><div class="gmail_quote">On 13 June 2013 08:50, Oleg Rubel <span dir="ltr"><<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Gerhard,<br>
<br>
thank you very much for mentioning the incompatibility. We just recently installed Wien2k_12. I will make sure that BerryPI is compatible with the latest versions of w2w and Wien2k.<br>
<br>
Best regards<span><font color="#888888"><br>
Oleg</font></span><div><div><br>
<br>
On 13-06-13 3:42 AM, Fecher, Gerhard wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Oleg,<br>
this is concerning your PS.<br>
<br>
Recently I was playing with BerryPI and realizd that not all Versions work together straight forward.<br>
The latest BerryPI Version was not working together with wien2wannier 0.96 and Wien2k_12<br>
<br>
one thing was that one of the routines was looking for case.klist_w90 ut berry PI creates only case.klist.<br>
This can be solved by copying the files or by changing the wien2wannier 0.96 script back to use case.klist.<br>
<br>
After that BerryPI was working together with Wien2k_11, but not with Wien2k_12<br>
<br>
Maybe someone has an idea<br>
<br>
Ciao<br>
Gerhard<br>
<br>
<br>
==============================<u></u>======<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
______________________________<u></u>__________<br>
Von: <a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<u></u>tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at" target="_blank">wien-bounces@zeus.theochem.<u></u>tuwien.ac.at</a>]&quot; im Auftrag von &quot;Oleg Rubel [<a href="mailto:orubel@lakeheadu.ca" target="_blank">orubel@lakeheadu.ca</a>]<br>
Gesendet: Mittwoch, 12. Juni 2013 18:05<br>
An: <a href="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank">wien@zeus.theochem.tuwien.ac.<u></u>at</a><br>
Betreff: Re: [Wien] wien2wannier error<br>
<br>
Dear Elias,<br>
<br>
Thank you for the reply.<br>
<br>
Here is one more guess: mixed units in the provided *win<br>
<br>
The following line (begin unit_cell_cart, ang) suggests [Angstr] units,<br>
whereas the numbers are definitely in [Bohr].<br>
<br>
Latter (begin atoms_cart), the atomic positions appear in [A].<br>
<br>
<br>
Thank you<br>
Oleg<br>
<br>
P.S. I am particularly interested in wien2wannier because it works with<br>
BerryPI for polarization calculation. We did not have a problem with<br>
BaTiO3 and other perovskite structures. However, I should admit that we<br>
stop at w2w and do not proceed with wannier90.<br>
<br>
<br>
On 12/06/2013 11:47 AM, Elias Assmann wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Oleg,<br>
<br>
On 06/12/2013 04:11 PM, Oleg Rubel wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
I am certainly not an expert in w2w, but I noticed some "NaN" in the<br>
kpoint_path. This is usually not a good sign. Is it normal?<br>
</blockquote>
<br>
Good catch, but that cannot explain the error as reported.<br>
<br>
These NaNs are in fact due to a bug in write_win (sorry!). It will be<br>
fixed in the next wien2wannier version, until then it is probably best<br>
to put in the right coordinates by hand.<br>
<br>
In any case, the actual Wannier projection should be independent of<br>
these NaNs. I expect them to show up only in the band structure<br>
(“_band.dat”), but I am not sure exactly how.<br>
<br>
Elias<br>
<br>
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</div></div></blockquote></div><br><br clear="all"><br></div></div><span><font color="#888888">-- <br><div>Sheikh Jamil Ahmed</div><div>B.Sc in Materials and Metallurgical Engineering</div><div>Graduate Research Assistant, Thunder Bay Regional Research Institute</div>
<div>M.Sc Student in Physics(Thesis), Lakehead University</div><div>290 Munro St, Thunder Bay, Ontario, P7A 7T1, Canada</div><div>Email : <a href="mailto:sjaonline@gmail.com" target="_blank">sjaonline@gmail.com</a></div>
<div>
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