<span style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255);display:inline!important;float:none">Dear Gerhard,</span><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
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="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
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="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
Thanks for your interest in BerryPI.</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
Regards</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<br></div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
Sheikh <br><br><br><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
=======================================</div><div style="color:rgb(34,34,34);font-family:arial,sans-serif;font-size:13px;font-style:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line-height:normal;text-align:start;text-indent:0px;text-transform:none;white-space:normal;word-spacing:0px;background-color:rgb(255,255,255)">
<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" target="_blank" style="color:rgb(17,85,204)">sahmed5@lakeheadu.ca</a></div><div> <a href="mailto:sahmed5@lakeheadu.ca" target="_blank" style="color:rgb(17,85,204)"><br>
</a></div><div> </div></div><br></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 class="HOEnZb"><font color="#888888"><br>
Oleg</font></span><div class="HOEnZb"><div class="h5"><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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</blockquote>
</div></div></blockquote></div><br><br clear="all"><br>-- <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>
<a href="mailto:sahmed5@lakeheadu.ca" target="_blank">sahmed5@lakeheadu.ca</a></div><div> <a href="mailto:ahmedsh@tbh.net" target="_blank">ahmedsh@tbh.net</a></div><div>Phone: +1-807-766-3354 (Office)</div>
<div> </div>