<div dir="ltr"><div><div><div><div><div><div><div><div>Hi oleg<br><br></div> I solved the problem. I am first time using this. Thats why I wanted some help. correct me if I am wrong. According to me the reason of the errors are following :<br>
<br></div>(1) There was NaN . This was my mistake. I have not given the k-path. I donot think it is related to any bug. I have given k-mesh. Now Nan is not coming.<br><br></div>(2) when some body is doing init_w2w, "*.win" file is automatically created. In the *.win file it is selecting hr_plot=true. which should be commented out initially.<br>
<br></div>(3)In UG, in the init_w2w section (quick start), it is written after write_win, run wannier90.x. with this you one cannot create *.nnkp file which is the aim of the this preliminary run. One should run wannier90.x --pp (subdir). then it will create the *.nnkp file.<br>
<br></div>(4) In the Ug, it is written w2w caes. It should be subdir. Because we are doing prepare_w2w caes subdir.<br><br></div>(5) To get the hr_dat file, you at last uncomment the hr_plot=true and make one final run with all the necessary file.<br>
</div> wannier90.x subdir<br><br><br><br></div>Still I have some doubt about the k-point. I am trying this. But with 2 2 2 k-point I am able to generate the hr_dat file.<br><div><div><div><div><div><div><br><br><div>
Regards<br></div><div>wasim<br></div><div><br><br><br><br><br><br></div></div></div></div></div></div></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Wed, Jun 12, 2013 at 10:34 PM, wasim raja Mondal <span dir="ltr"><<a href="mailto:wasimr.mondal@gmail.com" target="_blank">wasimr.mondal@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>Hi oleg<br></div> Thanks.<br></div><div class="HOEnZb"><div class="h5"><div class="gmail_extra"><br>
<br><div class="gmail_quote">On Wed, Jun 12, 2013 at 9:35 PM, 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 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, whereas the numbers are definitely in [Bohr].<br>
<br>
Latter (begin atoms_cart), the atomic positions appear in [A].<br>
<br>
<br>
Thank you<span><font color="#888888"><br>
Oleg<br>
</font></span><br>
P.S. I am particularly interested in wien2wannier because it works with BerryPI for polarization calculation. We did not have a problem with BaTiO3 and other perovskite structures. However, I should admit that we stop at w2w and do not proceed with wannier90.<div>
<div><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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