Dear Wasim,<br> Thank you so much.<br>It worked perfectly well.<br><br>Best regards.<br>Madhav<br><br><div class="gmail_quote">On Thu, Jun 13, 2013 at 3:36 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><div><div>Hi Madhav<br><br></div>I can generate 64 k-points in klist but in that case *.win file will not be generated because it is telling 10-kpoints for band structure calculation. If band structure k-points are more than 64, I can generate 64 k-point and create win file also. I am talking about SrVO3 example. May be I am wrong, not an expert For generation you can do following thing: <br>
<br></div>In the lower part, put 1 instead of 12 in number of symmetry operation.<br><br></div>Just above 1 you have following in your ksym.<br><div><div class="im"><div><br> -1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br>
1<br><br></div></div><div>Make this as following:<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br><br></div><div>In tha last part<br></div><div>..........................<br>.......................<br>
.......................<br><br></div><div>I think this lines you have deleted. Keep this line as it is.<br><br></div><div>I am also waiting for some expert comment.<br><br></div><div>Regards<span class="HOEnZb"><font color="#888888"><br>
</font></span></div><span class="HOEnZb"><font color="#888888"><div>wasim<br></div><div>
<br></div></font></span></div><div><div class="h5"><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jun 13, 2013 at 11:55 AM, Madhav Ghimire <span dir="ltr"><<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear wasim,<br> Thanks for the immediate response.<br>Keeping your second point in mind, I regenerated the subdirectory with case.ksym. <br>
The structure file generated by wien2k reads 12 symmetry for my studied fcc system as shown below:<br>
ba2naoso6 <br>F 4 25_F<br> RELA<br> 15.660167 15.660167 15.660167 90.000000 90.000000 90.000000<br>ATOM 1: X=0.25000000 Y=0.25000000 Z=0.25000000<br>
MULT= 2 ISPLIT= 2<br> 1: X=0.75000000 Y=0.75000000 Z=0.75000000<br>Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br>
0.0000000 0.0000000 1.0000000<br>ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000<br> MULT= 1 ISPLIT= 2<br>Na NPT= 781 R0=.000100000 RMT= 2.14 Z: 11.00000<br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br>
0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000<br> MULT= 1 ISPLIT= 2<br>Os NPT= 781 R0=.000005000 RMT= 1.86 Z: 76.00000<br>
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -4: X=0.22566000 Y=0.00000000 Z=0.00000000<br> MULT= 6 ISPLIT=-2<br>
-4: X=0.77434000 Y=0.00000000 Z=0.00000000<br> -4: X=0.00000000 Y=0.22566000 Z=0.00000000<br> -4: X=0.00000000 Y=0.77434000 Z=0.00000000<br> -4: X=0.00000000 Y=0.00000000 Z=0.22566000<br> -4: X=0.00000000 Y=0.00000000 Z=0.77434000<br>
O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000<br>LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000<br> 0.0000000 1.0000000 0.0000000<br> -1.0000000 0.0000000 0.0000000<br>
12 NUMBER OF SYMMETRY OPERATIONS<br>-1 0 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0-1 0.00000000<br> 1<br>..........................<br>.......................<br>.......................<br><br>Then I replaced 12 with 1 symmetry operation in case.ksym file. This generates 47 kpoints (instead of 64). <br>
<br>It seems very complicated. <br>Let's expect some expert response too.<br>Thanks . <br>Request: Pls see if you can generate 64 kpoints using the above structure.<br>Best regards<span><font color="#888888"><br>
Madhav</font></span><div><div><br><br><div class="gmail_quote">
On Thu, Jun 13, 2013 at 2:31 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><div><div><div><div>Hi Madhav<br><br></div>Thanks for taking part in this discussion. The following four thing should be noticed:<br><br></div>(1) For the generating of *.nkp file, after running Write_win, one has to run wannier90.x - -pp subdir which will creat the *.nnkp file if you have used prepare_w2w case subdir. This is not mentioned in the user guide. only wannier90.x will not work. This is a small thingh. But it creates lot of tension in the first time user mind like me.<br>
<br></div>(2) Before running init_w2w, one hast to do subdir.sym file. In the file one has to set number of symmetry operation is 1 and first operation has to to be identity. This is discussed by phillip in the wien2k forum and in the UG also. I think this symmetry is strongly related with k-points generation. I may be wrong.<br>
<br></div>(3) I am felling that we are generating k-points in the init_w2w, which is showing the number of k-points for LAPW computation. There is previous generated k-points also which is called k-points for band structure calculation. The number k-points for LAPW should be less than the number of k-point for band structure k-point. In this point I may be completely wrong. I want some experts comment on that.<br>
<br></div>(4)If third point is right, than one has to increase the number of k-point in the band structure . In this point I am struggling at the moment. For example I have run SrVO3 example in wien2k. In the scf I have used 8000 k-points. In the band structure calculation I have generated k-points in the simple cubic not with xcrysden. In the init_w2w run, it is showing 10 k-points for band structure calculation. Now the point is that how can I increase the k-point for band structure calculation? <br>
<div><div><div><div><br><br></div><div>Regards<span><font color="#888888"><br></font></span></div><span><font color="#888888"><div>wasim<br></div><div><br><br><br><br><br><br></div></font></span></div>
</div></div></div><div><div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Jun 13, 2013 at 10:30 AM, Madhav Ghimire <span dir="ltr"><<a href="mailto:ghimire.mpg@gmail.com" target="_blank">ghimire.mpg@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear wien2wannier users & experts,<br> Let me add my problem too in Wasim's mail:<br> <br>I am facing problems in generating case.nnkp files from wien2wannier even for a simple perovskites with fcc structure:<br>
Starting from init_w2w, I follow all the steps given in userguide. It generates the case.win file but not the case.nnkp. On the case.error file I found:<br><br>Wannier90: Execution started on 13Jun2013 at 13:16:19<br> Exiting.......<br>
Error: Wrong number of lines in block kpoints<br><br>From the above information I understand that case.nnkp could not be generated due to inconsistent kpoints:<br><br>For confirmation I performed the test calculation of SrVO3 separately and noted the same error. <br>
<br>When I looked on the test examples of SrVO3 given in source code:<br>There exist two files debug.klista and debug.klistb. For bandstructure calculation with Wien2k, debug.klista file with shift k-mesh having only 10 kpoints in Irreducible Brillouin zone generated with 4x4x4 were used. Whereas for wien2wannier calculations, debug.klistb file were used which was also generated using 4x4x4 but corresponding to total of 64 points in full BZ. <br>
<br>(a) What is the reason for different k-points in wien2k bandstructure calculations and wien2wannier<br>(b) While running init_w2w and selecting kgen 4x4x4, the total k-points is only 13 [not 64]. Why?<br>(c) How to generate 64 or 1000 k-points from init_w2w when 4x4x4 or 10x10x10 were selected.<br>
<br>I will be very glad for your good response to solve this issue.<br>Thanks in advance<span><font color="#888888"><br>Madhav Ghimire<br>NIMS<br>---------------------</font></span><div><div>
<br><br><br><div class="gmail_quote">On Thu, Jun 13, 2013 at 4:35 AM, 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><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<span><font color="#888888"><br></font></span></div><span><font color="#888888"><div>wasim<br></div><div><br><br><br><br><br><br></div></font></span></div></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><div><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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