<div dir="ltr"><div>Dear Arash,</div><div><br></div><div>Many thanks for Your prompt answer.</div><div><br></div><div>By checking the <span style="font-size:12.8px">output file of pw2wannier90, I've noticed that t</span><span style="font-size:12.8px">he values of numk and iknum are different in my calculation. By putting the key </span><span style="font-size:12.8px"> "nosym = .true. ," in </span>nscf<span style="font-size:12.8px"> input file I've fixed it. </span></div><div><span style="font-size:12.8px"><br></span></div><div><span style="font-size:12.8px">Now I have another question. I've used S and P orbitals in the projections section such as below:</span></div><div><div><span style="font-size:12.8px">Begin Projections </span></div><div><span style="font-size:12.8px">Si19:s;px;py;pz</span></div><div><span style="font-size:12.8px">Si20:s;px;py;pz</span></div><div><span style="font-size:12.8px">End Projections </span></div></div><div><br></div><div>As is clear, I've put 4 orbital (s,px,py,pz) in each silicon atom for calculation of 8 Wannier function. The calculation finished perfectly and the Interpolated bands was satisfying.</div><div><br></div><div>Now I want to use hr_plot data to calculate the On-site and hopping terms. So I want to know the order of H_{mn} stored in hr_plot.dat.</div><div><br></div><div>According to my input file, I guess that order of orbitals is as follow:</div><div><br></div><div>1-s, 2-px,3-py,4-pz,5-s,6-px,7-py,8pz </div><div><br></div><div>Now my question is this: Am I right about the correct order of orbitals? If it's not true what is the correct order of orbitals?</div><div><br></div><div>Would You do a favor by providing me with a detailed answer about it if it's possible? It would be a great help and I'll appreciate it.</div><div><br></div><div>Sincerely Yours</div><div>Riemann</div><div><br></div><div><br><br><br><div class="gmail-mt-signature"><img src="https://s3-eu-west-1.amazonaws.com/mailtrack-crx/icon-signature.png" width="16" height="14"> <font color="#999999" class="gmail-mt-signature-text">Sent with <a href="https://mailtrack.io/install?source=signature&lang=en&referral=riemann.derakhshan@gmail.com&idSignature=22" class="gmail-mt-install">Mailtrack</a></font></div></div><img width="0" height="0" class="mailtrack-img" src="https://mailtrack.io/trace/mail/f64908e373cb3854983eefdf0957a63a8c4afacd.png?u=750536"></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><font face="georgia, serif">-- <br>PhD. student of Physics<br>Physics Department of Damghan University <br>Tel : +98 938 903 6759<br>P.O.Box:36716-41167<br>Damghan, Iran</font></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Oct 21, 2016 at 11:57 AM, <span dir="ltr"><<a href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Wannier mailing list submissions to<br>
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Today's Topics:<br>
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1. Wrong number of k-points (Riemann Derakhshan)<br>
2. Re: Wrong number of k-points (Mostofi, Arash)<br>
<br>
<br>
------------------------------<wbr>------------------------------<wbr>----------<br>
<br>
Message: 1<br>
Date: Fri, 21 Oct 2016 10:52:47 +0330<br>
From: Riemann Derakhshan <<a href="mailto:riemann.derakhshan@gmail.com">riemann.derakhshan@gmail.com</a>><br>
To: <a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a><br>
Subject: [Wannier] Wrong number of k-points<br>
Message-ID:<br>
<CA+YmQb=zwDcF5_cUe5_<wbr>E4FgrDXeG1YXFfGk5Mqv-6o=<a href="mailto:P7hP-VA@mail.gmail.com">P7hP-<wbr>VA@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Wannier90 Users and DevelopersY,<br>
<br>
I want to do the Wannier calculations for silicene. I've modified the input<br>
files in example-10 for silicene.<br>
<br>
SCF and NSCF part were done completely. But in running Pw2Wannier I've<br>
faced with this error :<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%<br>
task # 0<br>
from pw2wannier90 : error # 256<br>
Wrong number of k-points<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%.<br>
<br>
Since I've created and put the same k-points in NSCF and .win input files<br>
with kmesh utility such as below:<br>
<br>
K-points were created with kmesh utility of Wannier90 package such as below:<br>
<br>
./kmesh 8 8 1 ----> for nscf input file<br>
./kmesh 8 8 1 w ----> for .win input file.<br>
<br>
I've confused about this error and I haven't any idea to fix that.<br>
<br>
Would You do a favor by providing me a guidance which where I made mistake?<br>
It would be a great help and I'll appreciate it.<br>
<br>
Additionally, input files are attached below for Your consideration.<br>
<br>
<br>
Sincerely Yours<br>
Riemann<br>
--<br>
PhD. student of Physics<br>
Physics Department of Damghan University<br>
Tel : +98 938 903 6759<br>
P.O.Box:36716-41167<br>
Damghan, Iran<br>
<br>
<br>
<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Fri, 21 Oct 2016 08:26:52 +0000<br>
From: "Mostofi, Arash" <<a href="mailto:a.mostofi@imperial.ac.uk">a.mostofi@imperial.ac.uk</a>><br>
To: wannier <<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Subject: Re: [Wannier] Wrong number of k-points<br>
Message-ID: <<a href="mailto:98A69D9C-EEB9-457F-9BF1-2BD328C82DBF@imperial.ac.uk">98A69D9C-EEB9-457F-9BF1-<wbr>2BD328C82DBF@imperial.ac.uk</a>><br>
Content-Type: text/plain; charset="utf-8"<br>
<br>
Dear Riemann,<br>
Your nscf and win files look OK in terms of the number of k-points, so as long as you are doing everything in the right sequence then it should be OK. The output file of pw2wannier90 should tell you how many k-points it has from the electronic structure calculation and how many it is expecting from Wannier90 (there will be line that gives the values of numk and iknum) and this might provide a further clue as to what is going on.<br>
Best wishes,<br>
Arash<br>
<br>
?<br>
Arash Mostofi ? <a href="http://www.mostofigroup.org" rel="noreferrer" target="_blank">www.mostofigroup.org</a><<a href="http://www.mostofigroup.org" rel="noreferrer" target="_blank">http://<wbr>www.mostofigroup.org</a>><br>
Director, CDT in Theory and Simulation of Materials<br>
Imperial College London<br>
<br>
On 21 Oct 2016, at 08:22, Riemann Derakhshan <<a href="mailto:riemann.derakhshan@gmail.com">riemann.derakhshan@gmail.com</a><<wbr>mailto:<a href="mailto:riemann.derakhshan@gmail.com">riemann.derakhshan@<wbr>gmail.com</a>>> wrote:<br>
<br>
<br>
Dear Wannier90 Users and DevelopersY,<br>
<br>
I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene.<br>
<br>
SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error :<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%<br>
task # 0<br>
from pw2wannier90 : error # 256<br>
Wrong number of k-points<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr>%%%%.<br>
<br>
Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below:<br>
<br>
K-points were created with kmesh utility of Wannier90 package such as below:<br>
<br>
./kmesh 8 8 1 ----> for nscf input file<br>
./kmesh 8 8 1 w ----> for .win input file.<br>
<br>
I've confused about this error and I haven't any idea to fix that.<br>
<br>
Would You do a favor by providing me a guidance which where I made mistake? It would be a great help and I'll appreciate it.<br>
<br>
Additionally, input files are attached below for Your consideration.<br>
<br>
<br>
Sincerely Yours<br>
Riemann<br>
--<br>
PhD. student of Physics<br>
Physics Department of Damghan University<br>
Tel : +98 938 903 6759<br>
P.O.Box:36716-41167<br>
Damghan, Iran<br>
<br>
<br>
<br>
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