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Dear Riemann,
<div class="">Not only is the order of the WFs at the end of the calculation not necessarily the same order as the initial projections, nor are their orbital character. As for the first point, the order of the WFs in the Hamiltonian is the order in which the
centres and spreads are reported in the .wout file at the end of the Wannier90 calculation. As for the character of the WFs, you may start with initial projections that are an s- and three p-orbitals, for example, but the final MLWFs might be more like sp3
hybrids. In general you will need to do some further analysis to determine the character of the final MLWFs, e.g., by plotting them.</div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
<div class=""><br class="">
<div class="">
<div style="color: rgb(0, 0, 0); letter-spacing: normal; orphans: auto; text-align: start; text-indent: 0px; text-transform: none; white-space: normal; widows: auto; word-spacing: 0px; -webkit-text-stroke-width: 0px; word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" class="">
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<div class="">—</div>
<div class="">Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a></div>
<div class="">Director, Thomas Young Centre @Imperial</div>
<div class="">Imperial College London</div>
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<br class="">
<div>
<blockquote type="cite" class="">
<div class="">On 23 Oct 2016, at 07:31, Riemann Derakhshan <<a href="mailto:riemann.derakhshan@gmail.com" class="">riemann.derakhshan@gmail.com</a>> wrote:</div>
<br class="Apple-interchange-newline">
<div class="">
<div dir="ltr" class="">
<div class="">Dear Arash,</div>
<div class=""><br class="">
</div>
<div class="">Many thanks for Your prompt answer.</div>
<div class=""><br class="">
</div>
<div class="">By checking the <span style="font-size:12.8px" class="">output file of pw2wannier90, I've noticed that t</span><span style="font-size:12.8px" class="">he values of numk and iknum are different in my calculation. By putting the key </span><span style="font-size:12.8px" class=""> "nosym
= .true. ," in </span>nscf<span style="font-size:12.8px" class=""> input file I've fixed it. </span></div>
<div class=""><span style="font-size:12.8px" class=""><br class="">
</span></div>
<div class=""><span style="font-size:12.8px" class="">Now I have another question. I've used S and P orbitals in the projections section such as below:</span></div>
<div class="">
<div class=""><span style="font-size:12.8px" class="">Begin Projections </span></div>
<div class=""><span style="font-size:12.8px" class="">Si19:s;px;py;pz</span></div>
<div class=""><span style="font-size:12.8px" class="">Si20:s;px;py;pz</span></div>
<div class=""><span style="font-size:12.8px" class="">End Projections </span></div>
</div>
<div class=""><br class="">
</div>
<div class="">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 class=""><br class="">
</div>
<div class="">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 class=""><br class="">
</div>
<div class="">According to my input file, I guess that order of orbitals is as follow:</div>
<div class=""><br class="">
</div>
<div class="">1-s, 2-px,3-py,4-pz,5-s,6-px,7-py,8pz </div>
<div class=""><br class="">
</div>
<div class="">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 class=""><br class="">
</div>
<div class="">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 class=""><br class="">
</div>
<div class="">Sincerely Yours</div>
<div class="">Riemann</div>
<div class=""><br class="">
</div>
<div class=""><br class="">
<br class="">
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<div class="">
<div dir="ltr" class=""><font face="georgia, serif" class="">-- <br class="">
PhD. student of Physics<br class="">
Physics Department of Damghan University <br class="">
Tel : +98 938 903 6759<br class="">
P.O.Box:36716-41167<br class="">
Damghan, Iran</font></div>
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<div class="gmail_quote">On Fri, Oct 21, 2016 at 11:57 AM, <span dir="ltr" class="">
<<a href="mailto:wannier-request@quantum-espresso.org" target="_blank" class="">wannier-request@quantum-espresso.org</a>></span> wrote:<br class="">
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Today's Topics:<br class="">
<br class="">
1. Wrong number of k-points (Riemann Derakhshan)<br class="">
2. Re: Wrong number of k-points (Mostofi, Arash)<br class="">
<br class="">
<br class="">
------------------------------<wbr class="">------------------------------<wbr class="">----------<br class="">
<br class="">
Message: 1<br class="">
Date: Fri, 21 Oct 2016 10:52:47 +0330<br class="">
From: Riemann Derakhshan <<a href="mailto:riemann.derakhshan@gmail.com" class="">riemann.derakhshan@gmail.com</a>><br class="">
To: <a href="mailto:wannier@quantum-espresso.org" class="">wannier@quantum-espresso.org</a><br class="">
Subject: [Wannier] Wrong number of k-points<br class="">
Message-ID:<br class="">
<CA+YmQb=zwDcF5_cUe5_<wbr class="">E4FgrDXeG1YXFfGk5Mqv-6o=<a href="mailto:P7hP-VA@mail.gmail.com" class="">P7hP-<wbr class="">VA@mail.gmail.com</a>><br class="">
Content-Type: text/plain; charset="utf-8"<br class="">
<br class="">
Dear Wannier90 Users and DevelopersY,<br class="">
<br class="">
I want to do the Wannier calculations for silicene. I've modified the input<br class="">
files in example-10 for silicene.<br class="">
<br class="">
SCF and NSCF part were done completely. But in running Pw2Wannier I've<br class="">
faced with this error :<br class="">
<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%<br class="">
task # 0<br class="">
from pw2wannier90 : error # 256<br class="">
Wrong number of k-points<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%.<br class="">
<br class="">
Since I've created and put the same k-points in NSCF and .win input files<br class="">
with kmesh utility such as below:<br class="">
<br class="">
K-points were created with kmesh utility of Wannier90 package such as below:<br class="">
<br class="">
./kmesh 8 8 1 ----> for nscf input file<br class="">
./kmesh 8 8 1 w ----> for .win input file.<br class="">
<br class="">
I've confused about this error and I haven't any idea to fix that.<br class="">
<br class="">
Would You do a favor by providing me a guidance which where I made mistake?<br class="">
It would be a great help and I'll appreciate it.<br class="">
<br class="">
Additionally, input files are attached below for Your consideration.<br class="">
<br class="">
<br class="">
Sincerely Yours<br class="">
Riemann<br class="">
--<br class="">
PhD. student of Physics<br class="">
Physics Department of Damghan University<br class="">
Tel : +98 938 903 6759<br class="">
P.O.Box:36716-41167<br class="">
Damghan, Iran<br class="">
<br class="">
<br class="">
<br class="">
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<br class="">
------------------------------<br class="">
<br class="">
Message: 2<br class="">
Date: Fri, 21 Oct 2016 08:26:52 +0000<br class="">
From: "Mostofi, Arash" <<a href="mailto:a.mostofi@imperial.ac.uk" class="">a.mostofi@imperial.ac.uk</a>><br class="">
To: wannier <<a href="mailto:wannier@quantum-espresso.org" class="">wannier@quantum-espresso.org</a>><br class="">
Subject: Re: [Wannier] Wrong number of k-points<br class="">
Message-ID: <<a href="mailto:98A69D9C-EEB9-457F-9BF1-2BD328C82DBF@imperial.ac.uk" class="">98A69D9C-EEB9-457F-9BF1-<wbr class="">2BD328C82DBF@imperial.ac.uk</a>><br class="">
Content-Type: text/plain; charset="utf-8"<br class="">
<br class="">
Dear Riemann,<br class="">
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 class="">
Best wishes,<br class="">
Arash<br class="">
<br class="">
?<br class="">
Arash Mostofi ? <a href="http://www.mostofigroup.org/" rel="noreferrer" target="_blank" class="">
www.mostofigroup.org</a><<a href="http://www.mostofigroup.org/" rel="noreferrer" target="_blank" class="">http://<wbr class="">www.mostofigroup.org</a>><br class="">
Director, CDT in Theory and Simulation of Materials<br class="">
Imperial College London<br class="">
<br class="">
On 21 Oct 2016, at 08:22, Riemann Derakhshan <<a href="mailto:riemann.derakhshan@gmail.com" class="">riemann.derakhshan@gmail.com</a><<wbr class="">mailto:<a href="mailto:riemann.derakhshan@gmail.com" class="">riemann.derakhshan@<wbr class="">gmail.com</a>>>
wrote:<br class="">
<br class="">
<br class="">
Dear Wannier90 Users and DevelopersY,<br class="">
<br class="">
I want to do the Wannier calculations for silicene. I've modified the input files in example-10 for silicene.<br class="">
<br class="">
SCF and NSCF part were done completely. But in running Pw2Wannier I've faced with this error :<br class="">
<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%<br class="">
task # 0<br class="">
from pw2wannier90 : error # 256<br class="">
Wrong number of k-points<br class="">
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<wbr class="">%%%%.<br class="">
<br class="">
Since I've created and put the same k-points in NSCF and .win input files with kmesh utility such as below:<br class="">
<br class="">
K-points were created with kmesh utility of Wannier90 package such as below:<br class="">
<br class="">
./kmesh 8 8 1 ----> for nscf input file<br class="">
./kmesh 8 8 1 w ----> for .win input file.<br class="">
<br class="">
I've confused about this error and I haven't any idea to fix that.<br class="">
<br class="">
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 class="">
<br class="">
Additionally, input files are attached below for Your consideration.<br class="">
<br class="">
<br class="">
Sincerely Yours<br class="">
Riemann<br class="">
--<br class="">
PhD. student of Physics<br class="">
Physics Department of Damghan University<br class="">
Tel : +98 938 903 6759<br class="">
P.O.Box:36716-41167<br class="">
Damghan, Iran<br class="">
<br class="">
<br class="">
<br class="">
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