<div dir="ltr"><div><div><div><div><div><div>Dear All<br></div>I am new user to wannier using Quantum espresso 5.3.0. I tried "example16-withqe" given in the wannier90, I do the step wise calculation given in the manual but it gives me the error message in step 4 i.e "<b>pw2wannier90.x <Si.pw2wan> pw2wan.out</b> "<br> <span style="color:rgb(255,0,0)">"Error in routine pw2wannier90 (64):<br> Wrong number of k-points" </span><br><br> I check my wannier90 it is successfully installed. Pleas help me in that step<br><br>So many many thanks in advance<br><br></div>Best Regards<br></div>Altaf Ur Rahman<br></div>PhD Student<br></div>Computational Condensed Matter Physics<br></div>Quiad-i-Azam University Islamabad,<br>Pakistan<br><div><div><div><div><div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, Jun 17, 2016 at 8:59 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Send Wannier mailing list submissions to<br>
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Today's Topics:<br>
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1. Enquiry about Convergence and Projection Centre (Kenan Song)<br>
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Message: 1<br>
Date: Fri, 17 Jun 2016 08:59:32 +0000<br>
From: Kenan Song <<a href="mailto:kenan.song@icn2.cat" target="_blank">kenan.song@icn2.cat</a>><br>
To: "<a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a>" <<a href="mailto:wannier@quantum-espresso.org" target="_blank">wannier@quantum-espresso.org</a>><br>
Subject: [Wannier] Enquiry about Convergence and Projection Centre<br>
Message-ID: <<a href="mailto:202082f66acc4f47a57abb94fc2daea1@msm002.icn2.net" target="_blank">202082f66acc4f47a57abb94fc2daea1@msm002.icn2.net</a>><br>
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Dear All,<br>
<br>
I am doing the wannierization in order to get the Hamiltonian based on wannier basis sets, which is localized on the atom. May I make some general enquiries?<br>
<br>
In my calculation, I did not set up conv_window nor conv_tol flags in the seedname.win file. After the calculation done, I found the band structure perfectly matched that gained by Quantum Espresso. I upload my results into the attachment so that you could refer to it. I checked the convergence of the spread in each iteration in the seedname.wout file and found the following information in the last iteration step.<br>
<br>
Sum of centres and spreads (105.100061,219.889174,787.360585 ) 566.02278059<br>
<br>
1000 -0.429E+00 7.0179531852 566.0228135363 2571.04 <-- CONV<br>
O_D= 43.7907605 O_OD= <a href="tel:225.4234544" value="+12254234544" target="_blank">225.4234544</a> O_TOT= 566.0228135 <-- SPRD<br>
Delta: O_D= -0.2982138E+00 O_OD= -0.1308025E+00 O_TOT= -0.4290163E+00 <-- DLTA<br>
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Regarding the convergence issue, I am not sure whether my calculation is reliable; though I got band structure perfectly match. Would anyone tell me whether I should set up conv_window and conv_tol flags in seedname.win file or not? If I should, what value people usually use for conv_tol? Thank you.<br>
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My another enquiry is that should I set up guiding_centres = true in the seedname.win file if I am not sure where the exact projection centre is. I am doing non-collinear calculation (spin-orbit coupling) and I found that wannier90 code could not plot wannier functions for such calculation. Is there any way to determine the correct projection centre?<br>
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On the other hand, is it possible to calculate the band structure within a certain smaller energy window (for instance -2 eV ~ 2 eV) by Quantum espresso, rather than within the whole energy span (-12 eV ~6 eV)? I apologise, if I ask something stupid.<br>
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Any help will be appreciated.<br>
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Kind regards,<br>
<br>
Kenan Song<br>
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