<html>
<head>
<meta content="text/html; charset=windows-1252"
http-equiv="Content-Type">
</head>
<body text="#000000" bgcolor="#FFFFFF">
<div class="moz-cite-prefix">Dear Altaf,<br>
<br>
You are actually not running the example16 but a different
system...<br>
<br>
Anyway, as the error says: the direct lattice you are using in QE
and in Wannier90 are different.<br>
<br>
E.g., celldm(1) is 6.009300 bohr in angstrom and 3.1800000000 in
Wannier90.<br>
These two values, after conversion, are similar but not identical.
You need to put exactly the same value, with at least 7-8 digits
precision (or use input units in bohr in Wannier90 as explained in
the manual, if you don't want to convert units by hand).<br>
<br>
Best,<br>
Giovanni<br>
<br>
<br>
<br>
<br>
On 06/27/2016 09:33 AM, Altaf Ur Rahman wrote:<br>
</div>
<blockquote
cite="mid:CAFg02JCZn3WO=3Ap_RXkAuM9jKig8kLovvzobRBY6AH7=Ge3oA@mail.gmail.com"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<div dir="ltr">
<div>Dear Sir , so many many thanks. I check kpoints there was a
problem. Sir i correct it so problem solved and now there is
another problem in step 4. <b>pw2wannier90.x
<Si.pw2wan> pw2wan.out</b> <br>
<span
style="color:rgb(255,0,0)"><b>Error in routine pw2wannier90
(4):<br>
Direct lattice
mismatch</b></span><br>
</div>
Sir I am very thankful to your respons Sir just check the input
file where is error<br>
<span class=""><font color="#888888">Best Regards<br>
Altaf Ur Rahman<br>
</font></span><span class=""><font color="#888888">PhD Student<br>
</font></span><span class=""><font color="#888888">Computational
Condensed Matter Physics<br>
</font></span><span class=""><font color="#888888">Quiad-i-Azam
University Islamabad,<br>
Pakistan</font></span><br>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jun 27, 2016 at 7:07 AM,
Giovanni Pizzi <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:giovanni.pizzi@epfl.ch" target="_blank">giovanni.pizzi@epfl.ch</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex"><span
style="font-family:Arial;font-size:12pt">Dear Altaf, <br>
<br>
Did you run the nscf after the scf and before the
pw2wannier (and nothing else in between except for
Wannier90.x -pp)? <br>
<br>
If you go in the output file of the nscf how many kpoints
are used? If they are not the expected number, could you
post the output if the nscf?<br>
<br>
Best, <br>
Giovanni <br>
</span><span style="font-family:Arial"><br>
<br>
-------- Messaggio originale --------<br>
Da:Altaf Ur Rahman <br>
Inviato:Sat, 18 Jun 2016 07:21:01 +0200<br>
<a moz-do-not-send="true"
href="mailto:A%3Awannier@quantum-espresso.org"
target="_blank">A:wannier@quantum-espresso.org</a>,<a
moz-do-not-send="true"
href="mailto:wannier-owner@quantum-espresso.org"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:wannier-owner@quantum-espresso.org">wannier-owner@quantum-espresso.org</a></a><br>
Oggetto:Re: [Wannier] Wannier Digest, Vol 101, Issue 5<br>
<br>
</span>
<div class="HOEnZb">
<div class="h5">
<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
moz-do-not-send="true"
href="mailto:wannier-request@quantum-espresso.org"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:wannier-request@quantum-espresso.org">wannier-request@quantum-espresso.org</a></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>
<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org"
target="_blank">wannier@quantum-espresso.org</a><br>
<br>
To subscribe or unsubscribe via the
World Wide Web, visit<br>
<a moz-do-not-send="true"
href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier"
rel="noreferrer" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
or, via email, send a message with
subject or body 'help' to<br>
<a moz-do-not-send="true"
href="mailto:wannier-request@quantum-espresso.org"
target="_blank">wannier-request@quantum-espresso.org</a><br>
<br>
You can reach the person managing the
list at<br>
<a moz-do-not-send="true"
href="mailto:wannier-owner@quantum-espresso.org"
target="_blank">wannier-owner@quantum-espresso.org</a><br>
<br>
When replying, please edit your
Subject line so it is more specific<br>
than "Re: Contents of Wannier
digest..."<br>
<br>
<br>
Today's Topics:<br>
<br>
1. Enquiry about Convergence and
Projection Centre (Kenan Song)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Fri, 17 Jun 2016 08:59:32 +0000<br>
From: Kenan Song <<a
moz-do-not-send="true"
href="mailto:kenan.song@icn2.cat"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:kenan.song@icn2.cat">kenan.song@icn2.cat</a></a>><br>
To: "<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org"
target="_blank">wannier@quantum-espresso.org</a>"
<<a moz-do-not-send="true"
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
moz-do-not-send="true"
href="mailto:202082f66acc4f47a57abb94fc2daea1@msm002.icn2.net"
target="_blank"><a class="moz-txt-link-abbreviated" href="mailto:202082f66acc4f47a57abb94fc2daea1@msm002.icn2.net">202082f66acc4f47a57abb94fc2daea1@msm002.icn2.net</a></a>><br>
Content-Type: text/plain;
charset="us-ascii"<br>
<br>
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
moz-do-not-send="true"
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>
<br>
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>
<br>
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>
<br>
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>
<br>
Any help will be appreciated.<br>
<br>
Kind regards,<br>
<br>
Kenan Song<br>
-------------- next part
--------------<br>
An HTML attachment was scrubbed...<br>
URL: <<a moz-do-not-send="true"
href="http://mailman.qe-forge.org/pipermail/wannier/attachments/20160617/fdd7b24a/attachment.html"
rel="noreferrer" target="_blank">http://mailman.qe-forge.org/pipermail/wannier/attachments/20160617/fdd7b24a/attachment.html</a>><br>
-------------- next part
--------------<br>
A non-text attachment was scrubbed...<br>
Name: band_structure.png<br>
Type: image/png<br>
Size: 48015 bytes<br>
Desc: band_structure.png<br>
URL: <<a moz-do-not-send="true"
href="http://mailman.qe-forge.org/pipermail/wannier/attachments/20160617/fdd7b24a/attachment.png"
rel="noreferrer" target="_blank">http://mailman.qe-forge.org/pipermail/wannier/attachments/20160617/fdd7b24a/attachment.png</a>><br>
<br>
------------------------------<br>
<br>
Subject: Digest Footer<br>
<br>
_______________________________________________<br>
Wannier mailing list<br>
<a moz-do-not-send="true"
href="mailto:Wannier@quantum-espresso.org"
target="_blank">Wannier@quantum-espresso.org</a><br>
<a moz-do-not-send="true"
href="http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier"
rel="noreferrer" target="_blank">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier</a><br>
<br>
<br>
------------------------------<br>
<br>
End of Wannier Digest, Vol 101, Issue
5<br>
***************************************<br>
</blockquote>
</div>
<br>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br>
</div>
</blockquote>
<br>
<br>
<pre class="moz-signature" cols="72">--
Giovanni Pizzi
EPFL STI IMX THEOS
MED2 1326
Station 9
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
</body>
</html>