<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
</head>
<body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
Dear Olivia,
<div><br>
</div>
<div>I think that you are specifying spin_component='down' in your input file for pw2wannier90. Please remove it because this flag should not be used for spin-orbit calculations. This should solve your problem. By the way, note that for the scf calculation
you don't need to use a full k-mesh, but you can use the automatic one by Quantum ESPRESSO, reduced by symmetry, that makes the calculation faster. Only in the later NSCF step you need to use the same full mesh as in Wannier.</div>
<div><br>
</div>
<div>On the other hand, your calculation is going to crash anyway I fear, because your nnkp file looks strange, as there are many ****** symbols in the lines concerning the spinor projections. However, it is not possible to help you further without seeing your
.win file.</div>
<div><br>
</div>
<div>Best,</div>
<div><br>
</div>
<div>Giovanni</div>
<div><br>
</div>
<div><br>
<div><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; "><span class="Apple-style-span" style="border-collapse: separate; color: rgb(0, 0, 0); font-family: Helvetica; font-style: normal; font-variant: normal; font-weight: normal; letter-spacing: normal; line-height: normal; orphans: 2; text-align: -webkit-auto; text-indent: 0px; text-transform: none; white-space: normal; widows: 2; word-spacing: 0px; -webkit-border-horizontal-spacing: 0px; -webkit-border-vertical-spacing: 0px; -webkit-text-decorations-in-effect: none; -webkit-text-size-adjust: auto; -webkit-text-stroke-width: 0px; font-size: medium; ">
<div style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space; ">
<div>-- </div>
<div>Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (Bātiment MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
</div>
<br>
</div>
</span><br class="Apple-interchange-newline">
</span><br class="Apple-interchange-newline">
</div>
<br>
<div>
<div>On 30 Apr 2015, at 18:23, Olivia Irving wrote:</div>
<br class="Apple-interchange-newline">
<blockquote type="cite">
<div><br>
<br>
Hi, <br>
Sorry for the duplicate email I forgot to attach a shareable link to my input files
<br>
<a href="https://drive.google.com/folderview?id=0B-X0DjPbIepRfnVsTDQ3Z1BhM0lwRVBFWWFDV1FCSHJwUmhJeS1BbkRJT0J5bldYc0tfWXc&usp=sharing">https://drive.google.com/folderview?id=0B-X0DjPbIepRfnVsTDQ3Z1BhM0lwRVBFWWFDV1FCSHJwUmhJeS1BbkRJT0J5bldYc0tfWXc&usp=sharing</a><br>
I am using the latest version of Wannier90. I have attached my input files through the link above.<br>
By adding noncolin=.true. <br>
lspinorb=.true.<br>
to my quantum espresso files I got rid of the spinor projection problem but for some reason even though I have asked for nosym=.true.
<br>
the program somehow reduces the number of kpoints . Due to the fact that I have 27 kpoints in my nnkp file I believe the source of this is quantum espresso.
<br>
If you have any suggestions on how to get the kpoints to match your help would be greatly appreciated. I am using the kmesh utility.
<br>
Thanks<br>
Olivia Irving <br>
<br>
Undergraduate Researcher UCLA<br>
<br>
----- Original Message -----<br>
From: wannier-request@quantum-espresso.org<br>
To: wannier@quantum-espresso.org<br>
Sent: Thursday, April 23, 2015 3:00:01 AM<br>
Subject: Wannier Digest, Vol 87, Issue 14<br>
<br>
Send Wannier mailing list submissions to<br>
<span class="Apple-tab-span" style="white-space:pre"></span>wannier@quantum-espresso.org<br>
<br>
To subscribe or unsubscribe via the World Wide Web, visit<br>
<span class="Apple-tab-span" style="white-space:pre"></span>http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br>
or, via email, send a message with subject or body 'help' to<br>
<span class="Apple-tab-span" style="white-space:pre"></span>wannier-request@quantum-espresso.org<br>
<br>
You can reach the person managing the list at<br>
<span class="Apple-tab-span" style="white-space:pre"></span>wannier-owner@quantum-espresso.org<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. Re: Problem with pw2wannier90 and spinor Projections<br>
(Jonathan Yates)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Wed, 22 Apr 2015 10:59:38 +0000<br>
From: Jonathan Yates <jonathan.yates@materials.ox.ac.uk><br>
To: "<wannier@quantum-espresso.org>" <wannier@quantum-espresso.org><br>
Subject: Re: [Wannier] Problem with pw2wannier90 and spinor<br>
<span class="Apple-tab-span" style="white-space:pre"></span>Projections<br>
Message-ID: <CDFE142F-3CD8-406F-8DE4-18586B3E02E2@materials.ox.ac.uk><br>
Content-Type: text/plain; charset="Windows-1252"<br>
<br>
Olivia,<br>
<br>
If you are using the latest wannier90 (2.0.1) and pwscf (5.1.x) then everything should work fine. If not - post your input files so we can reproduce the problem.<br>
<br>
If you have an older version of pwscf (5.0 series) then you need to update the version of pw2wannier90.f90 see the file ./pwscf/REAME the wannier90 distribution.
<br>
I don?t recommend using older versions of wannier90 or pwscf to compute spinor wannier functions.<br>
<br>
Yours<br>
Jonathan<br>
<br>
On 13 Apr 2015, at 20:18, Olivia Irving <irving@chem.ucla.edu> wrote:<br>
<br>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">Hi All, <br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">I am having an issue with pw2wannier90. There is a problem reading nnkp, for some reason . The nnkp file contains spinor projections but the pw2wannier.x does not read it.
<br>
</blockquote>
<blockquote type="cite">In pw2wannier I believe the spinor projections are implemented but they are not being found. I have checked the f90 code for pw2wannier90 as well as the nnkp file for spinor projections, both are present<br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">I get the error ...<br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">-----------------<br>
</blockquote>
<blockquote type="cite">*** Reading nnkp<br>
</blockquote>
<blockquote type="cite">-----------------<br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">Checking info from wannier.nnkp file<br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">- Real lattice is ok<br>
</blockquote>
<blockquote type="cite">- Reciprocal lattice is ok<br>
</blockquote>
<blockquote type="cite">- K-points are ok<br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</blockquote>
<blockquote type="cite"> Error in routine pw2wannier90 (1):<br>
</blockquote>
<blockquote type="cite"> Could not find projections block in pd4au.nnkp<br>
</blockquote>
<blockquote type="cite">%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</blockquote>
<blockquote type="cite"><br>
</blockquote>
<blockquote type="cite">your help would be greatly appreciated !<br>
</blockquote>
<blockquote type="cite">I have been posting these Friday evening and therefore I don't think many have seen them therefore I am posting again my apologies if your received this email more than once
<br>
</blockquote>
<blockquote type="cite">Thanks<br>
</blockquote>
<blockquote type="cite">Olivia Irving <br>
</blockquote>
<blockquote type="cite">Undergraduate Research UCLA<br>
</blockquote>
<blockquote type="cite">_______________________________________________<br>
</blockquote>
<blockquote type="cite">Wannier mailing list<br>
</blockquote>
<blockquote type="cite">Wannier@quantum-espresso.org<br>
</blockquote>
<blockquote type="cite">http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br>
</blockquote>
<br>
<br>
<br>
-- <br>
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK<br>
tel: +44 (0)1865 612797 http://users.ox.ac.uk/~oums0549/<br>
<br>
<br>
<br>
------------------------------<br>
<br>
Subject: Digest Footer<br>
<br>
_______________________________________________<br>
Wannier mailing list<br>
Wannier@quantum-espresso.org<br>
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br>
<br>
<br>
------------------------------<br>
<br>
End of Wannier Digest, Vol 87, Issue 14<br>
***************************************<br>
_______________________________________________<br>
Wannier mailing list<br>
Wannier@quantum-espresso.org<br>
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br>
</div>
</blockquote>
</div>
<br>
</div>
</body>
</html>