<html>
<head>
<meta http-equiv="Content-Type" content="text/html; charset=iso-8859-1">
<style type="text/css" style="display:none"><!-- p { margin-top: 0px; margin-bottom: 0px; }--></style>
</head>
<body dir="ltr" style="font-size:12pt;color:#000000;background-color:#FFFFFF;font-family:Calibri,Arial,Helvetica,sans-serif;">
<div id="divRplyFwdMsg" dir="ltr" style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
</div>
<div style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 16px;">
<p>Hi all,<br>
</p>
<p><br>
</p>
<p>I'm running Wannier90-2.0.0 in the post-processing mode (no <em>ab initio </em>code involved). My goal is to extract the unitary matrix "u_matrix" Wannier90 finds to minimise the spread functional for the input Bloch states. I'm using this matrix to operate
on a set of phonon-eigenvectors (delocalised -> localised). More specifically, I want the u_matrix for a case where<span style="background-color: rgb(255, 255, 255);"> 3 Bloch states (the</span><span style="background-color: rgb(255, 255, 255);"> translational
phonons</span><span style="background-color: rgb(255, 255, 255);">) have been excluded (not mixed with the other Bloch states in the Wannierisation).</span><br>
</p>
<p><br>
</p>
<p>How I get the u_matrix: I have used the w90chk2chk.x executable and the -export option to output the u_matrix to a seedname.chk.fmt file. This worked when I did not exclude any bands.<br>
</p>
<p><br>
</p>
<p><strong>My problem: </strong> <strong></strong>When I put "exclude_bands : 1,2,3" in the seedname.win file, the wannier90.x executable runs without error (though results appear dubious), but running w90chk2chk.x thereafter produces a segmentation fault.
Here is the error. The italics indicate my debugging write statements I've added to <span style="background-color: rgb(255, 255, 255);">w90chk2chk</span>.F90.<br>
<br>
<span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;">"</span></p>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;">$ ../../w90chk2chk.x -export graphene</span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"><em> Finished get seedname</em></span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"><em> Got to before consistency checks</em></span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"><em> Dealt with num_bands fine</em></span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"><em> Read number of excluded bands</em></span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"><em> It was: 3<br>
</em></span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"></span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;">Program received signal SIGSEGV: Segmentation fault - invalid memory reference.</span></div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;">"</span><br>
</div>
<div><span style="font-family: Arial, Helvetica, sans-serif; font-size: 10pt;"><br>
</span></div>
<div>I think this means that it failed at the line:<br>
read(chk_unit) (exclude_bands(i),i=1,num_exclude_bands) ! Excluded bands</div>
<div>The log file has no information other than "Reading information from file graphene.chk :".<br>
<br>
<strong>Advice? </strong>I'm not sure why this happens, or even if excluding the first 3 "bands" will result in an appropriate unitary matrix for my problem. <br>
</div>
<div><br>
</div>
<div><strong>Extra information: </strong>Attached are my .win, .nnkp, .mmn, .wout, .chk and .log files - perhaps I've missed something obvious. <br>
</div>
<div></div>
<div>Translations: the transformed translational eigenvectors must remain translations. That is, all entries in a translational eigenvector must remain equal to each other.<br>
</div>
<div><br>
</div>
<div>Yes, I'm new to running Wannier90, and I recognise that it's not built for "Wannierising" phonons, but I'm hoping that I can use it just to obtain the unitary transformation.<br>
<br>
<span style="background-color: rgb(255, 255, 255);">Any advice would be much appreciated.</span></div>
<div>Thanks a lot,</div>
<div>Andrew<br>
</div>
</div>
<p><br>
</p>
<div dir="ltr" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<div>
<div><br>
<br>
<br>
<br>
<br>
<br>
<br>
</div>
<p><br>
</p>
</div>
</div>
</body>
</html>