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Dear Vardha,
<div class="">I think the error occurs because you have requested random spinor projections in the .win file and the code doesn’t initialise the spin and spin quantisation axis in the spinor case with randomly chosen projections. Technically this is a bug that
we should fix, but you should probably try to specify your projection functions anyway rather than setting them randomly. </div>
<div class="">Best wishes,</div>
<div class="">Arash</div>
<div class=""><br class="">
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<div class="">
<div class="">—</div>
<div class="">Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a></div>
<div class="">Reader in Theory and Simulation of Materials</div>
<div class="">Imperial College London</div>
<div class="">Director, Thomas Young Centre @Imperial</div>
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<blockquote type="cite" class="">
<div class="">On 19 Apr 2016, at 11:34, Varadharajan Srinivasan <<a href="mailto:varadharajan.srinivasan@gmail.com" class="">varadharajan.srinivasan@gmail.com</a>> wrote:</div>
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<div class="">
<div dir="ltr" class="">Dear all,
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<div class="">I am trying to run a test calculation on bulk Bi with SOC through the quantum espresso interface. I generated an RRKJ NC fully relativistic pseudo potential for Bi for this purpose. After the scf and nscf runs using pw.x I ran the wannier90.x
-pp to prepare the nnkp files. However, this file has the following under spinor projections which gives a problem while running pw2wannier90.x :</div>
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<div class="">begin spinor_projections</div>
<div class=""> 30</div>
<div class=""> 0.15974 0.86077 0.31039 0 1 1</div>
<div class=""> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00</div>
<div class=""> *** 0.0000000 0.0000000 0.0000000</div>
<div class=""> 0.87315 0.94201 0.17276 0 1 1</div>
<div class=""> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00</div>
<div class=""> 52 0.0000000 0.0000000 0.0000000</div>
<div class=""> 0.70709 0.53088 0.46646 0 1 1</div>
<div class=""> 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 1.00</div>
<div class=""> *** 0.0000000 0.0000000 0.0000000</div>
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<div class="">As you can see, one of the variables (spin_eig) has a format error. Is this is a known problem or something wrong with my system? I attach below the win file and the espresso input files. Really appreciate any help. I have adapted the wannier90
input file from example 17 on a similar calculation on Fe. The kpoint path may not be appropriate but first I just wanted to check if the MLWF calculation is done properly.</div>
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<div class="">Best,</div>
<div class="">Vardha.</div>
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<span id="cid:B87E18A7-FD23-47E3-A4D2-05629FF7BA33@ic.ac.uk"><bi.nscf.in></span><span id="cid:0429E637-B718-454A-885B-1C183CC78E03@ic.ac.uk"><bi.scf.in></span><span id="cid:DB29EEB9-76A8-4316-9EFA-14DBC775A6C1@ic.ac.uk"><bi.win></span>_______________________________________________<br class="">
Wannier mailing list<br class="">
<a href="mailto:Wannier@quantum-espresso.org" class="">Wannier@quantum-espresso.org</a><br class="">
http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier<br class="">
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