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Dear Sadegh,
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<div class="">If I were to hazard a guess, I’d say that you are probably studying CH3NH3PbI3? Since you have asked the code to project onto 3 x p orbitals for each of Pb, I, C, and N, and 1 x s orbital for H, and assuming you are studying a single unit cell,
that gives 24 projections in your simulation, which is more than 13 WFs specified by NUM_WANN.</div>
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<div class="">If you haven’t yet done so, and if you are a new user of the code, please do work through the (lovingly created!) Wannier90 tutorial exercises (available at
<a href="http://www.wannier.org/support/" class="">http://www.wannier.org/support/</a> and in the source distribution). These should help you learn how to run the code.</div>
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<div class="">Best wishes,</div>
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<div class="">Arash</div>
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<div>— <br class="">
Professor Arash Mostofi — <a href="http://www.mostofigroup.org" class="">www.mostofigroup.org</a><br class="">
Director, Thomas Young Centre @Imperial<br class="">
Imperial College London<br class="">
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<div class="">On 5 Apr 2023, at 12:14, Mohammad Sadegh Talezadehlari <<a href="mailto:mohammad.talezadehlari@uni-rostock.de" class="">mohammad.talezadehlari@uni-rostock.de</a>> wrote:</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Dear All,</div>
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">I recently started using wannier90 interfaced with VASP.<span class="Apple-converted-space"> </span><br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">In order to make wannier90 initial files I add below commands into my INCAR and I get the .amn, .mmn, .eig, and .win files correctly.</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class=""><br class="">
</span></div>
<div style="margin-top: 0px; margin-bottom: 0px;" class=""><span class="">NBANDS = 32</span><br class="">
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<div class="">NUM_WANN = 13<span class="Apple-converted-space"> </span><br class="">
WANNIER90_WIN = "<br class="">
Begin Projections<br class="">
Pb:l=1<br class="">
I:l=1<br class="">
C:l=1<br class="">
N:l=1<br class="">
H:l=0<br class="">
End Projections<br class="">
"</div>
I am also interested only in WF projections that's why I add num_iter = 0 into<span class="Apple-converted-space"> </span><a href="http://wannier90.win/" class="">wannier90.win</a><span class="Apple-converted-space"> </span>file. Then I run wannier90, but I
get below error:<br class="">
<div class="">"wannier90.amn has not the right number of projections"</div>
<div class="">My .amn file started with:<br class="">
<div class="">File generated by VASP: unknown system <br class="">
32 64 13<br class="">
1 1 1 0.000141938645 0.000006786219<br class="">
2 1 1 -0.000010929689 -0.000000532293</div>
.</div>
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<div class="">Can you please help me with this issue?<br class="">
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<div style="margin-top: 0px; margin-bottom: 0px;" class="">Kind regards,</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">Sadegh Talezadeh</div>
<div style="margin-top: 0px; margin-bottom: 0px;" class="">University of Rostock<br class="">
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