<div dir="ltr">Mam, as you said you have done scf and then tried to do bands calculations but you were to run nscf before bands in pwscf and then post processing bands in bands.x. I guess this will solve the problem</div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Mon, Feb 24, 2020 at 8:07 AM Eesha Sanjay Andharia <<a href="mailto:esandhar@uark.edu">esandhar@uark.edu</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">




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Hi, </div>
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I performed silicon scf caculation and now am trying to run a 'bands' calculation. I have copied the silicon.save file from scf directory into wfn directory. However, I get the following error:</div>
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<span style="margin:0px">  Atomic positions and unit cell read from directory:<br>
</span>
<div style="margin:0px">     ./silicon.save/<br>
</div>
<div style="margin:0px"><br>
</div>
<div style="margin:0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin:0px">     Error in routine pw_readfile (1):<br>
</div>
<div style="margin:0px">     error opening xml data file<br>
</div>
<div style="margin:0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<div style="margin:0px"><br>
</div>
<div style="margin:0px">     stopping ...<br>
</div>
<span style="margin:0px"></span><br>
</div>
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<span style="margin:0px">cp: omitting directory `silicon.save'<br>
</span>
<div style="margin:0px">        Loading Intel 19.0.5: Warning - module intel already loaded<br>
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<div style="margin:0px"><br>
</div>
<div style="margin:0px">Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0<br>
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<span style="margin:0px"></span><br>
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<span style="margin:0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
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<div style="margin:0px">     task #         0<br>
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<div style="margin:0px">     from pw_readfile : error #         1<br>
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<div style="margin:0px">     error opening xml data file<br>
</div>
<div style="margin:0px"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
</div>
<span style="margin:0px"></span>.</div>
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<br>
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Please help.</div>
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Thank you.</div>
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