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<div><span></span>I'm sorry, I forgot to attach the input file.</div><div>The output file is too big, so only the input file is attached.</div>
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<blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div> </div><div style="border:none;border-top:solid #B5C4DF 1.0pt;padding:3.0pt 0cm 0cm 0cm"><div style="PADDING-RIGHT: 8px; PADDING-LEFT: 8px; FONT-SIZE: 12px;FONT-FAMILY:tahoma;COLOR:#000000; BACKGROUND: #efefef; PADDING-BOTTOM: 8px; PADDING-TOP: 8px"><div><b>From:</b> <a href="mailto:flying_lw@yeah.net">flying_lw@yeah.net</a></div><div><b>Date:</b> 2014-06-24 10:10</div><div><b>To:</b> <a href="mailto:pw_forum@pwscf.org">pw_forum@pwscf.org</a></div><div><b>Subject:</b> [Pw_forum] Problem about occupation number in elph calculation</div></div></div><div><div style="background-color:white" class="FoxDiv20140624102825972406">
<div><span></span>Dear Quantum Espresso users,</div><div><br></div><div>I am using QE v 5.0.2 to calculate the Tc of MgB2. The job is done normally, but I got one problem when I cheked the output file mgb2.elph.out. The occupation numbers of some k points are 'NaN'. I did the same job using QE v 5.1, all the 'NaN' become '0.0000'. I'm not sure what is happening. Will this cause something wrong in the final results?</div><div><br></div><div>Part of the output file is as below:</div><div><br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div>End of band structure calculation
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<br> k = 0.0000 0.0000 0.0000 band energies (ev):
<br>
<br> -33.3325 -33.3325 -33.3154 -3.7339 5.7105 9.0432 9.0432 10.2941
<br> 15.0631 15.0631 16.8819
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<br> occupation numbers
<br> 1.0000 1.0000 1.0000 1.0000 1.0000 0.0368 0.0368 -0.0001
<br> -0.0000 -0.0000 -0.0000
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<br> k = 0.0000 0.0000 0.1089 band energies (ev):
<br>
<br> -33.3324 -33.3324 -33.3165 -3.5997 4.7550 9.0927 9.0927 11.5641
<br> 15.1063 15.1063 16.8566
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<br> occupation numbers
<br> NaN NaN NaN NaN NaN NaN NaN NaN
<br> NaN NaN NaN
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<br> k = 0.0000 0.0000 0.0363 band energies (ev):
<br>
<br> -33.3325 -33.3325 -33.3155 -3.7188 5.5783 9.0489 9.0489 10.4614
<br> 15.0681 15.0681 16.8790
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<br> occupation numbers
<br> 1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 -0.0000
<br> -0.0000 -0.0000 -0.0000
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<br> k = 0.0000 0.0000 0.1451 band energies (ev):
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<br> -33.3324 -33.3324 -33.3172 -3.4981 4.2250 9.1283 9.1283 12.3377
<br> 15.1375 15.1375 16.8387
<br>
<br> occupation numbers
<br> NaN NaN NaN NaN NaN NaN NaN NaN
<br> NaN NaN NaN <br></div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div><br></div><div> I have attached the input and output files. Thank you for your help.</div><div><br></div><div>Best,</div><div>Wei</div><div><br></div><div><br></div><br>
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