<html><head><meta charset="ISO-8859-1"><style>body { line-height: 1.5; }blockquote { margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em; }div.foxdiv20140626093000293296 { }body { font-size: 10.5pt; font-family: 'Segoe UI'; color: rgb(0, 0, 0); line-height: 1.5; }</style></head><body>
<div><span></span></div><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div style="background-color:white" class="FoxDiv20140626093000293296"><blockquote style="margin-top: 0px; margin-bottom: 0px; margin-left: 0.5em;"><div style="background-color:white" class="FoxDiv20140624102825972406"><div><span style="font-size: 10.5pt; line-height: 1.5;">Dear Quantum Espresso users,</span></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 el-ph calculation output file mgb2.elph.out. The occupation numbers of some k points are 'NaN', and the others are normal. The normal occupation numbers and the 'NaN' occupation numbers appear as a pair. I did the same job using QE v 5.1, all the 'NaN' occupation numbers 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
<br>
<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
<br>
<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
<br>
<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
<br>
<br> occupation numbers
<br> NaN NaN NaN NaN NaN NaN NaN NaN
<br> NaN NaN NaN
<br>
<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
<br>
<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
<br>
<br> k = 0.0000 0.0000 0.1451 band energies (ev):
<br>
<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 file. 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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