I'm sorry, I forgot to attach the input file.The output file is too big, so
only the input file is attached.
?From:?flying_lw at yeah.netDate:?2014-06-24?10:10To:?pw_forum at
pwscf.orgSubject:?[Pw_forum] Problem about occupation number in elph calculation
Dear Quantum Espresso users,
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?
Part of the output file is as below:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%End of band structure
calculation
k = 0.0000 0.0000 0.0000 band energies (ev):
-33.3325 -33.3325 -33.3154 -3.7339 5.7105 9.0432 9.0432 10.2941
15.0631 15.0631 16.8819
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 0.0368 0.0368 -0.0001
-0.0000 -0.0000 -0.0000
k = 0.0000 0.0000 0.1089 band energies (ev):
-33.3324 -33.3324 -33.3165 -3.5997 4.7550 9.0927 9.0927 11.5641
15.1063 15.1063 16.8566
occupation numbers
NaN NaN NaN NaN NaN NaN NaN NaN
NaN NaN NaN
k = 0.0000 0.0000 0.0363 band energies (ev):
-33.3325 -33.3325 -33.3155 -3.7188 5.5783 9.0489 9.0489 10.4614
15.0681 15.0681 16.8790
occupation numbers
1.0000 1.0000 1.0000 1.0000 1.0000 0.0333 0.0333 -0.0000
-0.0000 -0.0000 -0.0000
k = 0.0000 0.0000 0.1451 band energies (ev):
-33.3324 -33.3324 -33.3172 -3.4981 4.2250 9.1283 9.1283 12.3377
15.1375 15.1375 16.8387
occupation numbers
NaN NaN NaN NaN NaN NaN NaN NaN
NaN NaN NaN?
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
?I have attached the input and output files. Thank you for your help.
Best,Wei
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