[Pw_forum] Problem about occupation number in elph calculation

[flying_lw at yeah.net]

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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