I don't think that those occupation numbers are actually used. If they are, you get NaN everywhere
P. On Tue, 2014-06-24 at 10:10 -0800, flying_lw at yeah.net wrote: > 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 > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
