On Thu, 2014-06-26 at 16:05 -0800, flying_lw at yeah.net wrote: > While you say the occupation numbers are not actually used, do you > mean that they have no effect to the integrated electron phonon > coupling coefficient? Or you mean the contribution from the k points > that show "NAN" occupation numbers are not counted for the integration > over reciprocal space?
the latter you said. > Our Tc for MgB2 is much lower than experiment and previous QE results. > We wonder whether the NAN error for occupation number is part of the > reason. unlikely. Once again: electron-phonon coefficients calculations are tricky P. > > Thank you again for the help. > > > Wei Liu > > > > ______________________________________________________________________ > flying_lw at yeah.net > > From: Paolo Giannozzi > Date: 2014-06-25 03:20 > To: PWSCF Forum > Subject: Re: [Pw_forum] Problem about occupation number in > elph calculation > 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 > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
