[Pw_forum] Problem about occupation number in elph calculation

[flying_lw at yeah.net]

Dear Prof. Gianozzi,
Thanks for your reply. 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? 
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. 
Thank you again for the help. 
Wei Liu


flying_lw at yeah.net
 From: Paolo GiannozziDate: 2014-06-25 03:20To: PWSCF ForumSubject: Re: [Pw_forum] Problem about occupation number in elph calculationI 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
> 
> 
> 
> 
> 
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-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
 
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