[Pw_forum] Problem about occupation number in elph calculation

[Paolo Giannozzi]

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
> 
> 
> 
> 
> 
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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