[Pw_forum] problem with scf and nscf calculation!!

[stewart at cnf.cornell.edu]

Hi Federico, 

Please provide some more information on the specific system that you are 
looking at.  If you provide us with the input files in the two cases, it 
will help in determining the problem. 

Best regards, 

Derek 


Federico Iori writes: 

> Hi pw users! 
> 
> I'm doing some calculation on metallic systems but I have several problems 
> with scf and than nscf (or bands) calculation for the band structure 
> calcualtion: 
> 
> what happen is that the eigenvalues calculated with a SCF calculation and 
> with a NSCF (PWversion =< 3.0) or BANDS (for PWversion >= 3.1)
> on the same kpoints differ: the band strcture is completely different in 
> the NSCF (I should say wrong,because the character of the electronic 
> structure completely change) with respect the SCF calculation.
> I use this smearing: 
> 
>        occupations='smearing',
>        smearing='gaussian',
>        degauss=0.005, 
> 
>  
> 
> Could someone suggest me something, please? ( a part to change job of 
> course....) 
> 
> cheers,
> federico iori. 
> 
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################################
Derek Stewart, Ph. D.
Scientific Computation Associate
250 Duffield Hall
Cornell Nanoscale Facility (CNF)
Ithaca, NY 14853
stewart (at) cnf.cornell.edu
(607) 255-2856