[Pw_forum] problem with scf and nscf calculation!!

Federico Iori iori.federico at unimore.it
Mon Mar 12 16:33:52 CET 2007

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:


Could someone suggest me something, please? ( a part to change job of 

federico iori.

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