[Pw_forum] problem with scf and nscf calculation!!
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
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
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