[Pw_forum] problem with scf and nscf calculation!!
iori.federico at unimore.it
Tue Mar 13 14:57:26 CET 2007
so what should I use for a band structure calculation nscf or bands?
because in a previous mail
"what's wrong with nscf when doing bands" - 13 dec 2006 degironcoli
suggets to use bands instead nscf....
Paolo Giannozzi ha scritto:
> On Mar 12, 2007, at 17:12 , Conor Hogan wrote:
>> As for bands/nscf, I notice that bands will read efermi from
>> data-file.xml while nscf does not, which might mean eigenvalues
>> are not aligned, but this is just a guess.
> 'nscf' re-calculates the Fermi energy, 'bands' doesn't, but in
> some cases it is useful to have it in the output file, so it is
> read from the previous scf calculation
> Paolo Giannozzi, Democritos and University of Udine, Italy
> Pw_forum mailing list
> Pw_forum at pwscf.org
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