[Pw_forum] problem with scf and nscf calculation!!

[Paolo Giannozzi]

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
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Paolo Giannozzi, Democritos and University of Udine, Italy