[Pw_forum] problem with scf and nscf calculation!!
giannozz at nest.sns.it
Tue Mar 13 14:47:51 CET 2007
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
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