[Pw_forum] scf and nscf and smearing

[Paolo Giannozzi]

On Tuesday 28 December 2004 12:21, Stefano de Gironcoli wrote:

> When you do a band structure (nscf) calculation  the scf potential is
> read from file and the (previously computed) scf  hamiltonian is
> diagonalized on the k-points specified in the nscf input..
> The Fermi energy is not computed, nor it is the charge density or the
> energy. Thus, you don't need to specify occupations, smearing or
> degauss but they don't harm.

if however the results of a band structure calculation is used to
calculate something else, you may have to specify how you want
to deal with the Fermi surface. This is the case for phonons
(calculation='phonon'), I think, and also for STM maps and DOS 
calculations

Paolo