[Pw_forum] (really silly) questions about DOS calculations

[Paolo Giannozzi]

On Sunday 23 January 2005 04:44, Eduardo Ariel Menendez P wrote:

> 1) Can one use occupations='tetrahedra' for SCF calculation in metals?

yes (but not for phonon calculations)

> 2) Can one use occupations='smearing'+degauss+smearing='fermi-dirac'
> for a DOS calculation? if yes, has someone met the '1.0E+193' problem? 

I never tried with fermi-dirac smearing, but it used to work with
simple gaussian smearing. Does the problem occur only with 
fermi-dirac smearing or also with other kinds of smearing (simple 
gaussian for instance)?

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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