[Pw_forum] (really silly) questions about DOS calculations

[Eduardo Ariel Menendez P]

Thank you very much, Paolo.

The problem is only with dos.x, and it arises with this input

&inputpp
 outdir='/home/emenendez/MyPWSCF/Ti3SiC2/DOS/',
 prefix='tisic',
 fildos='tisic.dos',
 ngauss=99,
 degauss=0.01,
 Emin=0, Emax=25.0, DeltaE=0.1
/

If ngauss is set to 0,1 or -1, the DOS is calculated. The problem is
independent of the options used for the nscf calculation (occupation,
smearing,degauss)

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