[Pw_forum] about DOS

Paolo Giannozzi giannozz at nest.sns.it
Mon Jun 19 16:46:37 CEST 2006

On Monday 19 June 2006 16:00, Ezad Shojaee wrote:

> is "occupations=tetrahedra" right for obtaining DOS for a semiconductor
> like TiO2?

yes it is

> because when i do an nscf calculation without it ,my DOS is resonable
> according the band structure ,but when i use this occup-mode, DOS 
> is completely different & i have not the gap too.

you are doing something wrong. Please note that under some conditions,
running a non-selfconsistent calculation may destroy the self-consistent
charge density. Save the directory containing output self-consistent 
data and work on a copy of it

Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
Piazza dei Cavalieri 7      I-56126 Pisa, Italy

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