[Pw_forum] default for 'occupations'

Paolo Giannozzi giannozz at nest.sns.it
Mon Nov 14 13:52:38 CET 2005


On Monday 14 November 2005 12:58, Eyvaz Isaev wrote:

> If there is no definition for occupations, thus, your
> system is considered as a semiconductor or insulator
> with nbnd=nelec/2 (see output file)

this is what is referred to as 'fixed' occupations

> and occupations 1 or 0 for occupied (valence) and 
> unoccupied (conductivity) bands.

2 and 0, actually. Note however that 'fixed' occupations
in PWscf is not allowed for spin-polarised calculations

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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