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 Piazza dei Cavalieri 7 I-56126 Pisa, Italy
