[Pw_forum] about DOS
ezadshojaee at hotmail.com
Mon Jun 19 16:00:01 CEST 2006
hi dear Eyvaz
i have two questions:
is "occupations=tetrahedra" right for obtaining DOS for a semiconductor
like TiO2?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.
second, when i do an nscf calc. then use dos.x , the integrated DOS is not
right in the gap,but when i use dos.x right after scf calculation ,i have
the right integrated DOS but it's obvious that the i have no DOS after the
gap.so what should i do to have the right DOS and integrated DOS ?
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