[Pw_forum] about DOS
eyvaz_isaev at yahoo.com
Mon Jun 19 17:16:46 CEST 2006
> i have two questions:
> is "occupations=tetrahedra" right for obtaining DOS
> for a semiconductor like TiO2?
Yes, it is. Nevertheless, I remember it was mentioned
in the forum (by Paolo?) that it may not work for
noncubic structures. You can try the smearing
technique also, and you can compare is your DOS OK or
> because when i do an nscf calculation without it
,my > DOS is resonable according the band structure
> when i use this occup-mode, DOS is completely
> different & i have not the gap too.
If I understood correctly, you did also nscf
calculations, but did not specify occupations. Did you
specify in this case a smearing (by default
smearing="gaussian", and degauss=0.0 (Ry))? I do not
think that with degauss=0 you will obtain a correct
> 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 ?
I am not sure that I understood correctly the first
part of this question, but for the last question an
answer is that try a smearing with a nonzero degauss.
If you are not sure on your results, send us your DOS
Do You Yahoo!?
Tired of spam? Yahoo! Mail has the best spam protection around
More information about the users