[Pw_forum] question about bands calculation

[lan haiping]

Dear Paolo,

for anatase titinia i calculated, there are 48 electrons ,i.e 24 bands.
i then specified 30 bands both in 'scf' and 'nscf' calculations.

regards,
hai-ping


On 10/23/06, Paolo Giannozzi <giannozz at nest.sns.it> wrote:
>
>
> On Oct 21, 2006, at 20:31 , lan haiping wrote:
>
> >  Just after finished a 'scf' calculation for tio2, i performed a
> > series (about 5)  'nscf' calculations with  different k-grid paths.
> > Except k-grid path, all settings are the same for these series '
> > nscf '  calculation. In some nscf-output,  the values of "Highest
> > occupied level and lowest unoccuped level"  are  found. But  these
> > values are not found in the other nscf-output .
>
> you should specify a number of bands larger than the number of
> of occupied states
>
> Paolo
>
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