[Pw_forum] Constrained occupation

[Jie Jiang]

Dear All,

Again, is it possible to do occupation constraint DFT calculations with
PWscf?
Can the option 'occupations=from_input' do that?

If not, is there any suggestion on where and how to modify to include
this function.

Thanks,

Jie

On Fri, Nov 5, 2010 at 7:20 PM, Jie Jiang <jiejiangnc at gmail.com> wrote:

> Dear All,
>
> Does 'occupations=from_input' mean occupations of individual states
> are fixed ?
>
> Can I define the occupations of the highest occupied state and lowest
> unoccupied state to be 1 and 1 to calculate the electron-hole excitation
> energy?
>
> Thanks for any comments.
>
> Jie
>
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