Dear Jie,
The only result that you will get by insistently repeating your question
every few hours is to irritate the other users, hence the probability that you
get an answer will drop considerably. Also consider that from an european point
of view you asked your question in the middle of the night.
Il giorno 06/nov/2010, alle ore 03.50, Jie Jiang ha scritto:
> Dear All,
>
> Again, is it possible to do occupation constraint DFT calculations with PWscf?
> Can the option 'occupations=from_input' do that?
This option is to fix occupation, not to constrain them, and it is usually used
to force an electronic configuration for an atom or a molecule computed with
plane waves in a big box.
Constrained DFT is another thing, in my opinion, and I don't think it has been
implemented in QE so far.
>
> If not, is there any suggestion on where and how to modify to include
> this function.
You should first read the relevant literature (if I remember well, Dederichs
and Bluegel were the first to apply it), then devise an algorithm and implement
it. If you are really willing to do so, I think you'll get some help from the
core developers. Anyway, I don't think it is so straightforward to do.
Regards,
GS
>
> 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
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
? Gabriele Sclauzero, EPFL SB ITP CSEA
PH H2 462, Station 3, CH-1015 Lausanne
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20101106/e35478ce/attachment.htm
