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Re: [abinit-forum] constrainted LSDA with Abinit


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  • From: "Anglade Pierre-Matthieu" <anglade@gmail.com>
  • To: forum@abinit.org
  • Subject: Re: [abinit-forum] constrainted LSDA with Abinit
  • Date: Mon, 5 May 2008 08:56:22 +0200
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Hello,

I think it is possible : have you tried to use "occopt 0" and specify
occupation numbers by hand ("occ") in your input file ?

regards

PMA

On Mon, May 5, 2008 at 6:04 AM, Anurag Chaudhry
<anuragchaudhry@yahoo.co.uk> wrote:
>
> Hello,
>
> I would like to know if it is possible to do constrained LSDA calculation
> with the possibility to explicitly specify the occupation of an excited
> state. For a ground state calculation with spin polarization Abinit gives
> non-integer band occupation for the two spins so I am not sure how to
> specify the occupation of the excited state.
>
> Thank you very much for your time and help. I am still learning so please
> pardon me if my question is not clear, I will try to formulate it again.
>
> regards,
> Anurag
>
> ________________________________
> Sent from Yahoo! Mail.
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--
Pierre-Matthieu Anglade

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