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[abinit-forum] constrainted LSDA with Abinit

From: Anurag Chaudhry <anuragchaudhry@yahoo.co.uk>
To: forum@abinit.org
Subject: [abinit-forum] constrainted LSDA with Abinit
Date: Mon, 5 May 2008 04:04:04 +0000 (GMT)
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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

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[abinit-forum] constrainted LSDA with Abinit, Anurag Chaudhry, 05/05/2008
- Re: [abinit-forum] constrainted LSDA with Abinit, Anglade Pierre-Matthieu, 05/05/2008
- <Possible follow-up(s)>
- Re: [abinit-forum] constrainted LSDA with Abinit, Anurag Chaudhry, 05/05/2008
  - Re: [abinit-forum] constrainted LSDA with Abinit, Anglade Pierre-Matthieu, 05/05/2008
- [abinit-forum] constrainted LSDA with abinit, Anurag Chaudhry, 05/12/2008
  - Re: [abinit-forum] constrainted LSDA with abinit, Anglade Pierre-Matthieu, 05/12/2008