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GGA pseudopotential

From: amall ramanathan <paddu46@yahoo.com>
To: forum@abinit.org
Subject: GGA pseudopotential
Date: Mon, 13 Nov 2006 02:50:41 -0800 (PST)
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Hi Everybody,

There is something seriously wrong with the 23.V.GGA.fhi pseudopotential for the element Vanadium. When I did a spin polarised calculation for bulk Vanadium, with a ecut of 40 Ha, and grid 8 8 8, I get a large magnetic moment of 1.76 Bohr magneton. Bulk Vanadium is definitely not magnetic and it is supposed to have zero spin. I tried with different lattice constants from 5.6 to 5.8 Bohr and it always gave the same large value.

I am desperately in need of a dependable GGA pseudopotential for Vanadium that I could use in Abinit. I would be very grateful to anybody who can send me one.

Thanks,

Amall.

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GGA pseudopotential, amall ramanathan, 11/13/2006
- Message not available
  - Fwd: [abinit-forum] GGA pseudopotential, Anglade Pierre-Matthieu, 11/13/2006
    - Re: Fwd: [abinit-forum] GGA pseudopotential, Matthieu Verstraete, 11/13/2006
      - Re: Fwd: [abinit-forum] GGA pseudopotential, Guillaume Dumont, 11/13/2006
        
        Re: Fwd: [abinit-forum] GGA pseudopotential, amall ramanathan, 11/15/2006
- Re: [abinit-forum] GGA pseudopotential, Martin Fuchs, 11/16/2006
  - Re: [abinit-forum] GGA pseudopotential, Matthieu Verstraete, 11/16/2006