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- From: Xavier Gonze <gonze@pcpm.ucl.ac.be>
- To: forum@abinit.org
- Subject: Re: [abinit-forum] acell parameter and magnetisation of Nickel
- Date: Wed, 04 Jun 2003 13:53:45 +0200
homegchiche@yahoo.fr wrote:
dear users of Abinit,> pseudopotential generated with the FHI98. the result of my calculation for
Actualy I'm trying to studies the physicals properties of nickel using abinit code with LDA
the acell is 6.36 a.u
> experimental is 6.65 a.u the precison is 4% wicth not tolerable!! and
0.52U.B,
> the experimental is 0.60 U.B.
If any one can help me in pseudopotential ( the cut-off radius for s, p, d and the radius> of core correction to use to generate the pseudopotential) and also what
orbital we take as local?
Please have a look at Moroni et al Phys.Rev.B56, 15629 (1997). The LDA
error for the acell is 3%. You get 4% discrepancy, but the difference with
Moroni is likely due to convergence parameters or different LDA and/or
pseudopotential.
So, despite the fact that you do not like a discrepancy of 3%-4%, it is the
LDA
answer ! GGA is much better.
(Gian-Marco Rignanese gave me the ref)
Xavier
- acell parameter and magnetisation of Nickel, homegchiche, 06/04/2003
- Re: [abinit-forum] acell parameter and magnetisation of Nickel, mmikami, 06/04/2003
- Re: [abinit-forum] acell parameter and magnetisation of Nickel, Xavier Gonze, 06/04/2003
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