[Pw_forum] Calculation not converging (Ari Paavo Seitsonen)

[Ari Paavo Seitsonen]

Dear Elliot,

  Why would the magnetisation be exactly an integer, and this at all the
iterations (and the absolute magnetisation much, much larger, even if the
metal is supposed to be ferromagnetic)? Well, I would start by checking if
there are enough Kohn-Sham states to occupy all the fully or fractionally
occupied orbitals/bands of the majority spins. How many states and
electrons do you have in your system, how large do you expect your
magnetisation to be (from the known values of magnetisation of Ni) and do
all those electrons fit to the number of chosen bands?

    Greetings from Paris,

       apsi

2015-03-30 15:14 GMT+02:00 Elliot Menkah <elliotsmenkah at yahoo.com>:

>  On 03/30/2015 10:00 AM, pw_forum-request at pwscf.org wrote:
> > Re: Calculation not converging (Ari Paavo Seitsonen)
> Thank you Ari but what bell does
>
> "      total magnetization       =    20.00 Bohr mag/cell"
>
> ring?
>
> Any lead information please, Thank you very much.
> I appreciate your help.
>
>
> --
> Elliot S. Menkah
> Research Student - Computational Chemistry/ Computational Material Science
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah UNiversity of Sci. and Tech.
> Kumasi
> Ghana
>
> Tel: +233 243-055-717
>
> Alt Email: elliotsmenkah at gmail.com
>            elliotsmenkah at hotmail.com
>
>
>
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-- 
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  Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
  Ecole Normale Supérieure (ENS), Département de Chimie, Paris
  Mobile (F) : +33 789 37 24 25    (CH) : +41 79 71 90 935
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