[Pw_forum] Calculation not converging

[Ari Paavo Seitsonen]

Dear Elliot,

  Does this line ring any bell?

"      total magnetization       =    20.00 Bohr mag/cell"

Please check the number of Kohn-Sham states/bands, maybe that might help.
(The cut-off energies are maybe also higher than necessary; and if needed,
I once went down to 0.1 for the mixing)

    Greetings from Sunny Montrouge,

       apsi

2015-03-29 10:47 GMT+02:00 Elliot Menkah <elliotsmenkah at yahoo.com>:

> Hi Everyone,
> I run a full relaxation calculation of a reconstructed cell of a 2x2
> super-cell 6-atomic layer Ni-110 surface and it did not converge.
> I then increased the nstep to 100 and the electron_maxstep to 150 but
> still did not converge.
>
> How can I achieve convergence with the input configuration?
>
> Do I have to increase the electron_maxstep further?
>
>
> Please find below content of input file and a portion of the output file.
>
> --------------------------------------------------------------------------
> &CONTROL
> ...



> ----------------------------------------------------------------------
> ----------------------------------------------------------------------
>
>
>
> OUTPUT File
> ----------------------------------------------------------------------
>
> ...
>    This run was terminated on:  20:58:36  26Mar2015
>
>
> =------------------------------------------------------------------------------=
>    JOB DONE.
>
> =------------------------------------------------------------------------------=
>
>
>
>
> Thank you.
>
> Regards,
>
> Elliot.
>
> --
> 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
>
> --
> 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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-- 
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
  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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