[Pw_forum] Pw_forum Digest, Vol 107, Issue 1

[Elliot Menkah]

Hello Giovanni,

You're right, I miscalculated the value for total_magnetization. I used
that of the slab(48 atoms: tot_magnetization=96) for the bulk(4 atoms:
which should have had a tot_magnetization of 8).
I got the system to converge though with are a gaussian smearing at 0.01
Ry with starting_magnetization.

Thank you for the help.

Kind Regards,
Elliot.

On 06/01/2016 10:00 AM, pw_forum-request at pwscf.org wrote:
> Message: 3
> Date: Tue, 31 May 2016 13:02:18 +0200
> From: Giovanni Cantele <giovanni.cantele at spin.cnr.it>
> Subject: Re: [Pw_forum] Job not converging
> To: PWSCF Forum <pw_forum at pwscf.org>
> Message-ID: <6BA83419-008C-4D25-B496-8780D7FD31A6 at spin.cnr.it>
> Content-Type: text/plain; charset=us-ascii
>
> Do you want to superimpose a total magnetisation value or you want the system to converge to the
> ground state magnetization? In the latter case, you can specify the starting_magnetization and allow pw.x
> to calculate the magnetisation by itself.
>
> I cannot understand where your value of tot_magnetization comes from. Indeed, Ni should have 10 valence electrons
> (2 s and 8 d), so even considering (that is not possible) all unpaired electrons you have at most 10*4 = 40, so how 96 is
> set up?
>
> Giovanni

-- 
Elliot S. Menkah, AMRSC
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry Lab.
Dept. of Chemistry
Kwame Nkrumah University of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: esmenkah at knust.edu.gh
           elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com