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, [email protected] wrote: > Message: 3 > Date: Tue, 31 May 2016 13:02:18 +0200 > From: Giovanni Cantele <[email protected]> > Subject: Re: [Pw_forum] Job not converging > To: PWSCF Forum <[email protected]> > Message-ID: <[email protected]> > 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: [email protected] [email protected] [email protected] _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
