[Pw_forum] Mn doped ZnS in high spin configuration

[Duy Le]

Well, if the "high spin" is not the ground state of your system, it is
very hard to achieve.
Try tot_magnetization or constrained_magnetization to enforce the high
spin state.

BTW, starting_magnetization can not be larger than 1.
----------------------------------------------------
Duy Le
Postdoctoral Associate
Department of Physics
University of Central Florida.
Website: http://www.physics.ucf.edu/~dle


On Fri, Jun 21, 2013 at 11:26 AM, Bruno Camino <bruno.camino at hotmail.it> wrote:
> Dear all,
>
> I am trying to calculate the properties of Mn doped ZnS in its high spin
> configuration . Using the Following PP
>
>
> Zn 65.38 Zn.pbe-van.UPF
>
> S 32.065 S.pbe-van_bm.UPF
>
> Mn 54.938049 Mn.pbe-sp-van_mit.UPF
>
>
> The system converges to the high spin solution (5 unpaired electrons). When
> trying to use the norm conserving pseudo potentials
>
>
> Zn 65.38 Zn.pz-spd-hgh.UPF
>
> S 32.065 S.pz-hgh.UPF
>
> Mn 54.938049 Mn.pz-sp-hgh.UPF
>
>
> The options we are using are
>
>
> &system
>
> ibrav =12,
>
> A= 10.95828616
>
> B= 5.47914308
>
> C= 5.47914308
>
> cosAB =0.,
>
> cosAC =0.,
>
> cosBC =0.,
>
> nat = 16,
>
> ntyp = 3,
>
> ecutwfc = 150.0,
>
> force_symmorphic= .true.,
>
> occupations='smearing', smearing='gauss', degauss=0.005,
>
> nspin = 2
>
> starting_magnetization(3)=5.00
>
> /&end
>
>
> &electrons
>
> diago_full_acc=.true.,
>
> conv_thr = 1.0d-5
>
> mixing_beta= 0.55
>
>
>
> I can only achieve the low spin solution or a non magnetic system.
>
> Can someone tell me how to achieve the high spin solution?
>
> Thank you in advance
>
>
> Bruno Camino
>
> Università degli Studi di Torino
>
>
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