[DFTB-Plus-User] spin polarized calculations

[toufik esssakhri]

Hello Ben,
Thank you
I checked both FM and AFM alignments with the corresponding UnpairedElectrons and both converge to NM
I am testing which ordering would be most preferred for my system.
Maybe starting with fixed spin then relaxing it would help. I will give it a try

Regards
Toufik

________________________________
De : DFTB-Plus-User <dftb-plus-user-bounces at mailman.zfn.uni-bremen.de> de la part de Ben Hourahine <benjamin.hourahine at strath.ac.uk>
Envoyé : vendredi 28 mai 2021 09:23
À : dftb-plus-user at mailman.zfn.uni-bremen.de <dftb-plus-user at mailman.zfn.uni-bremen.de>
Objet : Re: [DFTB-Plus-User] spin polarized calculations

Hello Toufik,


Are you setting the initial total spin, UnpairedElectrons, non-zero (or is this system anti-ferromagnetic)?


What has worked for me in the past for 'difficult systems' is to initially turn off RelaxTotalSpin and calculate for a fixed number of spins (as this will definitely break the symmetry, but not necessarily to the correct pattern). You can then try restarting from the saved charges and enable RelaxTotalSpin.


Regards


Ben


On 28/05/2021 08:42, toufik esssakhri wrote:

CAUTION: This email originated outside the University. Check before clicking links or attachments.

Hello all,

I am performing spin polarized calculations for some magnetic systems. All my calculations relax to an unpolarized systems (NM) which is not consistent to DFT and experimental results.

Note that I am setting RelaxTotalSpin to yes in order to break spin symmetry and  I am using SpinPerAtom initialization.

Any idea?

Thank you

Best regards

Toufik




_______________________________________________
DFTB-Plus-User mailing list
DFTB-Plus-User at mailman.zfn.uni-bremen.de<mailto:DFTB-Plus-User at mailman.zfn.uni-bremen.de>
https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user


--
         Dr. B. Hourahine, Senior lecturer
            SUPA, Department of Physics,
             University of Strathclyde,
              John Anderson Building,
         107 Rottenrow, Glasgow G4 0NG, UK.
 +44 141 548 2325, benjamin.hourahine at strath.ac.uk<mailto:benjamin.hourahine at strath.ac.uk>

 The Department is a partner in SUPA, the Scottish
           Universities Physics Alliance
The University of Strathclyde is a charitable body,
      registered in Scotland, number SC015263
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://mailman.zfn.uni-bremen.de/pipermail/dftb-plus-user/attachments/20210528/d6d0d608/attachment-0001.htm>