[DFTB-Plus-User] spin polarized calculations

Ben Hourahine benjamin.hourahine at strath.ac.uk
Fri May 28 10:23:18 CEST 2021


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
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>
> 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
>
>
>
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