[Pw_forum] starting magnetization in DFT+U calculation

[Krishnaiah Kallamadi]

How can i find the starting magnetization value for Fe2O3 in DFT+U
calculations?

On Mon, Oct 12, 2015 at 6:51 PM, Giuseppe Mattioli <
giuseppe.mattioli at ism.cnr.it> wrote:

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> Dear K. Krishna
>
>    +--------------------------------------------------------------------
>    Variable:       starting_magnetization(i), i=1,ntyp
>
>    Type:           REAL
>    Description:    starting spin polarization on atomic type 'i' in a spin
>                    polarized calculation. Values range between -1 (all
> spins
>                    down for the valence electrons of atom type 'i') to 1
>                    (all spins up). Breaks the symmetry and provides a
> starting
>                    point for self-consistency. The default value is zero,
> BUT a
>                    value MUST be specified for AT LEAST one atomic type in
> spin
>                    polarized calculations, unless you constrain the
> magnetization
>                    (see "tot_magnetization" and
> "constrained_magnetization").
>                    Note that if you start from zero initial magnetization,
> you
>                    will invariably end up in a nonmagnetic (zero
> magnetization)
>                    state. If you want to start from an antiferromagnetic
> state,
>                    you may need to define two different atomic species
>                    corresponding to sublattices of the same atomic type.
>                    starting_magnetization is ignored if you are performing
> a
>                    non-scf calculation, if you are restarting from a
> previous
>                    run, or restarting from an interrupted run.
>                    If you fix the magnetization with "tot_magnetization",
>                    you should not specify starting_magnetization.
>                    In the spin-orbit case starting with zero
>                    starting_magnetization on all atoms imposes time
> reversal
>                    symmetry. The magnetization is never calculated and
>                    kept zero (the internal variable domag is .FALSE.).
>    +--------------------------------------------------------------------
>
> HTH
> Giuseppe
>
> On Monday, October 12, 2015 06:32:06 PM you wrote:
> > what value can i give as starting magnetization for Fe2O3 in DFT+U
> > calculations. can i give any random value?
> >
> >
> >
> >
> >
> > Thanks and Regards,
> > K.Krishna
> > JRF, CSIR-SERC
> > India
>
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>
>    Giuseppe Mattioli
>    CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
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