[Wien] flip magnetic moment

[Yundi Quan]

Thanks.

On Tue, May 17, 2016 at 12:17 AM, Peter Blaha <pblaha at theochem.tuwien.ac.at>
wrote:

> Yes, this is one way of trying it. It may not always work, as the moments
> may change back (either because of the interstitial, which you cannot flip
> by this), or because it does not want to be in this state.
>
> You can also try directly in case.inst to select a configuration and hope
> it survives the scf cycle.
>
> In many cases, DFT+U is necessary anyway. Then flip the case.dmats; x orb,
> runsp -orbc; runsp -orb
>
>
>
> On 05/17/2016 08:33 AM, Yundi Quan wrote:
>
>> Hi,
>> I want to calculate the magnetic exchange J. Is it a reasonable
>> approximation to first converge to the desired magnetic state
>> self-consistently and then swap the spin up charge with the spin down
>> charge of a particular ion (case.valclmup, case.valclmdn and case.clmup,
>> case.clmdn) and do runsp_lapw -i 1 once. The energy different divided by
>> 2 (or whatever factor that comes from the Ising model) would give the
>> magnetic exchange J.
>>
>>
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>>
> --
>
>                                       P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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