[Wien] Spin densities in up and down cases

[pachineela rambabu]

Dear Sir, I want to calculate spin contamination from wien2k as suggested
in the paper "The Journal of Chemical Physics 126, 214104 (2007).

Thanks,

On Sat, Apr 18, 2020, 20:08 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:

> If this is rho_up-rho_down​ that you want to integrate, then this is the
> spin magnetic moment.
>
> When a calculation is finished, the integral of spin magnetic moment is
> printed in case.scf.
>
> :MMTOT is for the unit cell
>
> :MMI001, :MMI002, etc. are for the atomic spheres
>
> :MMINT is in the interstitial region
>
>
> ------------------------------
> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
> pachineela rambabu <rams.hcu at gmail.com>
> *Sent:* Saturday, April 18, 2020 3:21 PM
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] Spin densities in up and down cases
>
> Dear Tran, thank you very much for the reply. I want to find the spin
> densities difference and integrate the difference up to difference less
> than zero.
>
> thanks,
>
> On Sat, Apr 18, 2020, 18:47 Tran, Fabien <fabien.tran at tuwien.ac.at> wrote:
>
>> The files case.clmup and case.clmdn ​contain the up and down electron
>> densities.
>>
>> But without knowing what you want to do, we can not help you more.
>>
>>
>> ------------------------------
>> *From:* Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of
>> pachineela rambabu <rams.hcu at gmail.com>
>> *Sent:* Saturday, April 18, 2020 3:02 PM
>> *To:* A Mailing list for WIEN2k users
>> *Subject:* [Wien] Spin densities in up and down cases
>>
>> Dear wien2k,
>>                        I want to get spin up and down density files from
>> wien2k. How to get them.
>>
>> Thanks,
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>>
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