[QE-users] Magnetic anisotropy energy in QE 6.3

[Marcos Veríssimo Alves]

Hello Cyrille and Paolo,

Thanks for the quick response. I was interested really about the inner
workings, which should be described in the paper that Cyrille mentioned. I
will take a look at it. The actual execution of the calculation should be
quite straightforward, from what I saw yesterday in the examples folder.

Once again, thanks to both of you for the response. If I run into any
problems I'll ask, but hopefully all will be fine.

Best,

Marcos

Em qui, 12 de jul de 2018 10:37, BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
escreveu:

> Hi Marcos
>
> The implementation of the Force Theorem has been described in the
> following paper:
> https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409
>
> The procedure is the following:
> first perform a scf calculation with scalar relativistic pseudo
> then perform  nscf calculation with fully relativistic pseudo (option
> lforcet=.true., nosym=.true') starting from previous scf charge
> (startingpot='file') with various spin orientations (theta=0,90 for example)
> Finally perform a projwfc calculation with  lforcet=.true. and the value
> of the Fermi level from the nscf calculation (same ef_0 for all
> calculations).
>
> Then you get a file with the energy decomposed over the various atoms and
> orbitals of the system..
> The anisotropy is obtained by difference between the different spin
> orientations.
>
> hope it helps..
>
> Cyrille
>
>
> ========================
> *Cyrille Barreteau*
> CEA Saclay, IRAMIS, SPEC Bat. 771
> 91191 Gif sur Yvette Cedex, FRANCE
> ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
> +33 1 69 08 38 56 /+33  6 47 53 66 52  (mobile)
> email:     cyrille.barreteau at cea.fr
> Web:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
> ========================
> ------------------------------
> *De :* users [users-bounces at lists.quantum-espresso.org] de la part de
> Paolo Giannozzi [p.giannozzi at gmail.com]
> *Envoyé :* jeudi 12 juillet 2018 10:04
> *À :* Quantum Espresso users Forum
> *Objet :* Re: [QE-users] Magnetic anisotropy energy in QE 6.3
>
> here? PP/examples/ForceTheorem_example/
>
> P.
>
> On Thu, Jul 12, 2018 at 10:01 AM, Marcos Veríssimo Alves <
> marcos.verissimo.alves at gmail.com> wrote:
>
>> Hi all,
>>
>> Browsing QE 6.3's documentation, I saw that MAE can be calculated as a
>> post-processing step to a pw.x scf calculation. What is the exact procedure
>> followed? I.e., in the post-processing calculation is the spin density
>> rotated, and then SOC is included? Is there any reference that details the
>> procedure used when the MFT is applied in Espresso?
>>
>> Best regards,
>>
>> Marcos
>>
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>
>
>
> --
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
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