[QE-users] the magnetic anisotropy energy

[imane BEZZAOUI]

Dear Cyrille,

Thank you for the information. I'm gonna try.

I beg to be excused!
 I have another question, I would calculate or plot the pics of the
resonance, the coupling of d-orbital-adatom with the sp-band surface atoms
using quantum espresso ( my study based on the article: PHYSICAL REVIEW B
73, 195421 (2006) ), I already calculate the PDOS and DOS but didn't get
right the pics of the resonance. Most of the authors calculated it using
the KKR method based on full-potential, I couldn't find any article using
the quantum espresso method for this study,  is it because can not
calculate with pseudopotential?

Thank you.

 lounis2006.pdf
<https://drive.google.com/file/d/15DsRV41vQFmDEOtaKDCcb6cXvp-thBOq/view?usp=drive_web>


Le jeu. 15 déc. 2022 à 15:48, imane BEZZAOUI <imane.bezzaoui at ump.ac.ma> a
écrit :

> Dear Cyrille,
>
> Thank you for the information. I'm gonna try.
>
> I beg to be excused!
>  I have another question, I would calculate or plot the pics of the
> resonance, the coupling of d-orbital-adatom with the sp-band surface atoms
> using quantum espresso ( my study based on the article: PHYSICAL REVIEW B
> 73, 195421 (2006) ), I already calculate the PDOS and DOS but didn't get
> right the pics of the resonance. Most of the authors calculated it using
> the KKR method based on full-potential, I couldn't find any article using
> the quantum espresso method for this study,  is it because can not
> calculate with pseudopotential?
>
> Thank you.
>
>
> Le jeu. 15 déc. 2022 à 14:48, BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
> a écrit :
>
>> Dear Imane
>>
>>
>> Each system is a bit specific and you should test the variation of MAE
>> with respect to the number of  (scf and nscf) k-points.
>>
>> nscf k-points is probably the most crucial since it involves SOC.
>>
>> For a simple surface I would say that a minimum of 70x70 kpoints is
>> necessary.
>>
>> But you should really plot MAE(nk).
>>
>>
>> Please sign your posts.
>>
>>
>> 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
>> Website:     http://iramis.cea.fr/Pisp/cyrille.barreteau/
>> COSMICS: making molecular spintonics reality (video)
>> <https://youtu.be/7sadnJKS3X4>.
>> ------------------------------
>>
>> ------------------------------
>> *De :* imane BEZZAOUI <imane.bezzaoui at ump.ac.ma>
>> *Envoyé :* jeudi 15 décembre 2022 14:38:38
>> *À :* BARRETEAU Cyrille; users at lists.quantum-espresso.org
>> *Objet :* the magnetic anisotropy energy
>>
>>  Dear Cyrille
>> I would calculate the magnetic anisotropy energy (MAE)  as a function of
>> the number of atomic layers N using the force theorem in quantum espresso
>> for Fe/Au(111). I already, know the steps of how to calculate it, but how
>> do I get the right magnetic anisotropy energy  .there are convergence tests
>> for K-points in scf and nscf ? and how I chose the K-points in scf
>> calculation
>>
>>
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