[QE-users] the magnetic anisotropy energy

[BARRETEAU Cyrille]

Read

https://www.quantum-espresso.org/Doc/INPUT_PP.html

and run  examples in the PP/examples directory


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 : vendredi 16 décembre 2022 15:23:36
À : BARRETEAU Cyrille; users at lists.quantum-espresso.org
Objet : Re: the magnetic anisotropy energy

Dear Cyrille,

Thank you for the information.

Can you guide me or tell me the steps how to calculate the LDOS using pp.x , I didn't find any tutorial in the quantum espresso guide.

thank you.


Le ven. 16 déc. 2022 à 14:20, imane BEZZAOUI <imane.bezzaoui at ump.ac.ma<mailto:imane.bezzaoui at ump.ac.ma>> a écrit :
Thank you very much.


Le ven. 16 déc. 2022 à 14:14, BARRETEAU Cyrille <cyrille.barreteau at cea.fr<mailto:cyrille.barreteau at cea.fr>> a écrit :

I did not read the paper in details but their analysis is mainly based on LDOS (in vacuum above adatom) and not PDOS (projected on atomic orbitals).

LDOS can be obtained with QE via pp.x.



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<mailto: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<mailto:imane.bezzaoui at ump.ac.ma>>
Envoyé : vendredi 16 décembre 2022 13:11:26
À : BARRETEAU Cyrille; users at lists.quantum-espresso.org<mailto:users at lists.quantum-espresso.org>
Objet : Re: the magnetic anisotropy energy

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.

[https://ssl.gstatic.com/docs/doclist/images/icon_10_generic_list.png] 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<mailto: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<mailto: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<mailto: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<mailto:imane.bezzaoui at ump.ac.ma>>
Envoyé : jeudi 15 décembre 2022 14:38:38
À : BARRETEAU Cyrille; users at lists.quantum-espresso.org<mailto: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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