[QE-users] the magnetic anisotropy energy

[imane BEZZAOUI]

Thank you very much!

Le ven. 16 déc. 2022 à 15:53, BARRETEAU Cyrille <cyrille.barreteau at cea.fr>
a écrit :

> 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> a
> écrit :
>
>> Thank you very much.
>>
>>
>> Le ven. 16 déc. 2022 à 14:14, BARRETEAU Cyrille <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
>>> 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 13:11:26
>>> *À :* BARRETEAU Cyrille; 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.
>>>
>>>  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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