[QE-users] the magnetic anisotropy energy

[imane BEZZAOUI]

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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