Thank you very much! Le ven. 16 déc. 2022 à 15:53, BARRETEAU Cyrille <cyrille.barret...@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.barret...@cea.fr > Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > COSMICS: making molecular spintonics reality (video) > <https://youtu.be/7sadnJKS3X4>. > ------------------------------ > > ------------------------------ > *De :* imane BEZZAOUI <imane.bezza...@ump.ac.ma> > *Envoyé :* vendredi 16 décembre 2022 15:23:36 > *À :* BARRETEAU Cyrille; users@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.bezza...@ump.ac.ma> a > écrit : > >> Thank you very much. >> >> >> Le ven. 16 déc. 2022 à 14:14, BARRETEAU Cyrille <cyrille.barret...@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.barret...@cea.fr >>> Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ >>> COSMICS: making molecular spintonics reality (video) >>> <https://youtu.be/7sadnJKS3X4>. >>> ------------------------------ >>> >>> ------------------------------ >>> *De :* imane BEZZAOUI <imane.bezza...@ump.ac.ma> >>> *Envoyé :* vendredi 16 décembre 2022 13:11:26 >>> *À :* BARRETEAU Cyrille; users@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.bezza...@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.barret...@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.barret...@cea.fr >>>>> Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ >>>>> COSMICS: making molecular spintonics reality (video) >>>>> <https://youtu.be/7sadnJKS3X4>. >>>>> ------------------------------ >>>>> >>>>> ------------------------------ >>>>> *De :* imane BEZZAOUI <imane.bezza...@ump.ac.ma> >>>>> *Envoyé :* jeudi 15 décembre 2022 14:38:38 >>>>> *À :* BARRETEAU Cyrille; users@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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