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 <[email protected]> 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 <[email protected]> > 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: [email protected] >> Website: http://iramis.cea.fr/Pisp/cyrille.barreteau/ >> COSMICS: making molecular spintonics reality (video) >> <https://youtu.be/7sadnJKS3X4>. >> ------------------------------ >> >> ------------------------------ >> *De :* imane BEZZAOUI <[email protected]> >> *Envoyé :* jeudi 15 décembre 2022 14:38:38 >> *À :* BARRETEAU Cyrille; [email protected] >> *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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