Hello Cyrille and Paolo, Thanks for the quick response. I was interested really about the inner workings, which should be described in the paper that Cyrille mentioned. I will take a look at it. The actual execution of the calculation should be quite straightforward, from what I saw yesterday in the examples folder.
Once again, thanks to both of you for the response. If I run into any problems I'll ask, but hopefully all will be fine. Best, Marcos Em qui, 12 de jul de 2018 10:37, BARRETEAU Cyrille <[email protected]> escreveu: > Hi Marcos > > The implementation of the Force Theorem has been described in the > following paper: > https://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.205409 > > The procedure is the following: > first perform a scf calculation with scalar relativistic pseudo > then perform nscf calculation with fully relativistic pseudo (option > lforcet=.true., nosym=.true') starting from previous scf charge > (startingpot='file') with various spin orientations (theta=0,90 for example) > Finally perform a projwfc calculation with lforcet=.true. and the value > of the Fermi level from the nscf calculation (same ef_0 for all > calculations). > > Then you get a file with the energy decomposed over the various atoms and > orbitals of the system.. > The anisotropy is obtained by difference between the different spin > orientations. > > hope it helps.. > > 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] > Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ > ======================== > ------------------------------ > *De :* users [[email protected]] de la part de > Paolo Giannozzi [[email protected]] > *Envoyé :* jeudi 12 juillet 2018 10:04 > *À :* Quantum Espresso users Forum > *Objet :* Re: [QE-users] Magnetic anisotropy energy in QE 6.3 > > here? PP/examples/ForceTheorem_example/ > > P. > > On Thu, Jul 12, 2018 at 10:01 AM, Marcos Veríssimo Alves < > [email protected]> wrote: > >> Hi all, >> >> Browsing QE 6.3's documentation, I saw that MAE can be calculated as a >> post-processing step to a pw.x scf calculation. What is the exact procedure >> followed? I.e., in the post-processing calculation is the spin density >> rotated, and then SOC is included? Is there any reference that details the >> procedure used when the MFT is applied in Espresso? >> >> Best regards, >> >> Marcos >> >> _______________________________________________ >> users mailing list >> [email protected] >> https://lists.quantum-espresso.org/mailman/listinfo/users >> > > > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
