Dear Yuanqing Wang You should be more specific about your system if you want an answer! Give at least an input file.
Cyrille ======================== Cyrille Barreteau CEA Saclay, IRAMIS, SPEC Bat. 771 91191 Gif sur Yvette Cedex, FRANCE ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ DTU Nanotech Ørsteds Plads, building 345E DK-2800 Kgs. Lyngby, DENMARK ~~~~~~~~~~~~~~~~~~~~~~~~~~~~ +33 1 69 08 29 51 /+33 6 47 53 66 52 (mobile) (Fr) +45 45 25 63 12/ +45 28 72 55 18 (mobile) (Dk) email: [email protected] /[email protected] Web: http://iramis.cea.fr/Pisp/cyrille.barreteau/ ======================== ________________________________________ De : [email protected] [[email protected]] de la part de ＷＡＮＧ ＹＵＡＮＱＩＮＧ [[email protected]] Envoyé : jeudi 19 novembre 2015 10:06 À : [email protected] Objet : [Pw_forum] AFM calculation Dear all, I have some questions about the AFM calculations. In the examples QE gave, they use NiO with one plane of Ni spin up, with the other spin down. However, in my case, I calculate the slab model, and I just chose two atoms on the surface spin up and another two atoms on the surface spin down while there are still some atoms in the second and third layer in the up spin. So, I am not sure if this kind of random specification is reasonable or meaningful. Or, should we specify the up spin and down spin in different plane? Thank you in advance. Best regards, Yuanqing Wang _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
