[Pw_forum] AFM calculation

BARRETEAU Cyrille cyrille.barreteau at cea.fr
Thu Nov 19 10:13:55 CET 2015

Dear Yuanqing Wang

You should be more specific about your system if you want an answer!
Give at least an input file.


Cyrille Barreteau
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De : pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] de la part de WANG YUANQING [yuanqing.wang at riken.jp]
Envoyé : jeudi 19 novembre 2015 10:06
À : pw_forum at pwscf.org
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

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