[Pw_forum] a question about the adsorption of 3d atoms on a surface with spin -polarized calculations
sufeer03 at gmail.com
Mon Jun 24 13:42:18 CEST 2013
Dear developers and users
i want to run spin -polarized calculations regarding the adsorption of 3d
atoms on some surfaces with different magnetic phases (ferromagnetic and
If i run the calculation"the relaxation of the the adsorbed 3d atoms on
the surface " without spin-polarized case until i get the equilibrium
positions of these adsorbed atoms and then, i run the calculations with
different magnetic phases with the same obtained atomic positions above .
My question is if this way right or not ?
Any suggestions will be appreciated.
Thanks in advance
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