[QE-users] “magnetization “ for slab surface

[Omer Mutasim]

Dear allI’m doing slab calculations for NiP2 using QE.I have checked the magnetism for bulk, and the total magnetization converged to zero , so should i set “ total-magnetization =0” for further calculation of slab & complex system( molecule + slab “ ) or i should set “nspin=1” ? Or i have to set “starting_magnetization” for both Ni & P ? What are the suitable values ? 
I’m really confused about magnetism ,  why should i set “starting-mag” for P atoms while it’s not magnetic ? I will be grateful if you resolve my confusion andtelling me the criteria for setting magnetism for such NiP2 systems.

Omer Elmutasim Research Assistant Center for Catalysis & separation Khalifa University 

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