[Pw_forum] Pd pseudopotential

[Christopher Heard]

Hello all,

I want to do some structure relaxations on Pd particles, and I noticed all the available pseudopotentials have electronic configuration d9s1.  I would have thought d10 is more likely, and am worried as to whether I will therefore have to treat all calculations as openshell, with either a fixed tot_magnetization, or worse, with full magnetic convergence with a guess at starting_magnetization.

Both will slow me down a lot, and I'd rather not have to.  
Does anyone know, firstly if indeed I will have to do these magnetic calculations, and secondly, why d9s1 should be more stable than closed shell?

Thanks,
Chris 

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PhD student,
University of Birmingham, UK
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