[Pw_forum] Mg pseudopotential
Stefano de Gironcoli
degironc at sissa.it
Mon Feb 28 10:34:34 CET 2005
Aritz Leonardo wrote:
> I am trying to calculate surface phonons of Mg using "bhs"
> pseudopotential provided in the pwscf web. The phonon frequencies
> resulting from the calculations are too high. To improve this I think
> that it is necessary to use a PP with nonlinear correction, this way
> the equilibrium lattice constant is bigger and frequencies low down a
> Does anybody know how to obtain a norm conserving pseudo with linear
> correction which is NOT ULTRASOFT?
The pseudopotential Mg.pz-n-vbc.UPF that you can find at the pwscf web
page is a norm-conserving PP with nlcc and it has been used in a number
of systems, including thermal expansion of Mg surfaces.
look at the details item in the pseudopotential page.
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