[Pw_forum] Mg pseudopotential

Stefano de Gironcoli degironc at sissa.it
Mon Feb 28 10:34:34 CET 2005

Aritz Leonardo wrote:

> Hi,
> 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 
> bit.
> 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.
best regards,

> thanks
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum

More information about the users mailing list