[Pw_forum] Mg pseudopotential
swblelia at sw.ehu.es
Wed Feb 23 09:48:01 CET 2005
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?
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