[Pw_forum] PP Generation/Conversion for Si

[Paolo Giannozzi]

On Wednesday 01 October 2003 15:03, Danilo Neuber wrote:

> I have tried to create a Si pseudopotenial with Paolo Giannozzi's
> programs ld1/trou (accepting the suggested cutoff radii) and converted
> it using ps2cp and cpmd2upf (pwscf v1.3; I've attached shell scripts
> with input parameters). [...] What's going wrong?

oops, CPMD pseudopotentials are in Hartree, UPF in Ry,
there is a factor 2 missing in cpmd2upf in the local potential...
thank you for bringing this to our attention

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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