[Pw_forum] picking ref energies for GIPAW PP's

[WILLIAM J BROUWER]

Hi All;

I apologize if this has come up before, but could someone share some wisdom on
picking
ref energies in constructing GIPAW pseudo potentials? 

I am trying to calculate NMR electric field gradients in a variety of
materials, and while
picking orbitals and cut-off radii is fairly transparent, the energies aren't
(column 5 in &testp). 

I've been adjusting them to reproduce physical items like lattice constants, is
this a sensible
way to proceed, for instance?

thanks so much!

bill brouwer
Penn State Chem 




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