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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20081203/3f0868ed/attachment.htm
