I also have some questions about the semicore pseudo potential and basis.
You know, generally, when we generate a psf, we can use the Default DZP basis to check whether or not the psf is good enough by checking the standard band (for examle, got from LAPW calculation), and also calculate the lattice constant,compard with the experimental data. However, if we generate a semicore psf, we have also to specify the basis set ourself. How to make sure the basis you specify is the good one? So, any tricky things here? Thank you! On 1/23/07, karim rezouali <[EMAIL PROTECTED]> wrote:
Dear siesta Users, I need a pseudopotential (and basis-set) for zinc with semicore states. Thank you in advance K.Rezouali ___________________________________________________________________________ Découvrez une nouvelle façon d'obtenir des réponses à toutes vos questions ! Profitez des connaissances, des opinions et des expériences des internautes sur Yahoo! Questions/Réponses http://fr.answers.yahoo.com
