Dear SIESTA users, I am trying to perform some background calculations on GaN bulk (determination of lattice parameters !!). In my calculations I consider the Ga-3d electrons as a part of valence electrons (suitable pseudopotentials were generated for this purpose).I am using DZP-basis for Ga and DZ-basis for N. I tryed to perform calculations without specifying explicitely a PAO.Basis block !! (try to use the default values): the calculation was failed and I got a message according with I have to build a PAO.Basis block to include semicore states.
I tryed to design an explicit PAO.Basis block, but without success, I got the following message : "Wrong number of rc's" is anyone could provide me a PAO.Basis block for Ga (including 3d states, and incorporating polarization !!??). By the way, optimizd based functions for N(DZ) and Ga(DZP) are wellcome !!???? Thank you in advance !! Imad Découvrez le nouveau Yahoo! Mail : 250 Mo d'espace de stockage pour vos mails ! Créez votre Yahoo! Mail sur http://fr.mail.yahoo.com/
