Dear Karim, thank you for your advice,did you mean is: %block PAO.BasisSizes Ga SZ N DZP %endblock PAO.BasisSizes
Best regards, Reyhaneh --- On Wed, 10/19/11, karim rezouali <rezoual...@yahoo.fr> wrote: From: karim rezouali <rezoual...@yahoo.fr> Subject: Re : [SIESTA-L] GaN PAO.Basis block To: siesta-l@uam.es Date: Wednesday, October 19, 2011, 4:49 AM Dear, Just add a quite short single zeta for the core electrons (3d). Hope this helps, Karim Dear siesta users, I am trying to generate a DZP PAO basis for GaN while including semicore states: Ga(3d 4s 4p),but something is wrong.i checked mail archive but can not find a good solution. The error is:
