Dear Karim, I have just tryed it but I got the previous error message,but when i tested: %block PAO.BasisSizes Ga SZ N DZP %endblock PAO.BasisSizes things seem to gone right !!
what is your opinion? --- On Wed, 10/19/11, karim rezouali <rezoual...@yahoo.fr> wrote: From: karim rezouali <rezoual...@yahoo.fr> Subject: Re: Re : [SIESTA-L] GaN PAO.Basis block To: siesta-l@uam.es Date: Wednesday, October 19, 2011, 6:59 AM Reyhaneh, Try with the following PAO basis: The values will be generated from the appropriate default values. The radii will be obtained from PAO.EnergyShift or from PAO.SplitNorm. For more details, see SIESTA manual (section 6.3.3 Size of the basis set). # PAO.BasisSizes DZP %block PAO.Basis Ga 3 n=4 0 2 0.000 0.000 1.000 1.000 n=4 1 2 P 1 0.000 0.000 1.000 1.000 n=3 2 1 0.000 0.000 1.000 1.000 N 2 n=2 0 2 0.000 0.000 1.000 1.000 n=2 1 2 P 1 0.000 0.000 1.000 1.000 %endblock PAO.Basis Good luck, Karim Dear Karim, thank you for your advice,did you mean is: %block PAO.BasisSizes Ga SZ N DZP %endblock PAO.BasisSizes Best regards, Reyhaneh
