Hi Saikat,
First, you must have a single PAO.Basis block, namely, all species must fit in there. Second, just paste that single block into your *.fdf data file, it is safer than reading from outside. Good luck, Roberto On Fri, 2 Nov 2012, [email protected] wrote:
Dear Roberto Thanks for your reply. Yea,I have optimized the structure before. The basis.fdf contains the following parameter, that I have taken from siesta documentation. %block PAO.Basis C 3 0.01 n=2 0 2 E 69.86 4.68 6.004 4.195 1.000 1.000 n=2 1 2 E 18.95 3.78 4.995 3.100 1.000 1.000 n=3 2 1 E 16.84 0.05 4.187 1.000 %endblock PAO.Basis %block PAO.Basis H 2 0.22 n=1 0 2 E 2.07 0.00 4.971 1.771 1.000 1.000 n=2 1 1 E 0.89 0.01 4.988 1.000 %endblock PAO.Basis ------------------------------------------------------ Please suggest me for this deviation. Regards Saikat Paik
