Dear Siesta users! I have encountered a problem while trying to run siesta and I hope that someone can help me.
I am submitting a .fdf file to siesta and get the following error message: " Bad format of (n), l, nzeta line in PAO.Basis" PAO.Basis part of my fdf file is: " %block PAO.basis Ge 4 split 0.0 n=3 2 2 E 50.0 2.5 4.5 4.5 n=4 0 2 P 2 5.0 5.0 1 2 P 2 5.0 5.0 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 " I am only an undergrad and do not really understand the PAO.basis part of the .fdf file and constructed it from examples only. If anyone knows how to fix this bug, I'd really appreciate the help! Thank you! Sincerely, Gleb Ganeline University of British Columbia
