Hi, I try to use the semicorestate of As from the pseudopotential database.
The published input file for the atom-programm is: pg -- file generated from As ps file tm2 As ca 0.000 0.000 0.000 0.000 0.000 0.000 6 4 4 0 2.000 0.000 #4s 4 1 3.000 0.000 #4p 4 2 0.000 0.000 #4d 4 3 0.000 0.000 #4f 2.05000 2.26000 2.21000 2.56000 0.00000 0.00000 #23456789012345678901234567890123456789012345678901234567890 Ruler Siesta tells me now, that I have to define PAO.-basis since this is a semicore-pseudo. I can't see this in the above input file. Which line does it make semicore? Thanks and regards Stephan
