There is a web application that generates pseudopotentials for Siesta: http://www.tddft.org/programs/octopus/wiki/index.php/Pseudopotentials. It seems to be much easier than atom to carry out this task.
Regards, Roberto 2008/1/24, Bozidar <[EMAIL PROTECTED]>: > Dear Mohammad, > > there was a question about pseudopotential for platinum before. I think > Javier Junquera gave an input for the ATOM program > to create LDA pseudopotential for platinum and also a basis set for > platinum. So here it is: > > INPUT FOR ATOM: > > pe Platinum > > tm2 > > n=Pt c=car > > 0.0 0.0 0.0 0.0 0.0 0.0 > > 12 4 > > 6 0 1.00 0.00 > > 6 1 0.00 0.00 > > 5 2 9.00 0.00 > > 5 3 0.00 0.00 > > 2.35 2.50 1.24 2.35 0.0 1.7 > > > and basis set: > > %block PAO.Basis > > Pt 3 0.06506 > > n=6 0 2 E 35.28484 6.29031 > > 6.85818 5.34263 > > 1.00000 1.00000 > > n=6 1 1 E 10.02220 2.26448 > > 7.56445 > > 1.00000 > > n=5 2 2 E 30.91888 6.56288 > > 7.13150 5.56464 > > 1.00000 1.00000 > > %EndBlock PAO.Basis > > > When you use ATOM, be careful about the format of the input file, it is > quite rigid. > > Good luck > > Bozidar > -- "If I have seen farther than others it is because of a myopia surgery."
