Hi Priyanka,
You cannot generate a pesudo with two different "s" channels using the Atom code bundled with Siesta. You could, instead, generate an ionic pseudo, like 5s2 5p6 5d10 4f0. Sometime ago I tried the APE code, that allows one to generate pseudos with repeated channels but, though they claim to be compatible with Siesta, I was in fact unsuccessful: Siesta stopped at some point while reading the pseudo :-( . Best, Roberto On Mon, 4 Jun 2012, priyanka kalra wrote:
Hi dear? users
I'm working on gold clusters..but my results are not very accurate..
the psf i've generated is by using configuration 5p10 6s1...but i need psf which uses 5s2 5p6 5d10 6s1 (ECP) configuration can anyone suggest
Regards Priyanka PanjabUniversity Chandigarh India
