[DFTB-Plus-User] No/NiO slako file

MF foster362 at gmail.com
Thu Apr 16 18:56:31 CEST 2020


Hi,

Does anyone have or know where I can get Nickel slater-koster files that work with mio or 3ob? I know there is Ni slako files in trans3d but I want to model a Ni surface with organic molecules on the surface and the trans3d parameters were not designed for bulk/surfaces.

Thanks for any input

Sent from my iPhone


More information about the DFTB-Plus-User mailing list