Page 1 of 1
potentials for copper
Posted: Wed Jan 23, 2013 6:35 am
by priyagoud
I have a doubt in potentials of copper, from vasp the copper potentials is defined for 11 electrons as d10 p1,where as elctronic configuation is 3d10 4s1, why it is defined like that,and when Iam plotting PDOS for copper I could see all the 3 orbitals contribution i.e for s,p and d.
potentials for copper
Posted: Wed Jan 23, 2013 4:45 pm
by admin
The electronic configuration of an atom used to develop POTCAR is chosen i a way to reproduce properties of solids (periodic compounds). I guess you are observing s,p,d components in metallic copper?? Contributions from s,p,d (i.e. also from levels which are in atom not occupied) are because of hybridization in solids.