Hi everyone, I would like to use the PW91 Mg pseudopotential for some calculations, but I noticed something odd in the occupation listed at the beginning of the pseudopotential.
nl pn l occ Rcut Rcut US E pseu 2P 2 1 6.00 10.00000000000 2.00000000000 -3.69842610300 3S 3 0 1.00 10.00000000000 2.30000000000 -0.51455069900 3P 3 1 0.75 10.00000000000 2.00000000000 -0.23733335900 3D 3 2 0.00 10.00000000000 2.00000000000 -0.02607571400 The ground state configuration of Mg is 1s2 2p6 3s2 , however this pseudopotential uses 1s2 2p6 3s1 3p0.75 with 0.25 electrons missing. Later on in the file, it does specify the total valence as 8 electrons. Does someone know why this approach was taken in generating the pseudopotential? Is this done to provide a better pseudopotential for ionic materials where Mg will have a positive charge? Thanks, Derek -- ################################ Derek Stewart, Ph. D. Senior Research Associate http://sites.google.com/site/dft4nano/ 250 Duffield Hall Cornell Nanoscale Facility (CNF) Ithaca, NY 14853 stewart (at) cnf.cornell.edu (607) 255-2856