I see, cp.x can calculate projections over atomic wavefunctions but it doesn't do it proeprly for the spin-polarized case
> Second question: let us look at the first eigenvalue row > > 0.6212 (contribution of the 2s orbital of atom 1 of species 1?) > 0.6212 (contribution of the 2s orbital of atom 2 of species 1?) > 0.1942 (contribution of the 2p(m1) orbital of atom 1 of species 1?) > 0.1942 (contribution of the 2p(m1) orbital of atom 2 of species 1?) > 0.0905 ... > 0.0905 ... > 0.2369 ... > 0.2369 ... > > Is my guess correct? it is. "Projwfc.x" uses a more explicit format P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
