On Nov 7, 2012, at 6:48 , Simon Zapalowicz wrote: > I used projwfc.x , and I noticed that the orbital contributions > have all positive values.
they are square moduli of the coefficients > Is there a possibility to see the signs +/-, which would correspond > to bonding/antibonding orbitals? I think you have to look into code "PP?src/projwfc.f90" and modify it. Have a look at function "projwave", where array proj is filled. The case without symmetrization (lsym=.false.) should be straightforward. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
