On Jan 19, 2011, at 3:02 , Fen Hong wrote: > Actually, this warning not only show up at the beginning, also > after the pseudo potential generated.
of course it does, since the code repeats the scf calculation > By the way, How can I check whether the wavefunctions are > sufficiently localized or not. look at the values or <r> and <r^2> printed in output > And I did not get the line "eps = 3.2E-16 iter = 36" sure? 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
