On Fri, 26 Mar 2010 12:07:15 +0100, Carlo Nervi <carlo.nervi at unito.it> wrote: > P.S.: the same happens using the atomic_doc/paw_library/input/C.in by > Lorenzo Paulatto if you modift dft='PBE' into dft='b3lyp'.
PAW does not support BLYP nor exact exchange (yet?) so don't waste your time on that. Unluckily, I have no clue about your primary question. regards -- Lorenzo Paulatto *** Note: my affiliation has changed! please send future correspondence to: <Lorenzo.Paulatto at impmc.upmc.fr> *** post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously: phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/
