On Oct 7, 2009, at 3:08 , Brad Malone wrote: > extrapolated charge 6.83616, renormalised to 8.00000
do not use either wavefunction or potential extrapolation other than the default together with bfgs. You might also try damped dynamics with a relatively small time step in extreme cases Paolo --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
