[Pw_forum] Tips for vc-relax when far from equilibrium

[Paolo Giannozzi]

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
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Paolo Giannozzi, Dept of Physics, University of Udine
via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222