On Dec 28, 2006, at 18:21 , Eduardo Ariel Menendez P wrote: > I think that wfc_extrapolation acts only for the first self-consistent > iteration at any ionic configuration [...] > pot_extrapolation influences the guess for the potential, then it > has a > direct influence on the number of iterations needed for self- > consistency.
in principle correct, but since the first diagonalization is often performed with a rather large threshold, the output wavefunction will often have enough "memory" of the input one to influence self-consistency (according to Murphy's law, in a negative way). The ideal combination would be extrapolation of the wavefunctions + extrapolation of the potential + a wise choice of the diagonalization threshold; of course if the ionic steps are small enough Paolo --- Paolo Giannozzi, Democritos and University of Udine, Italy
