[Pw_forum] convergence problems in phonon calculations
giannozz at democritos.it
Sat Feb 18 15:23:29 CET 2012
On Feb 17, 2012, at 18:25 , Thomas Gruber wrote:
> [...] I use "mixing_mode='TF' ". Is this option also implemented
> for ph.x?
unfortunately not. The self-consistency in the phonon code uses an
unsophistcated Anderson (or Broyden, I don't remember) mixing.
The algorithm used in the self-consistent code is more sophisticated
and has a much better target to be minimized (an estimate on the
error on energy). Porting it to the phonon code requires some serious
Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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