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 work. P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
