On Fri, 24 Feb 2012 11:46:38 +0100, Lorenzo Paulatto <Lorenzo.Paulatto at impmc.upmc.fr> wrote: > c. the d3.x calculation will corrupt the phonon data (if using nlcc), > store a copy of it
Update: I've just fixed this issue in the SVN version (I thought I had fixed it long ago but never did...), another temporary solution is to uncomment ! call drho_cc(-1) in d3toten.f90 at around line 270. However, with this fix, d3 will still corrupt the phonon fildrho file if you terminate it between the two calls to drho_cc bests -- Lorenzo Paulatto IdR @ IMPMC/UPMC CNRS & Universit? Paris 6 phone: +33 (0)1 44275 084 / skype: paulatz www: http://www.impmc.upmc.fr/~paulatto/ mail: 23-24/4?14 Bo?te courrier 115, 4 place Jussieu 75252 Paris C?dex 05
