On Fri, 24 Feb 2012 03:29:07 +0100, Giuseppe Romano <romanog at mit.edu> wrote: > I'm computing the anharmonic scattering time for bulk Silicon. While pw > and > ph work as expected, d3 crashes. It seems there is some missing > parameter. Is "fild0rho" necessary? Below are the scripts.
Dear Giuseppe, there are several things missing in your calculation: 1. perform a pw.x calculation 2. perform a ph.x calculation at Gamma to produce fild0rho, store this file and do not overwrite it 3. another ph.x at the point q you want, this will produce fildrho 4. d3.x calculation with fildrho and fild0rho both set, and of course the point specified at the end of the input file -- notes -- a. step 2 and 3 MUST be done in this orther b. the d3 calculation MUST follow step 4 with no other calculations in between c. the d3.x calculation will corrupt the phonon data (if using nlcc), store a copy of it There is an example somewhere, it is example14 in QE 4.3.2, which pretty much shows the procedure. 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