Greetings,
I am trying to understand a detail of the D3 suite. Some literature suggests that it can be used to calculate the decay of phonons at any q-point. Looking at the code and at the inpt required by d3.x though, my first interpretation is that it works for Gamma phonon decaying through a q,-q channel. In the calculation of force constant derivatives, the d3.x program requires the perturbed densities at q0=0 and at the q of the decay channel, producing V^(3)(0,q,-q) . To calculate V^(3)(k,q,k-q), does it make any sense to input fildrho given by a calculation at q, and fild0rho given by a calculation at k? The calculation seems to work but I am not sure whether it is meaningful, i.e., whether this can be used to calculate the decay of a k-point phonon through q and a k-q phonons. Thank you for any hint. --Stefan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121130/69cd5821/attachment.html
