On Tuesday 25 December 2007 17:07, Dongdong Kang wrote: > I want to use 'md' (in pwscf) to calculate vibrational property about > some materials. but when i check the output file, there aren't ion > velocities in it. How can i get ion velocities in 'md' ?
you have to modify PW/dynamics-module.f90 so that saves somewhere the velocities (they should be in array "vel"). PWscf uses the plain verlet algorithm, not the velocity verlet. Until now nobody has felt the need to know about velocities, so they were not saved Paolo -- Paolo Giannozzi, Democritos and Udine University
