[Pw_forum] about 'md'
giannozz at nest.sns.it
Thu Dec 27 11:39:16 CET 2007
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 Giannozzi, Democritos and Udine University
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