On 07/13/2010 10:32 AM, jiayudai wrote: > > >> is there any way to specify initial velocities for a MD run? From what I >> see,>only thermalization or zero velocites are possible. > > If you are using pwscf to do the MD simulations, you can find the initial > velocities in "dynamics_modulate.f90" file, where the thermalization is > inlcuded. That is to say, the initial velocity has been set according to the > Maxwell-Boltzman distribution. If you want to use some other methods, you can > change the code. > > Jiayu > ---------------- The CPV code has an option to read atomic velocities from input. However, it has never been clear to me in which units one should enter the velocities.
Davide -- +----------------------------------------------------------+ Davide Ceresoli <davide.ceresoli at materials.ox.ac.uk> University of Oxford - Department of Materials Parks Road, Oxford OX1 3PH, United Kingdom Phone: +44-1865-612793 Mobile:+44-7767-091256, +39-347-1001570 Skype: dceresoli +----------------------------------------------------------+
