Hello,
I am learning to use MD on VASP. I am wondering if it is possible to print out velociteis or momenta of atoms at each time step. Because unitl now, I haven't found any parameters at INCAR which control this function.
Thank you very much,
MD simulation - print out velocities at each time step
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halinh
MD simulation - print out velocities at each time step
Last edited by halinh on Thu Jan 12, 2012 1:32 pm, edited 1 time in total.
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graeme
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MD simulation - print out velocities at each time step
You can calculate the velocities with finite difference from the from the trajectory (XDATCAR).
Last edited by graeme on Thu Jan 12, 2012 4:56 pm, edited 1 time in total.
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halinh
MD simulation - print out velocities at each time step
thank Graeme very much. I will try as your suggestion.
Last edited by halinh on Mon Jan 16, 2012 4:42 pm, edited 1 time in total.
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graeme
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MD simulation - print out velocities at each time step
There was a script for doing this; it probably needs to be updated, but it may be a helpful start. See:
http://theory.cm.utexas.edu/forum/viewt ... ?f=2&t=907
http://theory.cm.utexas.edu/forum/viewt ... ?f=2&t=907
Last edited by graeme on Mon Jan 16, 2012 7:57 pm, edited 1 time in total.