[Pw_forum] MD with manual velocities and printing of updated velocities

[Venkataramana Imandi]

Dear QE users,

I checked entire manual and keywords list of pw.x, there is nowhere
information about manual entering of atomic velocities in the input file,
If necessary sometimes. Moreover, I have seen dynamics_module.f90 file, it
is shown that velocities are initialized from Maxwell-Boltzmann
distribution or random number distribution or zero velocities. So, please
make me understand,
how to give manually velocities at a particular time step. In the input
file, I am giving atomic coordinates in the angstrom units. If there is an
option to give velocities in the input file, please
tell me keywords information and what type of units I have to give for
velocities (e.g. angstroms/rydberg, Bohrs/rydberg).

In addition, in the output file, there is only updated atomic coordinates
and no updated velocities at each time step. Can you please give a comment
of the bit of code along with where to insert those bit of code in the
dynamics_module.f90 file or wherever in the code, by that I can improve to
add or doing something on the code to print updated velocities at each time
step. Please, any suggestions are necessary to me. I don't have much
command on the code, at-least I can try my level best.

I anticipated thanks for suitable answers from well-wishers.


venkataramana
PhD student
IIT Bombay
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