[QE-users] Monitoring the ion velocities in pw.x

Holzwarth, Natalie natalie at wfu.edu
Thu May 21 03:29:09 CEST 2020


Dear quantum espresso community,
       We would like to monitor the ion velocities during an MD run  of
pw.x and cannot find appropriate key words for that in the documentation.
Would we need to modify the code in order to output the  velocities at each
time step or is there another way?      Similarly,  we think that we
figured out how to set initial velocities in the input file  by adding "
ion_velocities = 'from_input'", in the &IONS section and adding "
ATOMIC_VELOCITIES" followed by a list for each ion. We could not find this
 in the documentation, so hopefully it is correct.    It is a very nice
feature (just in case you are tracking subroutine popularities).   Thanks
kindly for advice on this.     Sincerely,     Natalie

N. A. W. Holzwarth                                       email:
natalie at wfu.edu
Department of Physics                                  web:
http://www.wfu.edu/~natalie
Wake Forest University                                 phone:
1-336-758-5510
Winston-Salem, NC 27109 USA                     office: Rm. 300 Olin
Physical Lab
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