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

[Paolo Giannozzi]

Hi Natalie

I am not aware of any way to monitor the velocities during a MD run with
the PWscf code. It uses plain Verlet (not velocity Verlet) and this is
likely the reason why velocities are a little bit neglected. Thank you for
the info about the existence of "ion_velocities='from_input'". I just added
it to the documentation. Does anybody know about the units for velocities?
Should be Ry a.u., can anybody confirm?

Paolo

On Thu, May 21, 2020 at 3:29 AM Holzwarth, Natalie <natalie at wfu.edu> wrote:

> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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