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 <nata...@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: > nata...@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 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- 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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