[Pw_forum] coordinate system for forces when positions are in "crystal" coordinates
p.giannozzi at gmail.com
Thu Sep 29 15:48:31 CEST 2016
Yes, forces are always in cartesian axis. Internally they are computed in
(or maybe converted to) crystal axis in order to symmetrize them, but after
symmetrization they are brought back to cartesian axis.
On Thu, Sep 29, 2016 at 3:36 PM, Murray Daw <daw at clemson.edu> wrote:
> Are the forces always calculated in cartesian coordinates?
> Specifically, when the positions are given in “crystal” coordinates, are
> the forces in
> cartesian coordinates or “crystal” coordinates?
> Thank you.
> …Murray Daw
> MURRAY S. DAW
> R. A. Bowen Professor of Physics
> Dept of Physics & Astronomy
> Clemson University
> 202A Kinard Labs
> Clemson, SC 29634-0978
> Phone: (864)656-6702
> FAX: (864)656-0805
> e-mail: daw at clemson.edu
> website http://daw.people.clemson.edu
> Pw_forum mailing list
> Pw_forum at pwscf.org
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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