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.
Paolo On Thu, Sep 29, 2016 at 3:36 PM, Murray Daw <[email protected]> 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: [email protected] > website http://daw.people.clemson.edu > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- 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
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
