On Tue, 2014-11-25 at 08:51 -0500, Nossa, Javier wrote: > I want to do a full optimization adding (by hand) the following term > eEZ*, into the force subroutine. Here e is the electron charge, E is > an external electric field (only in one direction) and Z* is the > effective charge (already calculated). I checked the code but I did > not find the right place to add it.
look at the variable "extfor" P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
