Dear Paolo, Thanks for your replay.
On Wed, Nov 26, 2014 at 11:59 AM, Paolo Giannozzi <[email protected]> wrote: > 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- With best regards, Javier Francisco Nossa Postdoc at Geophysical Laboratory Carnegie Institution of Washington 5251 Broad Branch Road, N.W. Washington, DC 20015-1305 Tel.: 1.240.476.3993 E-mail: [email protected] <[email protected]>
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