[Pw_forum] adding a force term by hand

[Nossa, Javier]

Dear Paolo,
Thanks for your replay.


On Wed, Nov 26, 2014 at 11:59 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it>
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
>
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-- 
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: jnossa at carnegiescience.edu <dappleby at ciw.edu>
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