[Pw_forum] adding a force term by hand

Nossa, Javier jnossa at carnegiescience.edu
Tue Nov 25 14:51:18 CET 2014


Dear Users and developers,

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.

Could you please point out where is the right place/subroutine to add this
term.

Thank you very much.


-- 
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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