Re: [Pw_forum] adding a force term by hand

2014-11-26 Thread Nossa, Javier
Dear Paolo, Thanks for your replay. On Wed, Nov 26, 2014 at 11:59 AM, Paolo Giannozzi 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

Re: [Pw_forum] adding a force term by hand

2014-11-26 Thread Paolo Giannozzi
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 calcu

[Pw_forum] adding a force term by hand

2014-11-25 Thread Nossa, Javier
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