Thanks. Is there any particular software I can use for this?
On Sat, 30 Jun 2018, 3:07 pm Mehdi Shamekhi, <[email protected]> wrote: > Define two matrix, first one the relaxed atom coordinates and second one > the initial atom coordinates. > > The differential will be the displacement of each atom. > > _______________________ > > Mehdi Shamekhi > MSc student of Electrical Engineering > Department of Electrical Engineering > University of Zanjan, Zanjan, Iran > > > > On Fri, Jun 29, 2018 at 00:33, Harsh Shah <[email protected]> wrote: > > Thanks, I got the first part. > > Can you please elaborate on how can I find displacement by differential of > .fdf and .out coordinates. > > > > On Wed, Jun 27, 2018 at 3:05 PM Mehdi Shamekhi <[email protected]> > wrote: > > Hello > > In the last SCF of each CG step the dDmax must be less than what you have > defined in your .fdf file. > > dDmax is the DM.Tolerance. > > If it is less than the value you put in the .fdf file it has been > converged. > > outcoor: Relaxed or unrelaxed atomic coordinates is at the end of .out > file where you can find the atom displacement by differential of .fdf and > .out coordinates. > > Regards, > Mehdi > > _______________________ > > Mehdi Shamekhi > MSc student of Electrical Engineering > Department of Electrical Engineering > University of Zanjan, Zanjan, Iran > > > > On Wed, Jun 27, 2018 at 00:42, Harsh Shah <[email protected]> wrote: > > Dear Siesta user, > > 1. How can I determine whether first energy minimization of a file has > converged or not and it has achieved force tolerance? I mean how can I know > from the output file/log file or any other file, if it has converged or not > and achieved the tolerance? > 2. How to calculate displacement of each atom? > > Regards, > Harsh Shah > > > >
