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 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 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 wrote:
Dear Siesta user,
* 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?
* How to calculate displacement of each atom?
Regards,
Harsh Shah
