Dear Sebastian!
My calculations convverge at each MD cycle (about 300-400 SCF cycles), but
max force oscillate (about 0.1-0.04 eV/anstrom) and I can not finish MD,
and am already at 63 cycle and the calculation cycle is still going,
although the system is quite large and contains 47 atoms. My
Just to clarify: You are doing MD, not a geometry optimisation, and you
are surprised that the forces don't go to zero? What are you trying to
find? For a minimum energy structure, you need a geometry optimisation.
In an MD simulation the total (potential+kinetic) energy should remain
constant
I'm doing geometry optimisation if I correctly set it (as I understand it's
by default)
Best Wishes, Maxim.
2013/11/22 Herbert Fruchtl herbert.fruc...@st-andrews.ac.uk
Just to clarify: You are doing MD, not a geometry optimisation, and you
are surprised that the forces don't go to zero? What
From the manual (3.1, so possibly out of date):
MD.TypeOfRun (string):
...
Default value: Verlet (CG for one-atom systems)
You want CG.
HTH,
Herbert
On 22/11/13 09:38, Максим Арсентьев wrote:
I'm doing geometry optimisation if I correctly set it (as I understand it's by
default)
Best
A fluctuation in max. forces is normal. Attached is a max. force graph of
a few CG geometry optimizations I did of isolated molecules.
Further details are in the following PDF: (keyword EggBox Effect)
http://www.home.uni-osnabrueck.de/apostnik/Lectures/SIESTA-tuto.pdf
So the lower the max. force
HI barnali, I think your output method is right.
Hui
2013/11/21 Barnali Bhattacharya barnalidgbh...@gmail.com
sir,
I am trying to calculate the dynamical matrix of benzene by using Vibra
from siesta Utility.
I have compiled both fcbuild.f and vibrator.f first and used the fcbuild
in
