Use the attached script to diagnose the eggbox effect.
You can also use *grid sampling. *Add following lines to your .fdf file
%block GridCellSampling
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
%endblock GridCellSampling
care should be taken that grid sampling will need to be modified as per the
system.
I hope it will help. Best regard.....On Mon, Nov 12, 2012 at 8:24 AM, 毛飞 <[email protected]> wrote: > Hi, all**** > > ** ** > > Have you ever met the eggbox effect problem before when you do the > geometry optimization with Siesta, and how do you fix it. **** > > ** ** > > When I optimize the geometry of graphene which is absorbed with a Mg （ > Magnesium） atom, I encounter the problem, In my case, the value of Max > force vibrates up and down, which do not go to convergence. I learn to > the user’s guide, it is said that it may fix the problem just by defining > the variable FilterCutoff, but I do not know how to define the suitable > value for that variable (As I know, it should lower than the MeshCutoff. In > my case, the MeshCutoff is 360 Ry, so how about the FilterCutoff? I have > attached the input file and output file).**** > > ** ** > > Any comment or suggestion is appreciated. Thank you.**** > > ** ** > > Fei Mao**** > > Beijing Normal University, China**** > > > >
eggbox_checker.py
Description: Binary data
