There's also the GridCellSampling block that is intented for this, too.

2009/6/25 David Strubbe <dstru...@berkeley.edu>

> Ben,
>
> Your symmetry is probably not being broken by numerical noise, which is all
> that those tolerances will affect, but rather by the real-space mesh, i.e.
> the "eggbox effect."  Increase the mesh cutoff to reduce the symmetry
> breaking.  Even better, especially if your system has the symmetry of the
> lattice, make the mesh respect the symmetry of your system by e.g.
> translating the atoms to put a mesh point on the inversion center of your
> system.  Otherwise, you can always explicitly symmetrize your coordinates by
> hand after some steps, and continue from there.
>
> David Strubbe
> UC Berkeley
>
>
> On Wed, Jun 24, 2009 at 3:16 PM, Ben Martin <g.ben.mar...@gmail.com>wrote:
>
>> Hi all,
>>
>> Does anyone have any tips for getting better symmetry for geometry
>> optimizations/relaxations (MD.typeofrun CG). Right now my relaxations are
>> symmetric only to the second or third decimal place, but I would like much
>> better symmetry (like to the 6th decimal place).
>>
>> I have tried making the DM.tolerance = 10^-7 and DM.EnergyTolerance =
>> 10^-7, but that doesn't seem to help much. Does anyone have any tips for
>> getting really good symmetry with SIESTA?
>>
>> Thanks,
>> Ben
>>
>
>

Reply via email to