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 >> > >
