Re: [SIESTA-L] Tips for symmetry?
Dear Ben, use GeometryConstraints together with constr.f file where you can code your symmetry constraints. You have to recompile the code then you have automatically a symmetry constrained relaxation. Lev Kantorovich's package can be very useful to construct the relevant constr.f file that can be freely downloaded from the web. Yours, Adam Gali Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és Department of Atomic Physics, Gazdaságtudományi Egyetem, Budapest University of Technology Atomfizika Tanszék and Economics Budapest, Budafoki út 8., Budafoki út 8., H-, Budapest, Hungary telefon: 463-1580telephone: [36]-(1)-463-1580 fax: 463-4357fax: [36]-(1)-463-4357 e-mail: ag...@eik.bme.hu http://www.fat.bme.hu/old/homepages/galia/index.en.phtml
Re: [SIESTA-L] Tips for symmetry?
There's also the GridCellSampling block that is intented for this, too. 2009/6/25 David Strubbe > 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 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 >> > >
Re: [SIESTA-L] Tips for symmetry?
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 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 >
