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