Hi everyone, I am try to run geometry relaxation for a CoS slab. However, forces keep oscillating around 0.5 eV/Ang and never reach convergence. I use values of MD.MaxCGDispl between 0.1 and 0.001 Ang. This is the setup of the calculations:
xc.functional GGA xc.authors PBE PAO.BasisSize DZP PAO.EnergyShift 0.005 Ry SpinPolarized .false. MeshCutoff 750 Ry MaxSCFIterations 250 DM.MixingWeight 0.01 DM.NumberPulay 8 DM.Tolerance 1.d-4 SolutionMethod diagon ElectronicTemperature 40 meV MD.TypeOfRun cg MD.NumCGsteps 100 MD.MaxCGDispl 0.01 Ang MD.MaxForceTol 0.04 eV/Ang DM.NumberKick 100 Any suggestion is very appreciate. Thanks, Marco
