Hi 1- "MD.FinalTimeStep 1 " shoud not be here in your CG optimiztion, this is a MD simulation option 2- Increase the number of CG steps, i belive your system need around 1000 CG step to be done with optimiztion 3- Increase the MeshCutoff energy, make it around 300 Ry
yours, sufian > Hi, > I have a diffcult problem with optimizing nanotubes with siesta. The > '.fdf' files are in the attachment. We find that these '.fdf' files do > work. Anyone can say a few words about it. > > Thanks > Happing the coming new year. > Phy Wang >
