I'm using the new option in siesta 2.0 for coordinate input (the Z matrix format) to optimize the geometry of some molecules of interest (with no more than 6 atoms). The problem is that in the optimization on the Z-matrix format, sometimes the program finishes the optimization without reaching the desired force convergence criteria. (I have placed ZM.ForceTolLen= 0.01 eV/Ang and ZM.ForceTolAng = 0.0001 eV/deg). Did this happen to anyone who tried to use this scheme of optimization? What could be the problem?
Thank you very much! Gustavo ---------------------------------------------------------------- This message was sent using IFUSP Webmail - USP/Sao Paulo/Brazil.
