Dear siesta users and developers: When I do a geometry optimization,even a small molecular about a dozen atoms,it needs more than one hundred steps to find the stationary point.It is the same even if I pre-optimized in Gaussion 03.My force convergence is 0.02eV/A,and the DM tolerance is 1.0d-4,MaxDisplLength 0.1Ang.I use siesta-3.0-b,is it related to the above parameters used? So who can help me ? Thanks in advance.
2010-05-05 Guangping Zhang
