Dear Andrey On Mon, 15 Oct 2007, Semichaevsky, Andrey wrote:
Dear Siesta users, I have two questions related to the calculation of the electronic structure of In2O3 in Siesta: 1) The optimization of the atomic positions using the MD/CG method results in very long runs for 80 atoms using the DZP basis, and the wallclock time limit is exhausted. The CG after a restart seems to take the last updated DM results, but, for some reason, it i s not able to reuse all the optimization-related parameters. So, after each restart, the CG iterations start essentially from the the new initial point every time. This makes it very difficult to achieve an unambiguous convergence to just one (global) minimum. Is there any way for the CG to reuse its most recent sets of parameters.
Have you tried these parameters? MD.UseSaveCG .true. MD.UseSaveXV .true. Cheers Marcel
