On Jan 23, 2012, at 17:25 , giuseppe.mattioli at mlib.ism.cnr.it wrote: >> So, I wanted to ask how I can make is equilibrate faster? Would a >> lower >> value of conv_thr (1e-4 oe 1e-5) > > Maybe, but you are going to calculate poorly converged forces on > ions...
note however that as the structural optimization goes on, the convergence threshold for self-consistency is automatically reduced (by up to a factor "upscale" that can be specified in input; default=100). So starting with a relatively large conv_thr (although I would not recommand anything > 1e-5) may not be that bad after all P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
