On Oct 12, 2011, at 4:53 , xu yuehua wrote: > I relaxed a system, my relaxation criterion is > etot_conv_thr=1.D-5
this is a quite strict crterion. It means that the energy (in Ry) should not change by more than 1.D-5 between successive iterations 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
