On Oct 14, 2011, at 15:22 , Jennifer Wohlwend wrote: > conv_thr = 1.0d-12
this is a very strict criterion. It may lead to numerical instabilities towards the end of self-consistency 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
