On Feb 15, 2013, at 13:55 , Jack Davis wrote: > Please find the extra files attached. The only difference > is the number of cores each calculation was run with.
no: the code version is also different. Since the default initialization has recently changed, starting wave-functions are also different. Anyway: apparently there is no significant difference between the two calculations. So my conclusion is that it is one of those unfortunate cases in which the self-consistent procedure is unstable and can easily go awry for no clear reason. It doesn't seem a problem of a specific machine. 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
