I don't think it is relevant: it is just the printout that has been meanwhile corrected
P. On Feb 16, 2013, at 18:37 , Ali KACHMAR wrote: > Dear Jack, > > From the DIF file you sent I've spot those lines: > > 54c55 > < celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= > 0.000000 > --- > > celldm(1)= 40.000000 celldm(2)= 0.000000 celldm(3)= > 0.000000 > 89,90d89 > < > > > Best, > Ali > > > From: giannozz at democritos.it > > Date: Sat, 16 Feb 2013 15:24:53 +0100 > > To: pw_forum at pwscf.org > > Subject: Re: [Pw_forum] Disparities between HPC's > > > > > > 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 > > > > > > > > > > _______________________________________________ > > Pw_forum mailing list > > Pw_forum at pwscf.org > > http://pwscf.org/mailman/listinfo/pw_forum > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
