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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130216/cd05ef3b/attachment.html
