Thanks Paulo. Could you please Jack send the input file? Ali
On 2013-02-16, at 6:51 PM, Paolo Giannozzi <giannozz at democritos.it> wrote: > 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 > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
