Jack, Can you please try the attached input file and tell us if it will converge in this way.
You will see that I've changed the Atomic coordinates with a minor changes as well in your input file, so please look carefuly that we have the same geometry. Best, Ali From: [email protected] To: pw_forum at pwscf.org Date: Sat, 16 Feb 2013 18:57:10 +0000 Subject: Re: [Pw_forum] Disparities between HPC's Ali, Please find the input attached, thank you for your help. Jack School of Chemistry University of Birmingham On 16 Feb 2013, at 18:43, Ali Kachmar <kachmar_ali at hotmail.fr> wrote: > 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 >> > _______________________________________________ > 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/266ff162/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: scf.in Type: application/octet-stream Size: 2060 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130219/266ff162/attachment.obj
