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Dear Jack,<br><br>From the DIF file you sent I've spot those lines:<br><br>54c55<br>< celldm(1)= 0.000000 celldm(2)= 0.000000 celldm(3)= 0.000000<br>---<br>> celldm(1)= 40.000000 celldm(2)= 0.000000 celldm(3)= 0.000000<br>89,90d89<br>< <br><br><br>Best,<br>Ali<br><br><div><div id="SkyDrivePlaceholder"></div>> From: giannozz@democritos.it<br>> Date: Sat, 16 Feb 2013 15:24:53 +0100<br>> To: pw_forum@pwscf.org<br>> Subject: Re: [Pw_forum] Disparities between HPC's<br>> <br>> <br>> On Feb 15, 2013, at 13:55 , Jack Davis wrote:<br>> <br>> > Please find the extra files attached. The only difference<br>> > is the number of cores each calculation was run with.<br>> <br>> no: the code version is also different. Since the default<br>> initialization has recently changed, starting wave-functions<br>> are also different. Anyway: apparently there is no significant<br>> difference between the two calculations. So my conclusion<br>> is that it is one of those unfortunate cases in which the<br>> self-consistent procedure is unstable and can easily go<br>> awry for no clear reason. It doesn't seem a problem of<br>> a specific machine.<br>> <br>> P.<br>> ---<br>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,<br>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>> Phone +39-0432-558216, fax +39-0432-558222<br>> <br>> <br>> <br>> <br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> http://pwscf.org/mailman/listinfo/pw_forum<br></div> </div></body>
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