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Jack,<br><br>Can you please try the attached input file and tell us if it will converge in this way.<br><br>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.<br><br>Best,<br>Ali<br><br><div><div id="SkyDrivePlaceholder"></div>From: JXD231@bham.ac.uk<br>To: pw_forum@pwscf.org<br>Date: Sat, 16 Feb 2013 18:57:10 +0000<br>Subject: Re: [Pw_forum] Disparities between HPC's<br><br><pre>Ali,<br> <br>Please find the input attached, thank you for your help.<br> <br>Jack<br> <br>School of Chemistry<br>University of Birmingham<br> <br> <br>On 16 Feb 2013, at 18:43, Ali Kachmar <kachmar_ali@hotmail.fr><br> wrote:<br> <br>> Thanks Paulo. Could you please Jack send the input file?<br>><br>> Ali<br>><br>> On 2013-02-16, at 6:51 PM, Paolo Giannozzi <giannozz@democritos.it> wrote:<br>><br>>> I don't think it is relevant: it is just the printout that has<br>>> been meanwhile corrected<br>>><br>>> P.<br>>> On Feb 16, 2013, at 18:37 , Ali KACHMAR wrote:<br>>><br>>>> 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)=<br>>>> 0.000000<br>>>> ---<br>>>>> celldm(1)= 40.000000 celldm(2)= 0.000000 celldm(3)=<br>>>> 0.000000<br>>>> 89,90d89<br>>>> <<br>>>><br>>>><br>>>> Best,<br>>>> Ali<br>>>><br>>>>> 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>>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>>>> _______________________________________________<br>>>> Pw_forum mailing list<br>>>> Pw_forum@pwscf.org<br>>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>>><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>>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>>><br>> _______________________________________________<br>> Pw_forum mailing list<br>> Pw_forum@pwscf.org<br>> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br> <br></pre><br>_______________________________________________
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