[Pw_forum] Disparities between HPC's

[Ali KACHMAR]

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: JXD231 at bham.ac.uk
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
>>>>
>>>>
>>>>
>>>>
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>>
>> ---
>> Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
>>
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