[Pw_forum] VC-Relax taking too long on a 4-atom system

[Elliot Menkah]

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Hello guys,
Thanks for the contribution and  I appreciate it but I Yangzheng pointed
out what the problem was.
My nat was 1 instead of 4.
I corrected it and its run perfectly well. Cpu time was 12m23.95s and
Wall time was 30m33.90s.


Thanks to you all.

Warm Regards.

Elliot
 
On 10/22/2014 02:35 PM, Gabriel Greene wrote:
> try increasing your force threshold forc_conv_thr
>
> is there a reason you set it to 3 orders of magnitude smaller than the
default?
> ________________________________________
> From: pw_forum-bounces at pwscf.org [pw_forum-bounces at pwscf.org] on
behalf of Elliot Menkah [elliotsmenkah at yahoo.com]
> Sent: Wednesday, October 22, 2014 3:04 PM
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] VC-Relax taking too long on a 4-atom system
>
> Hi Everyone,
> I'm trying to determine a lattice parameter in a study and I'm running a
> vc-relax calculation.
> It's just a 4-atom bulk ferromagnetic nickel system yet my calculation
> has been running for over 5hrs already on a 16 core resource.
>
> It's presently on ' iteration #*** '
>
> Is there anything wrong with the setup of the job?
>
> Shouldn’t the job have completed by now?
>
> Could you please peruse and vet my input file for any possibles reasons
> why it's so if it shouldn’t be?
>
> What could be affecting the convergence?
>
>
> Thank you
>
>
>
>
> Kind Regards,
>
> Elliot
>
> --
> Elliot S. Menkah
> Research Student - Computational Chemistry/ Computational Material Science
> Theoretical and Computational Chemistry
> Dept. of Chemistry
> Kwame Nkrumah UNiversity of Sci. and Tech.
> Kumasi
> Ghana
>
> Tel: +233 243-055-717
>
> Alt Email: elliotsmenkah at gmail.com
>            elliotsmenkah at hotmail.com
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>


- -- 
Elliot S. Menkah
Research Student - Computational Chemistry/ Computational Material Science
Theoretical and Computational Chemistry
Dept. of Chemistry
Kwame Nkrumah UNiversity of Sci. and Tech.
Kumasi
Ghana

Tel: +233 243-055-717

Alt Email: elliotsmenkah at gmail.com
           elliotsmenkah at hotmail.com

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