[Pw_forum] Pw_forum Digest, Vol 60, Issue 19. Re:Cystal optimisation

[Davide Tiana]

Thinking you are using QE,
it could be because 200 atoms is quite big system and you are using a  
small machine.
how many optimisation step do your calculation perform? In what  
machine are you running the calculation? have you optimise the  
parallelisation?


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>    1. CRYSTAl optimization (MARTA FERRARO)
>    2. Re: CRYSTAl optimization (Paolo Giannozzi)
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> Message: 1
> Date: Tue, 12 Jun 2012 14:04:36 -0300
> From: MARTA FERRARO <ferraro at df.uba.ar>
> Subject: [Pw_forum] CRYSTAl optimization
> To: pw_forum at pwscf.org
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> Dear all
> I have problems to optimise a CRYSTAl Structure with 220 atoms in the
> conventional cell. The job never ends employing the default values for the
> convergence parameter in energy and force. We couldnt find the stationary
> point with 220 atoms,
> We reached the stationary point  for systems with a lower number of atoms
> in the conventional cell.
>
> We tried  to change the default values for the energy convergence and force
> parameters. The output file showed that the new parameters were read, but
> the calculation was not afected at all.
>
> Is there a receipt not included in the guide, to change the default values
> efficientely,
>
> Thanks a lot
> MARTA
>
> --
> Professor
> Marta Ferraro
> Physics Department
> FCE. y N, Universidad de Buenos Aires
> (1428)Ciudad Universitaria-Pab. I
> www.df.uba.ar/users/ferraro
> e-mail:ferraro at df.uba.ar
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> Message: 2
> Date: Tue, 12 Jun 2012 21:43:25 +0200
> From: Paolo Giannozzi <giannozz at democritos.it>
> Subject: Re: [Pw_forum] CRYSTAl optimization
> To: PWSCF Forum <pw_forum at pwscf.org>
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> On Jun 12, 2012, at 19:04 , MARTA FERRARO wrote:
>
>> I have problems to optimise a CRYSTAL Structure with 220 atoms
>
> optimise with what code? CRYSTAL?
>
> 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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> End of Pw_forum Digest, Vol 60, Issue 19
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