[CPMD-list] Cluster/Gas Heating

[Ari P Seitsonen]

Dear Henning,

  Just a small addition to Axel's answer: The simulated annealing
("heating"?) leads to an exponential increase of the temperature, so you
should be careful when to stop the heating. Alternatively you could
implement a couple of lines to the code which would e.g. linearly increase
the temperature at each time step, for example changing the "target
temperature" when using the Nose thermostat.

    Greetings from Zurich,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
 Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35      
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On Fri, 29 Oct 2004, Axel Kohlmeyer wrote:

> 
> ooops. i mixed up two programs. 
> with CPMD you specify a _scaling_ factor.
> so with a parameter > 1.0 you'll increase the
> temperature and with a parameters < 1.0 you'll
> decrease it.
> 
> sorry for the confusion,
>    axel.
> 
> On Fri, 29 Oct 2004, Axel Kohlmeyer wrote:
> 
> AK> On Fri, 29 Oct 2004, Henning Heiberg-Andersen wrote:
> AK> 
> AK> henning,
> AK> 
> AK> please check out the ANNEALING IONS keyword. if you provide
> AK> a negative value it should increase the temperature during
> AK> the run.
> AK> 
> AK> regards,
> AK> 	axel.
> AK> 
> AK> HH> 
> AK> HH> Dear CPMD users,
> AK> HH> 
> AK> HH> I want to simulate gradual heating of clusters/gases in a cubic
> AK> HH> cell of constant volume, but I am not sure how/if this should be
> AK> HH> done in a single CP run. 
> AK> HH> 
> AK> HH> If somebody could send me an example file or give me a hint on 
> AK> HH> how to set the TEMPERATURE keywords in the &CPMD section for this
> AK> HH> kind of calculation, I would be very grateful.
> AK> HH> 
> AK> HH> Sincerely,
> AK> HH> 
> AK> HH> Henning Heiberg-Andersen 
> AK> HH> 
> AK> HH> _______________________________________________
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> AK> HH> 
> AK> HH> 
> AK> 
> AK> 
> 
> -- 
> 
> =======================================================================
> Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
> D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
> =======================================================================
> If you make something idiot-proof, the universe creates a better idiot.
> 
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