[CPMD-list] Cluster/Gas Heating

[Axel Kohlmeyer]

On Fri, 29 Oct 2004, Henning Heiberg-Andersen wrote:

henning,

please check out the ANNEALING IONS keyword. if you provide
a negative value it should increase the temperature during
the run.

regards,
	axel.

HH> 
HH> Dear CPMD users,
HH> 
HH> I want to simulate gradual heating of clusters/gases in a cubic
HH> cell of constant volume, but I am not sure how/if this should be
HH> done in a single CP run. 
HH> 
HH> If somebody could send me an example file or give me a hint on 
HH> how to set the TEMPERATURE keywords in the &CPMD section for this
HH> kind of calculation, I would be very grateful.
HH> 
HH> Sincerely,
HH> 
HH> Henning Heiberg-Andersen 
HH> 
HH> _______________________________________________
HH> CPMD-list mailing list
HH> CPMD-list at cpmd.org
HH> http://cpmd.org/mailman/listinfo/cpmd-list
HH> 
HH> 

-- 

=======================================================================
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/
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If you make something idiot-proof, the universe creates a better idiot.