[CPMD-list] Cluster/Gas Heating

[Axel Kohlmeyer]

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> CPMD-list at cpmd.org
AK> HH> http://cpmd.org/mailman/listinfo/cpmd-list
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.