[CPMD-list] Cluster/Gas Heating

Henning Heiberg-Andersen Henning.Heiberg-Andersen at fi.uib.no
Fri Oct 29 10:31:55 CEST 2004


Dear CPMD users,

I want to simulate gradual heating of clusters/gases in a cubic
cell of constant volume, but I am not sure how/if this should be
done in a single CP run. 

If somebody could send me an example file or give me a hint on 
how to set the TEMPERATURE keywords in the &CPMD section for this
kind of calculation, I would be very grateful.

Sincerely,

Henning Heiberg-Andersen 




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