[Pw_forum] Temperature changeing and REAL CP Dynamics

Timothy A.V. Teatro timtro at rogers.com
Wed Jul 28 23:34:37 CEST 2004


We have a system that must be temperature controlled. Not only do we
need to be able to set the temperature, but we will need to change it,
and dictate the rate of change of temperature (approximately). 

It seems that setting the ion_temperature to 'rescaling' works, but the
tolp (tolerance) does not. Also, when we have mode set to 'restart' and
attempt to change the temperature, it goes crazy and vaporizes our

On a second note. Is it possible to use real Car-Parinello MD
calculations? I see in the modules directory, there is a file that
suggests that you can set the calculation to 'cp', but when I look at
the input.f90 source file, there is no CASE to allow for 'cp'.

Thank you all very much

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