[CPMD-list] Problem using TEMPERATURE

[Juerg Hutter]

Hi
On Thu, 24 Feb 2005, Younes Ansari wrote:

> Dear sir:
>
>       I have a problem with the TEMPERATURE ELECTRON and TEMPERETURE
> keywords beacause they wont apply any changes in my output files and in
> the output I get the same temperatures
>

The electron temperature has only a meaning together with the
FREE ENERGY FUNCTIONAL
keyword. See the corresponding literature.

regards

Juerg Hutter

>
>
> TEMPERATURE ELECTRON             0.0000 K
>
>
>
> No one of my outputs WAVEFUNCTION , GEOMETRY , MOLECULAR DYNAMICS do
> not get the changes in temperature from input files and no warnings will
> appear in the outputs.
>
>
>
> &CPMD
>
>     WAVEFUNCTION OPTIMIZATION
>
>      TRAJECTORY XYZ
>
>      TEMPERATURE ELECTRON
>
>      1100
>
>       TEMPERATURE
>
>        500
>
>       MAXSTEP
>
>        60
>
> &END
>
> .
>
> .
>
> .
>
> .
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>
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