[CPMD-list] Problem with Nose thermostat

[Juerg Hutter]

Hi

this error message points to a problem in the integrator.
You should play with the NOSE PARAMETERS.

You can reduce parameter 4 (NEDOF0) from 6 to 4 or 2
You can crank up the integrators (parameter 5) from 7 to 125
You can use a higher decomposition ratio (parameter 6) e.g. 4

regards

Juerg Hutter

----------------------------------------------------------
Juerg Hutter                   Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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On Mon, 3 Jul 2006, Michele Monteferrante wrote:

> Dear CPMD users,
> I'm having problems using the Nosè thermostat with the option massive.
> Even with a simple graphite plane with periodic boundary conditions and
> not constraints applied to the system, the program stops and in the error 
> file appear
> the message:
> * 253 Invalid operation PROG=pnosmove ELN=117(400661e24)
> * 253 Invalid operation PROG=pnosmove ELN=168(400661540)
>
> If I disable the option massive all works well.
>
> Thanks
>
> Michele
>
>
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