[CPMD-list] Problem with Nose thermostat

[Michele Monteferrante]

I have tried to modify default values of the Nose thermostat
in the way you suggest:
4 4 4 2 125 4
I have also tried the following values:
4 4 4 2 625 10
but the problem doesn't disappear.
Thanks.

Michele


On 03/lug/06, at 18:35, Juerg Hutter wrote:

> 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
> ----------------------------------------------------------
>
>
> 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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