lagrangian multipliers

[xiaoliang]

Hi Teo and Alex,

Thanks for your reply.

> in the example you posted you've 1 constraint and in the lagrangian
> multipliers file you will find one number for SHAKE and
> one for RATTLE... maybe I didn't understand your question but to me
> looks ok..

Just like alex said, there is only one constraint force written out in
the CPMD, but in CP2k the one from the Rattle is shown as well. I wish
I have understand, the constaint force here is just the lagrangian
multiplier from SHAKE,

>
> Regarding the thermostat.. The region MASSIVE does not work with
> constraints.
> CP2K should print a clear message about that. Don't you get the error
> message?
>

With the newest compiled cp2k, I got a warning clearly. I point out
this just because when I use the cp2k compiled before Aug. 2007, I did
not got any warning and my calculations looks fine.

xiaoliang