[CP2K-user] [CP2K:20549] Re: Manual missing BAROSTAT references?

[tkuehne]

Dear Michela, 

AFAIK the MTTK barostat as described in 
https://aiichironakano.github.io/phys516/Martyna-Integrator-MolPhys96.pdf 
is implemented. As such it is independent of TYPE within the thermostat 
section. The masses of the particle thermostat, 
the cell parameter thermostat the and barostat itself are all derived from 
the TIMCON values of the corresponding sections, 
i.e. within the THERMOSTAT section, the THERMOSTAT section inside the 
BAROSTAT section and the BAROSTAT section. 

Greetings, 
Thomas Kühne

On Friday, August 9, 2024 at 7:53:57 PM UTC+2 Michela Benazzi wrote:

> Hello everyone,
>
> I hope you're doing well. Happy Friday :)
>
> I have been trying to troubleshoot an NPT issue, and I have been reading 
> more about thermostats and barostats to diagnose it better. I tried to find 
> out what type of barostat CP2K uses by default since it is not mentioned in 
> the manual. I also checked the list of references for barostat/isobaric 
> system/etc and nothing came up.
>
> I was just wondering:
> - What type of barostat is used in CP2K?
> - Is it just going to be the same type as the thermostat specification? 
> (e.g. if I have the following lines, I am using a Nose-Hoover thermostat *and 
> *a Nose-Hoover barostat:
> &BAROSTAT
> PRESSURE 1.0100000000000000E+000
> TIMECON 50
>       &THERMOSTAT
>       TYPE NOSE
>        &END THERMOSTAT
> &END BAROSTAT
>
> Thank you so much!
>

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