[CP2K-user] [CP2K:20558] Re: Manual missing BAROSTAT references?

[Michela Benazzi]

Thank you so much, Thomas!! I really appreciate your help! 

On Monday, August 12, 2024 at 10:38:16 AM UTC-4 tkuehne wrote:

> 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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