[CP2K-user] [CP2K:20542] Manual missing BAROSTAT references?

Michela Benazzi bnzmichela at gmail.com
Fri Aug 9 17:53:57 UTC 2024


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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