[CP2K-user] [CP2K:22086] NPT MD

[yw zhang]

Hello，Everyone，

I am using cp2k to run ab inito NPT simulations with ensemble=NPT_F. I hope
to change the length of three box lengths well fix the angles.

I read the document and notice there is a flag called VIRIAL.

For NPT_F only: allows the screening of one or more components of the
virial in order to relax the cell only along specific cartesian axis [Edit
on GitHub
<https://github.com/cp2k/cp2k/blob/master/src/motion/thermostat/input_cp2k_barostats.F#L97>
]

Should I set VIRAL XYZ ？Or cp2k does not support such a function.

Best，
Yaowen

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