[CP2K-user] [CP2K:16751] Inquiry: Keywords in MSST Section

Zhihao Zhou zhihao.iee at foxmail.com
Tue Mar 22 00:44:05 UTC 2022

Dear cp2k researchers,

I am studying a liquid system under a steady shock wave.

It can be found from the manual that the keywords, PRESSURE/ENERGY/VOLUME, 
are initial values, which may be the initail pressure/energy/volume of the 
system that I focus on. However, examples in official tests tend to assign 
a large value (such as 1000) to PRESSURE whereas do not assign a value to 
VOLUME (it seems that the default value is 0).

Could you please offer some advice on how to properly use these keywords?

Moreover, it can be found from the tests input files that a BAROSTAT 
section without any keywords tends to follow the MSST section, could you 
please explain the function of such a section?

I am grateful for any information you can give me.

Best regards,

Zhihao Zhou
Mar. 22, 2022

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