[CP2K-user] [CP2K:16564] Cell vectors/box lengths in BOMD NPT simulation.

Niharendu Choudhury niharc2007 at gmail.com
Tue Feb 8 10:08:41 UTC 2022

I am running BOMD in NPT ensemble for a simple 64 molecule water system.
How can I get
the Cell vectors/box length, a, b, c in every time steps or every nth time
What should be the command to write those values in a file as a function of
time step?

Any help is highly appreciated.

Niharendu Choudhury

Dr. Niharendu Choudhury
Scientific Officer
Theoretical Chemistry Section
Chemistry Group
Bhabha Atomic Research Centre
Mumbai- 400 085, India.
Ph: Off: +91-22-2559 5015
Home  : +91-22-2552 7832
Official email: nihcho at barc.gov.in

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