[CP2K-user] [CP2K:18000] Forces and stress for DCD_aligned_Cell

Abhishek Sharma asharma.ms.in at gmail.com
Tue Nov 8 13:26:46 UTC 2022

Hi All,

I am running ab-initio MD in NPT ensemble for a triclinic system using 
CP2K. I am printing trajectory in DCD_ALIGNED_CELL format and also printing 
the forces and stress (for further analysis) in the FORCE_EVAL section and 
printing CELL details in the MOTION section. 

I guess the printed forces and stress are for non-aligned cell and I need 
to do some mathematical transformation (using cell vectors) to assign these 
forces and stress to the DCD_ALIGNED _CELL. If so, can you please tell me 
the easy way to do this transformation for the different components of the 
stress tensor?

Thanks and regards


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