[CP2K-user] Negative Pressure in NVT ensemble

Ramanish Singh sing... at umn.edu
Mon Sep 23 16:01:19 UTC 2019


I am simulating a system of Iodine atoms using BLYP functional in the NVT 
But when I am calculating the pressure, using   STRESS_TENSOR ANALYTICAL in 
the FORCE_EVAL section, my pressure (average of the xx,yy and zz elements) 
is coming out to be negative which is far from the experimental pressure at 
that density and Temperature. 
I can not figure out why this is happening. 

Ramanish Singh
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