[CP2K-user] Negative Pressure in NVT ensemble

[Ramanish Singh]

Hi,

I am simulating a system of Iodine atoms using BLYP functional in the NVT 
ensemble.
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. 

Thanks,
Ramanish Singh
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