[CP2K-user] [CP2K:17324] Issues with stress tensor calculations.

[Dina Kussainova]

Hi,

I am doing single-point calculations of Li2CO3 with PBE functional, DZVP 
basis sets, and GTH pseudopotentials. Please see attached input file.  
However, I am getting different values of stress tensors when I am choosing 
analytical or numerical methods. When I am doing NPT simulations with the 
analytical method for stress tensor calculations, looks like volume is also 
overestimated. Do you know what can be a reason for this? Any help would be 
appreciated. 

Below are snapshots of the output files.

Thanks,
Dina

[image: analytical.png]

[image: numerical.png]

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