Stress Tensor Semi-empirical Methods

Jack Evans jack.ev... at
Wed Nov 4 22:54:57 UTC 2015

Dear Users,

I apologise, after thoroughly browsing the discussion group I have 
discovered the problem has been posted previously.!searchin/cp2k/debug$20tensor/cp2k/cyRYSWtxUek/_9c2ISRTeVkJ

Alternatively, is it possible to specify the accuracy of the numerical 
tensor calculation by using a keyword?

Thank you again,


On Wednesday, November 4, 2015 at 2:48:47 PM UTC+1, Jack Evans wrote:
> Dear Users,
> I have been recently investigating the calculation of stress tensors using 
> PM6.
> Upon completing a debug run it has become apparent that there is a mismatch 
> between the numerical and the analytical values calculated. The error has 
> been recreated on the regtest input for Al2O3, as attached.
> I assume this is because the analytical solution for the stress has yet to 
> be implemented for SE methods? Or is there another issue at fault here.
> Thank you again for your help,
> Jack
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