Kohn-Sham Matrix and Overlap Matrix when SCF is performed with OT

Matt W mattwa... at gmail.com
Tue Apr 11 17:41:47 UTC 2017


what do you mean by 'not exactly'? Slight difference, or off by a large 

What are your accuracy settings - EPS_DEFAULT and EPS_SCF?


On Tuesday, April 11, 2017 at 5:58:40 PM UTC+1, Soumya Ghosh wrote:
> Hi,
> I printed out KS matrix and Overlap matrix for a system where the SCF is 
> performed with OT method. I performed symmetric orthogonalization of the KS 
> matrix using the Overlap matrix (S^(-1/2)*KS*S^(-1/2)) and then 
> diagonalized the matrix to obtain the eigenvalues. These eigenvalues, 
> however, do not exactly match with the MO energies printed by CP2K. Am I 
> missing something? Please comment   
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