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

[Matt W]

Hi,

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

What are your accuracy settings - EPS_DEFAULT and EPS_SCF?

Matt

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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