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

Soumya Ghosh ghso... at gmail.com
Tue Apr 11 16:58:40 UTC 2017


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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