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

Soumya Ghosh ghso... at gmail.com
Tue Apr 11 18:18:14 UTC 2017

Hi Matt,

Thanks. I was interested only in the beta subspace. Sorry, I forgot to 
mention that.

On Tuesday, April 11, 2017 at 12:59:17 PM UTC-5, Soumya Ghosh wrote:
> Hi Matt,
> Thanks for your comment. I have attached the inputfile (*.inp), logfile 
> (output file: *.log) and the eigenvalues (*.txt) that I obtain by symmetric 
> diagonalization.
> On Tuesday, April 11, 2017 at 12:41:47 PM UTC-5, Matt W wrote:
>> 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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