Kohn-Sham matrix in Hybrid.

Albert de J. thealbe... at gmail.com
Tue Jan 17 09:44:43 CET 2017


Dear Cp2k developers and users,

In order to study the wave function in a material, I wish to extract the 
orbital contributions of each orbital from the basis as well as the overlap 
matrix. I originally wanted to use the PDOS print keywords, but I could not 
find a way to obtain a decomposition based on the basis orbital. At best, I 
can have the decomposition for each atomic orbital but those are the sum of 
their constitutive basis orbital (unless the basis is a single zeta...) 
Currently the best method I found is to output the Kohn-Sham matrix and the 
overlap matrix in a file and then re-diagonals it to extract the 
contributions.

This usually works perfectly and I obtain the same contributions and 
eigenvalues as those outputted by cp2k. I nevertheless have a problem when 
I make a hybrid simulation (PBE0 with ADMM), in those situations, the 
contributions and eigenvalues obtained after diagonalization are not right. 
If I plot the DOS associated with these eigenvalues, it looks like a result 
obtained in PBE instead of PBE0 (i.e. the gap is much smaller). I thus have 
the impression that the KS matrix is outputted before the inclusion of the 
HF part. Is that possible? Do I miss something ? Is there a way to get the 
right KS matrix or, even better, directly obtain all the contributions ?

Thanks !
Albert.
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