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
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 ?
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