I would say that it is a fair comment that some of the papers which have
not done a search (particularly for f electrons) may be wrong. As both
Fabien and Peter have said before, sometimes different spin states are
local minima. Unfortunately finding the global minimum when local minima
are
Dear prof. Peter and Tran
Thank you very much for your guidance. I went through the paper Dr. Tran
mentioned (and several other papers of course) to understand occupation matrix.
It was very helpful and I could grab diagonal occupation matrix. I am still
confused with the way defining
The trace of the dmat is about 0.38 f electrons for the first atom. You
should see the same number in the corresponding case.scf2 :QTL line.
It looks very small for U, in particular when you say that the other
spin is similar, but I don't know any details.
First thing to do is always a
Jul 2019 22:00:10
From: prasad jayasena
Reply-To: A Mailing list for WIEN2k users
To: A. Mailing List for WIEN2k Users
Subject: [Wien] electron occupancy in dmatup/dn
Dear wien2k experts
I trying to understand density matrix in my calculation with wien2k and I do
not have a strong chemistry
Dear wien2k experts
I trying to understand density matrix in my calculation with wien2k and I do
not have a strong chemistry background.
I went through several research papers and mailing list. In my case.dmatdn file
I find follows
1 atom density matrix
3 0.00 0.00 0.00 L,
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