It seems that the second localized orbital is treated as "background part"
and accidentally(?!) the eigenvectors of its nod-degenerate eigenvalues are
set to 1.0 !
mahmoud
From: "Mahmoud Payami Shabestari"
To: "Quantum ESPRESSO users Forum"
Date: Fri, 12 Aug 2022 07:32:05 +0430
Subj
Dear QE community,
I have one particular molecular system of 10-20 atoms which I am getting
from a simulation of a large atom (around 1 atoms) at a 300K
temperature from a molecular dynamic simulation (LAMMPS). and I also did
optimization of MD structure. now if i want to do DFT study to know
Dear Stefano,
Hi.
Thank you for your detailed explanation for the Fe case.
However, suppose the Hubbard atom is Ce, "[Xe]6s2 4f1 5d1" with two
localized incomplete orbitals of Ce-4f and Ce-5d. Then how can one specify
the starting_ns_eigenvalue for both of them with l=3 and l=2?
Thank you i
suppose your Hubbard atom of type 1 is an Fe ( U on 3d orbitals)..., then
starting_ns_eigenvalue(3,1,1)=1.0 overwrites the third eigenvalue of
the occupations with spin=1 (up) to 1.0
starting_ns_eigenvalue(4,1,1)=0.3 overwrites the forth eigenvalue of the
occupations with spin=1 (up) to 0.3
Dear QE-7.1 Developers,
Hi. I would like to use the starting_ns_eigenvalue()=1.0 for two different
localized orbitals of the same atom. I do not have problem in the HUBBARD
card, but I do not know how to use starting_ns_eigenvalue()=1.0 for
different orbital angular momenta of the same atom.
Of course those two configurations lead two two different meta-stable states
that if one is looking for the GS it does not make a significant problem.
Mahmoud Payami
From: "Mahmoud Payami Shabestari"
To: "Iurii TIMROV" , "Quantum ESPRESSO users Forum"
Date: Thu, 11 Aug 2022 20:23:49
Dear Iurii,
Thank you for your reply.
I found out maybe something wrong has been happened in coding.
In a system I am investigating, searching the global minimum-energy state
out of all possible occupation-matrix configurations, I found two
configurations (using starting_ns_eigenvalue()=1),
In example08, after the 1st iteration the eigenvalues are:
spin 1
eigenvalues:
0.987 0.987 0.997 0.997 0.999
spin 2
eigenvalues:
0.200 0.200 0.335 0.335 0.384
The non-degenerate eigenvalue is the 5th one (spin 2) and not the 3rd one.
That's why in QE7.1 it was corrected t
Dear QE community,
I have one particular molecular system of 10-20 atoms which I am getting
from a simulation of a large atom (around 1 atoms) at a 300K
temperature from a molecular dynamic simulation (LAMMPS). and I also did
optimization of MD structure. now if i want to do DFT study to know
> Dear QE community,
>
> I have one particular molecular system of 10-20 atoms which I am getting
> from a simulation of a large atom (around 1 atoms) at a 300K
> temperature from a molecular dynamic simulation (LAMMPS). and I also did
> optimization of MD structure. now if i want to do DFT stu
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