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
starting_ns_eigenvalue(5,2,1)=0.0 overwrites the fifth eigenvalue of the
occupations with spin=2 (dw) to 0.0
the other elements are left unchanged.
In general at the first iteration the code computes the occupation
matrix ns, diagonalizes it, overwrites the eigenvalues if required in
input and then calculates the output ns matrix from the (overwritten)
eigenvalue decomposition.
if you specify more starting_ns_eigenvalue lines for a given atomic type
the code will apply all of them independently
stefano
On 11/08/22 21:00, Mahmoud Payami Shabestari via users wrote:
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.
Any comments is highly appreciated.
Best regards,
Mahmoud Payami
---------------------------------------
Mahmoud Payami
NSTRI, AEOI, Tehran, Iran
Email: [email protected]
Phone: +98 (0)21 82066504
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people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
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