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" <[email protected]>
To: "Quantum ESPRESSO users Forum" <[email protected]>
Date: Fri, 12 Aug 2022 07:32:05 +0430
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two
different localized orbitals of the same atom
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 in advance.
Best regards,
mahmoud
From: Stefano de Gironcoli <[email protected]>
To: Mahmoud Payami Shabestari via users <[email protected]>
Date: Thu, 11 Aug 2022 21:19:56 +0200
Subject: Re: [QE-users] syntax of using starting_ns_eigenvalue for two
different localized orbitals of the same atom
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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