[QE-users] syntax of using starting_ns_eigenvalue for two different localized orbitals of the same atom

[Mahmoud Payami Shabestari]

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" <mpayami at aeoi.org.ir>
To: "Quantum ESPRESSO users Forum" <users at lists.quantum-espresso.org>
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 <degironc at sissa.it>
To: Mahmoud Payami Shabestari via users <users at lists.quantum-espresso.org>
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: mpayami at aeoi.org.ir
Phone: +98 (0)21 82066504
--------------------------------------------------------






_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
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)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20220812/95d41274/attachment.html>