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

[Stefano de Gironcoli]

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
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