[QE-users] Using self-consistent occupation matrices in DFT+U

[Matteo Cococcioni]

Dear Mahmoud,

occupation='from_input' refers to the occupation of the Kohn-Sham states,
not to the occupation matrices of the Hubbard part.
As far as I know there is no flag to read those matrices only. However the
code reads them when you restart a DFT+U calculation from an existing
charge density. so I would try instead to set startingpot = 'file'.

Best,

Matteo

Il giorno dom 8 gen 2023 alle ore 16:24 Mpayami via users <
users at lists.quantum-espresso.org> ha scritto:

> Dear All,
>
> I pose the question of my last post in another way:
> In a DFT+U scheme, I do a vc-relax calculation with an input in which I
> had set the values for starting_ns_eigenvalue().
> In a certain case, the last scf on top of BFGS optimization gives
> reasonable results. Sometime ago Dr Iurii Timrov pointed out that the last
> scf uses the self-consistent occupation matrices resulted from last step of
> BFGS optimization.
> Now I would like to repeat the last scf manually, what the code
> automatically executes. To this end, I use ibrav=0, and insert the
> CELL_PARAMETERS as well as the ATOMIC_POSITIONS form the "final
> coordinates" in vc-relax. In addition, for the "occupation" I specify
> occupations='from_input' as stated in the DOC. Unfortunately, I get
> SEGMENTATION FAULT error.
> Could anybody please help to manage this issue?
>
> Best regards,
> Mahmoud Payami
>
> NSTRI, AEOI, IRAN
> mpayami at aeoi.org.ir
>
>
> ----- Original Message -----
> ------------------------------
> From: Mpayami via users (users at lists.quantum-espresso.org)
> Date: 18/10/1401 16:58
> To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
> Cc: mahmoud.payami at gmail.com
> Subject: [QE-users] disordered values for "starting_ns_eigenvalue(m,
> ispin, itype)"
>
> Dear All,
>
> I am using QE-7.1. In a DFT+U calculation, when I specify the values for
> "starting_ns_eigenvelue(m,ispin,itype)" in a certain order, then in the scf
> cycle, after iteration #1, the WARNING !!! appears that warns about
> modification according to specified starting_ns_eigenvalue().
> But the order of the modified eigenvalues are not the same as the ones
> specified in the input. Their magnetic quantum numbers "m" are changed.
> Is there any bug with this issue?
> Any comments is highly appreciated.
>
> Best,
> Mahmoud Payami
>
> NSTRI, AEOI, IRAN
> mpayami at aeoi.org.ir
> ------------------------------
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> and economic cooperation amongst peoples
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-- 
Matteo Cococcioni
Department of Physics
University of Pavia
Via Bassi 6, I-27100 Pavia, Italy
tel +39-0382-987485
e-mail matteo.cococcioni at unipv.it
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