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

[Mpayami]

Dear Matteo,

Hi.
You are right. Stupily I was confused with them. It is solved.
Thank you so much and Happy New Year.

Bests,
Mahmoud



----- Original Message -----
From: Matteo Cococcioni (matteo.cococcioni at unipv.it)
Date: 19/10/1401 12:50
To: Mpayami (mpayami at aeoi.org.ir), Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: Re: [QE-users] Using self-consistent occupation matrices in DFT+U


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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--



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

_______________________________________________
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
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Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list users at lists.quantum-espresso.org
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