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

[Mpayami]

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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