[QE-users] R: Question on local atomic charge

[Mpayami]

Dear Pietro Hello.
Thank you very much for your reply and detailed explanation.

Mahmoud


From: Pietro Davide Delugas (pdelugas at sissa.it)
Date: 16/04/1402 10:51
To: Mpayami (mpayami at aeoi.org.ir), Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] R: Question on local atomic charge

Hello
The local magnetic moments are used in the program for the implementation of the magnetic constraints. So they are defined to avoid overlaps and maximize coverage. Their usage for the constraints needs some caution. Still, it's quicker than other methods and easier to implement.
For what concerns the information, I agree that it is mostly qualitative. I think it may be helpful for quick inspection and recognition of the ground state magnetic pattern you have obtained. More rigorous evaluation of local magnetic moments, which are unfeasible during the SCF calculation, can be done during post-processing.
Pietro

Da: users <users-bounces at lists.quantum-espresso.org> per conto di Mpayami via users <users at lists.quantum-espresso.org>
Inviato: venerdì 7 luglio 2023 01:45
A: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Oggetto:Re: [QE-users] Question on local atomic charge
 

With a small modification in the formula, I got better results that was consistent with what I was looking for.
However, I am now convinced that the information in its present form is quite useful.

Mahmoud

----- Original Message -----
From: Mpayami (mpayami at aeoi.org.ir)
Date: 14/04/1402 06:27
To: Mpayami (mpayami at aeoi.org.ir), Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: Re: [QE-users] Question on local atomic charge


In the routine "make_makepointlists.f90" it is explained how "r_m" (i.e. R0 in my post) is determined automatically.
Is it possible to change it to say vd_Waals radius for an atom?

Bests,
Mahmoud
------------------------------------
----- Original Message -----
From: Mpayami via users (users at lists.quantum-espresso.org)
Date: 13/04/1402 22:22
To: Quantum ESPRESSO users Forum (users at lists.quantum-espresso.org)
Subject: [QE-users] Question on local atomic charge


Hi All.

I noticed that the calculated electronic charges on atoms which is done by CALLing "get_locals.f90" in "report_mag.f90" in an SCF cycle are somewhat different from
the values obtained when running "projwfc".
The origin of this difference maybe in taking (?) different "atomic radius", R0, in the two methods over which the charge integration is done; or
using low-density k-mesh and lower values of "nbnd" in SCF calculation.
If the latter is true, then how can one benefit the information provided by "report_mag.f90" ?
Any comments is highly appreciated.

Best regards,

Mahmoud Payami
NSTRI, AEOI,Tehran, Iran
Email: mpayami at aeoi.org.ir
Phone: +98(0)2182066504
------------------------------------

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