[QE-users] Question on local atomic charge

[Mpayami]

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
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----- 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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