[QE-users] Charge density difference of two structures that are a bit different (cell+geometry)

[Ariadni BOZIKI]

Dear Giuseppe,

Thank you very much for your reply.

Sincerely yours,

Ariadni
________________________________
From: users <users-bounces at lists.quantum-espresso.org> on behalf of Giuseppe Mattioli <giuseppe.mattioli at ism.cnr.it>
Sent: 01 December 2022 17:07
To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] Charge density difference of two structures that are a bit different (cell+geometry)


Dear Ariadni
You may manually define all the grids in the pw.x input (look inside
INPUT_PW.txt). However, in my experience, when you try to calculate
difference density maps in structures in which the atoms don't hold
the very same positions you obtain strong oscillations due to the
shift that make the results particularly unclear and useless.
HTH
Giuseppe

Quoting Ariadni BOZIKI <ariadni.boziki at uni.lu>:

> Dear all,
>
> I am trying to calculate the charge density difference of two
> structures. The two structures are a bit different in the sense that
> the second one is a bit distorted (cell+structure) with respect to
> the first one, but they have the same number of atoms. I searched in
> the mailing list, and I could not find a thread where you address
> this issue. Please correct me if this has already been addressed.
> More specifically, I was wondering if there is a way to predefine
> the same grid for both structures even that they are a bit different
> with respect to each other, so that the charge density difference
> calculation can be performed successfully.
>
> Thank you in advance.
>
> Sincerely yours,
>
> Ariadni Boziki
> University of Luxembourg



GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>

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