[QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals

[Marin Luca]

Dear Paolo,


Thank you very much for your kind and fast (and very helpful) reply!!


Best,

Luca

________________________________
Da: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Inviato: lunedì 15 aprile 2024 14:13:18
A: Marin Luca
Oggetto: Fwd: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals




-------- Forwarded Message --------
Subject: Re: [QE-users] Output of post-processing pp.x for 1D plot of
the pseudo charge density from individual orbitals
Date: Mon, 15 Apr 2024 14:11:50 +0200
From: Paolo Giannozzi <paolo.giannozzi at uniud.it>
Reply-To: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
To: users at lists.quantum-espresso.org

The third column is the integral of the second one along the chosen
path. It is useful for the radially averaged charge density. Don't know
about the negative sign: it might be an artifact of the interpolation,
or, for ultrasoft pseudopotentials, a case of "negative charge"

Paolo

On 15/04/2024 11:56, Marin Luca wrote:
>
> Dear QE users,
>
>
> I'm facing difficulties in interpreting the output of pp.x. I'm running
> a scf calculation on an isolated atom of Xe and a subsequent
> post-processing in order to plot the (pseudo) charge density coming from
> the individual atomic orbitals. I am running QE v6.4.1
>
> By reading the manual of pp.x (PP/Doc/INPUT_PP.txt), I read that it
> should be possible to obtain a 1D plot (a simple x-y plot of a 1D
> function) of this charge density. I tried to do so with the following
> input file:
>
>
> &INPUTPP
> prefix = 'smoothy',
> outdir = './smoothy/',
> filplot = 'smoothy.dat',
> plot_num = 7,
> kpoint=1,
> kband(1) = 1,
> kband(2) = 18,
> !lsign=.true.
> /
> &PLOT
> filepp(1)= 'smoothy.dat'
> weight(1) = 1.0
>
> iflag=0
> output_format = 0,
>
> fileout = 'smoothy.plt'
> e1(1) = 0.5,
> e1(2) = 0.5,
> e1(3) = 0.5,
> x0(1) = 0,
> x0(2) = 0,
> x0(3) = 0,
> nx = 800
> /
>
> in which my idea is to plot the charge density of each orbital along
> that line defined by the vectors e1 and x0.
>
> The calculation finishes fine, but the output "plottable" files contain
> 3 columns (they look like this):
>
>          0.0000000000       -0.0174697150        0.0000000000
>          0.0012515645       -0.0174697013       -0.0000000007
>          0.0025031289       -0.0174696330       -0.0000000036
>          0.0037546934       -0.0174694282       -0.0000000101
>          0.0050062578       -0.0174689508       -0.0000000216
>
> and many other lines. While I sort of get that the first column is the
> spatial variable and the second should be the charge density (the
> |\psi|^2), I have no clue what the third column is.
>
> Could anyone explain to me what the third column means and what I should
> plot in order to get the pseudo charge density as a function of this
> radial coordinate only? Moreover, even with lsign commented out, some
> values of the second column are negative which is very weird as this
> should be |\psi|^2. Do you also have an answer on this?
>
> I thank you all in advance for your help and time!
>
> Best wishes,
> Luca
>
> ETH Zurich
> Luca Marin
> Materials Theory
> Department of Materials
> HIT G 43.1
> Wolfgang-Pauli-Strasse 27
> 8093 Zurich, Switzerland
> phone +41 44 633 81 67
> luca.marin at mat.ethz.ch <mailto:luca.marin at mat.ethz.ch>
> https://www.theory.mat.ethz.ch <https://www.theory.mat.ethz.ch/>
>
>
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216
_______________________________________________
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
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>)
users mailing list users at lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
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