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<p>Dear Paolo,</p>
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</p>
<p>Thank you very much for your kind and fast (and very helpful) reply!!</p>
<p><br>
</p>
<p>Best,</p>
<p>Luca </p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>Da:</b> Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
<b>Inviato:</b> luned́ 15 aprile 2024 14:13:18<br>
<b>A:</b> Marin Luca<br>
<b>Oggetto:</b> Fwd: [QE-users] Output of post-processing pp.x for 1D plot of the pseudo charge density from individual orbitals</font>
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-------- Forwarded Message --------<br>
Subject: Re: [QE-users] Output of post-processing pp.x for 1D plot of <br>
the pseudo charge density from individual orbitals<br>
Date: Mon, 15 Apr 2024 14:11:50 +0200<br>
From: Paolo Giannozzi <paolo.giannozzi@uniud.it><br>
Reply-To: Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
To: users@lists.quantum-espresso.org<br>
<br>
The third column is the integral of the second one along the chosen <br>
path. It is useful for the radially averaged charge density. Don't know <br>
about the negative sign: it might be an artifact of the interpolation, <br>
or, for ultrasoft pseudopotentials, a case of "negative charge"<br>
<br>
Paolo<br>
<br>
On 15/04/2024 11:56, Marin Luca wrote:<br>
><br>
> Dear QE users,<br>
> <br>
> <br>
> I'm facing difficulties in interpreting the output of pp.x. I'm running <br>
> a scf calculation on an isolated atom of Xe and a subsequent <br>
> post-processing in order to plot the (pseudo) charge density coming from <br>
> the individual atomic orbitals. I am running QE v6.4.1<br>
> <br>
> By reading the manual of pp.x (PP/Doc/INPUT_PP.txt), I read that it <br>
> should be possible to obtain a 1D plot (a simple x-y plot of a 1D <br>
> function) of this charge density. I tried to do so with the following <br>
> input file:<br>
> <br>
> <br>
> &INPUTPP<br>
> prefix = 'smoothy',<br>
> outdir = './smoothy/',<br>
> filplot = 'smoothy.dat',<br>
> plot_num = 7,<br>
> kpoint=1,<br>
> kband(1) = 1,<br>
> kband(2) = 18,<br>
> !lsign=.true.<br>
> /<br>
> &PLOT<br>
> filepp(1)= 'smoothy.dat'<br>
> weight(1) = 1.0<br>
> <br>
> iflag=0<br>
> output_format = 0,<br>
> <br>
> fileout = 'smoothy.plt'<br>
> e1(1) = 0.5,<br>
> e1(2) = 0.5,<br>
> e1(3) = 0.5,<br>
> x0(1) = 0,<br>
> x0(2) = 0,<br>
> x0(3) = 0,<br>
> nx = 800<br>
> /<br>
> <br>
> in which my idea is to plot the charge density of each orbital along <br>
> that line defined by the vectors e1 and x0.<br>
> <br>
> The calculation finishes fine, but the output "plottable" files contain <br>
> 3 columns (they look like this):<br>
> <br>
> 0.0000000000 -0.0174697150 0.0000000000<br>
> 0.0012515645 -0.0174697013 -0.0000000007<br>
> 0.0025031289 -0.0174696330 -0.0000000036<br>
> 0.0037546934 -0.0174694282 -0.0000000101<br>
> 0.0050062578 -0.0174689508 -0.0000000216<br>
> <br>
> and many other lines. While I sort of get that the first column is the <br>
> spatial variable and the second should be the charge density (the <br>
> |\psi|^2), I have no clue what the third column is.<br>
> <br>
> Could anyone explain to me what the third column means and what I should <br>
> plot in order to get the pseudo charge density as a function of this <br>
> radial coordinate only? Moreover, even with lsign commented out, some <br>
> values of the second column are negative which is very weird as this <br>
> should be |\psi|^2. Do you also have an answer on this?<br>
> <br>
> I thank you all in advance for your help and time!<br>
> <br>
> Best wishes,<br>
> Luca<br>
> <br>
> ETH Zurich<br>
> Luca Marin<br>
> Materials Theory<br>
> Department of Materials<br>
> HIT G 43.1<br>
> Wolfgang-Pauli-Strasse 27<br>
> 8093 Zurich, Switzerland<br>
> phone +41 44 633 81 67<br>
> luca.marin@mat.ethz.ch <<a href="mailto:luca.marin@mat.ethz.ch">mailto:luca.marin@mat.ethz.ch</a>><br>
> <a href="https://www.theory.mat.ethz.ch">https://www.theory.mat.ethz.ch</a> <<a href="https://www.theory.mat.ethz.ch/">https://www.theory.mat.ethz.ch/</a>><br>
> <br>
> <br>
> _______________________________________________<br>
> The Quantum ESPRESSO community stands by the Ukrainian<br>
> people and expresses its concerns about the devastating<br>
> effects that the Russian military offensive has on their<br>
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> _______________________________________________<br>
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<br>
-- <br>
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216<br>
_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
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