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
[email protected] <mailto:[email protected]>
https://www.theory.mat.ethz.ch <https://www.theory.mat.ethz.ch/>
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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)
users mailing list [email protected]
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