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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