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<p>Dear QE users,</p>
<p><br>
</p>
<p>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</p>
<p>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:</p>
<p><br>
</p>
<p></p>
<div>&INPUTPP</div>
<div>prefix = 'smoothy',</div>
<div>outdir = './smoothy/',</div>
<div>filplot = 'smoothy.dat',</div>
<div>plot_num = 7,</div>
<div>kpoint=1,</div>
<div>kband(1) = 1,</div>
<div>kband(2) = 18,</div>
<div>!lsign=.true.</div>
<div>/</div>
<div>&PLOT</div>
<div>filepp(1)= 'smoothy.dat'</div>
<div>weight(1) = 1.0</div>
<div><br>
</div>
<div>iflag=0</div>
<div>output_format = 0,</div>
<div><br>
</div>
<div>fileout = 'smoothy.plt'</div>
<div>e1(1) = 0.5,</div>
<div>e1(2) = 0.5,</div>
<div>e1(3) = 0.5,</div>
<div>x0(1) = 0,</div>
<div>x0(2) = 0,</div>
<div>x0(3) = 0,</div>
<div>nx = 800</div>
<div>/</div>
<div><br>
</div>
<div>in which my idea is to plot the charge density of each orbital along that line defined by the vectors e1 and x0. </div>
<div><br>
</div>
<div>The calculation finishes fine, but the output "plottable" files contain 3 columns (they look like this): </div>
<div><br>
</div>
<div>
<div> 0.0000000000 -0.0174697150 0.0000000000</div>
<div> 0.0012515645 -0.0174697013 -0.0000000007</div>
<div> 0.0025031289 -0.0174696330 -0.0000000036</div>
<div> 0.0037546934 -0.0174694282 -0.0000000101</div>
<div> 0.0050062578 -0.0174689508 -0.0000000216</div>
<div><br>
</div>
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. </div>
<div><br>
</div>
<div>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? </div>
<div><br>
</div>
<div>I thank you all in advance for your help and time!</div>
<div><br>
</div>
<div>Best wishes,</div>
<div>Luca</div>
<div><br>
</div>
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