<div dir="ltr"><p>Dear Toshiharu,</p><p>Thank you very much for sharing your input files for <strong>pw.x</strong> and <strong>pp.x</strong>.</p><p>I believe this might be the information you're looking for regarding how to plot a specific Kohn-Sham orbital: <a href="https://www.youtube.com/watch?v=FrY8Sj0zUus">https://www.youtube.com/watch?v=FrY8Sj0zUus</a></p><p>On another note, pseudopotentials do not include all atomic orbitals of the atoms. A pseudopotential only reproduces the valence states (occupied) and the lowest energy unoccupied states. If you open the pseudopotential used in your input file, you will see that it reproduces only the <strong>s</strong> and <strong>p</strong> states of hydrogen atoms. If you are interested in <strong>d</strong> orbitals, you can use a pseudopotential for elements like Nickel or Cobalt.</p>Best regards, <br></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El mié, 9 oct 2024 a las 20:57, Toshiharu Higuchi via users (<<a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear members of Quantum-Espresso,<br>
I am a beginner of Quantum-Espresso. My question is about the orbital of a<br>
hydrogen atom. I calculated the orbital of a hydrogen atom using<br>
Quantum-Espresso. The orbitals of the hydrogen atom have already been<br>
analytically solved. These orbitals are (1) s-orbital is a spherically<br>
symmetric orbital, (2) p-orbitals have two lobes with a node located at the<br>
nucleus, and (3) d-orbitals have two types of orbitals, one kind of orbitals<br>
consist of a cloverleaf shape, with four electron-dense lobes, and another<br>
type of orbital has two lobes oriented in the z-axis with a donut-shaped<br>
ring in the x-y plane.<br>
<br>
However, the orbitals obtained with Quantum-Espresso (assuming the ILDOS<br>
pattern as the orbital) were all spherically symmetric orbitals from the<br>
first orbital to the tenth orbital. I was not able to obtain a pattern with<br>
a shape like p-orbital or d-orbital. <br>
Could someone tell me why the orbital turned out like this?<br>
<br>
My input data is as follows.<br>
<br>
[1] pw.x input<br>
&CONTROL<br>
title = 'QE_H_atom_Orbital_2' ,<br>
calculation = 'scf' ,<br>
restart_mode = 'from_scratch' ,<br>
wf_collect = .true. ,<br>
outdir = '/home/user/tmp/' ,<br>
pseudo_dir =<br>
'/home/user/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,<br>
prefix = 'QE_H_atom_Orbital_2' ,<br>
verbosity = 'high' ,<br>
tstress = .false. ,<br>
tprnfor = .false. ,<br>
tefield = .false. ,<br>
dipfield = .false. ,<br>
lelfield = .false. ,<br>
/<br>
&SYSTEM<br>
ibrav = 8,<br>
A = 20.0 ,<br>
B = 20.0 ,<br>
C = 45.0 ,<br>
nat = 1,<br>
ntyp = 1,<br>
ecutwfc = 26 ,<br>
ecutrho = 156 ,<br>
nbnd = 228,<br>
occupations = 'smearing' ,<br>
starting_spin_angle = .true. ,<br>
degauss = 0.003675 ,<br>
smearing = 'gaussian' ,<br>
nspin = 1 ,<br>
nr1 = 36 ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 2000,<br>
conv_thr = 1.D-6 ,<br>
mixing_mode = 'plain' ,<br>
mixing_beta = 0.05 ,<br>
/<br>
ATOMIC_SPECIES<br>
H 1.00000 H.pz-rrkjus.UPF <br>
ATOMIC_POSITIONS angstrom <br>
H 10.000000000 10.000000000 22.500000000 <br>
K_POINTS gamma <br>
<br>
<br>
[2] pp.x input<br>
[a] 1st ILDOS<br>
&INPUTPP<br>
prefix = 'QE_H_atom_Orbital_2' ,<br>
outdir = '/home/user/tmp' ,<br>
filplot = '1st_QE_H_atom_Orbital_2' ,<br>
plot_num = 10,<br>
emin = -6.4009 ,<br>
emax = -6.3009 ,<br>
/<br>
&PLOT<br>
nfile = 1 ,<br>
weight(1) = 1.0,<br>
iflag = 3 ,<br>
output_format = 5 ,<br>
/<br>
<br>
<br>
[b] 2nd ILDOS<br>
&INPUTPP<br>
prefix = 'QE_H_atom_Orbital_2' ,<br>
outdir = '/home/user/tmp' ,<br>
filplot = '2nd_QE_H_atom_Orbital_2' ,<br>
plot_num = 10,<br>
emin = -0.2168 ,<br>
emax = -0.1168 ,<br>
/<br>
&PLOT<br>
nfile = 1 ,<br>
weight(1) = 1.0,<br>
iflag = 3 ,<br>
output_format = 5 ,<br>
/<br>
<br>
<br>
[c]10th ILDOS<br>
&INPUTPP<br>
prefix = 'QE_H_atom_Orbital_2' ,<br>
outdir = '/home/user/tmp' ,<br>
filplot = '10th_QE_H_atom_Orbital_2' ,<br>
plot_num = 10,<br>
emin = 0.1896 ,<br>
emax = 0.2896 ,<br>
/<br>
&PLOT<br>
nfile = 1 ,<br>
weight(1) = 1.0,<br>
iflag = 3 ,<br>
output_format = 5 ,<br>
/<br>
*************************<br>
Kind regards,<br>
Higuchi<br>
<br>
***************************<br>
Toshiharu Higuchi<br>
Yokohama, Japan<br>
***************************<br>
<br>
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</blockquote></div>