[QE-users] The orbitals of a hydrogen atom
toshi1higu at docomo.ne.jp
toshi1higu at docomo.ne.jp
Fri Oct 11 14:10:39 CEST 2024
Dear Professor Robert,
thank you very much for your helpful comment.
According to your explanation, 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 *s* and *p* states of hydrogen atoms.
However, in my calculations, the orbit is spherical even in the *p* state.
Could you please tell me the reason for this?
Best regard,
Toshiharu Higuchi
From: ROBERT MIKHAIL GUZMAN ARELLANO <rguzmana at unmsm.edu.pe>
Sent: Friday, October 11, 2024 5:11 AM
To: toshi1higu at docomo.ne.jp; Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
Subject: Re: [QE-users] The orbitals of a hydrogen atom
Dear Toshiharu,
Thank you very much for sharing your input files for pw.x and pp.x.
I believe this might be the information you're looking for regarding how to plot a specific Kohn-Sham orbital: https://www.youtube.com/watch?v=FrY8Sj0zUus
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 s and p states of hydrogen atoms. If you are interested in d orbitals, you can use a pseudopotential for elements like Nickel or Cobalt.
Best regards,
El mié, 9 oct 2024 a las 20:57, Toshiharu Higuchi via users (<users at lists.quantum-espresso.org <mailto:users at lists.quantum-espresso.org> >) escribió:
Dear members of Quantum-Espresso,
I am a beginner of Quantum-Espresso. My question is about the orbital of a
hydrogen atom. I calculated the orbital of a hydrogen atom using
Quantum-Espresso. The orbitals of the hydrogen atom have already been
analytically solved. These orbitals are (1) s-orbital is a spherically
symmetric orbital, (2) p-orbitals have two lobes with a node located at the
nucleus, and (3) d-orbitals have two types of orbitals, one kind of orbitals
consist of a cloverleaf shape, with four electron-dense lobes, and another
type of orbital has two lobes oriented in the z-axis with a donut-shaped
ring in the x-y plane.
However, the orbitals obtained with Quantum-Espresso (assuming the ILDOS
pattern as the orbital) were all spherically symmetric orbitals from the
first orbital to the tenth orbital. I was not able to obtain a pattern with
a shape like p-orbital or d-orbital.
Could someone tell me why the orbital turned out like this?
My input data is as follows.
[1] pw.x input
&CONTROL
title = 'QE_H_atom_Orbital_2' ,
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
wf_collect = .true. ,
outdir = '/home/user/tmp/' ,
pseudo_dir =
'/home/user/user/espresso-5.0.1/espresso-5.0.1/pseudo/' ,
prefix = 'QE_H_atom_Orbital_2' ,
verbosity = 'high' ,
tstress = .false. ,
tprnfor = .false. ,
tefield = .false. ,
dipfield = .false. ,
lelfield = .false. ,
/
&SYSTEM
ibrav = 8,
A = 20.0 ,
B = 20.0 ,
C = 45.0 ,
nat = 1,
ntyp = 1,
ecutwfc = 26 ,
ecutrho = 156 ,
nbnd = 228,
occupations = 'smearing' ,
starting_spin_angle = .true. ,
degauss = 0.003675 ,
smearing = 'gaussian' ,
nspin = 1 ,
nr1 = 36 ,
/
&ELECTRONS
electron_maxstep = 2000,
conv_thr = 1.D-6 ,
mixing_mode = 'plain' ,
mixing_beta = 0.05 ,
/
ATOMIC_SPECIES
H 1.00000 H.pz-rrkjus.UPF
ATOMIC_POSITIONS angstrom
H 10.000000000 10.000000000 22.500000000
K_POINTS gamma
[2] pp.x input
[a] 1st ILDOS
&INPUTPP
prefix = 'QE_H_atom_Orbital_2' ,
outdir = '/home/user/tmp' ,
filplot = '1st_QE_H_atom_Orbital_2' ,
plot_num = 10,
emin = -6.4009 ,
emax = -6.3009 ,
/
&PLOT
nfile = 1 ,
weight(1) = 1.0,
iflag = 3 ,
output_format = 5 ,
/
[b] 2nd ILDOS
&INPUTPP
prefix = 'QE_H_atom_Orbital_2' ,
outdir = '/home/user/tmp' ,
filplot = '2nd_QE_H_atom_Orbital_2' ,
plot_num = 10,
emin = -0.2168 ,
emax = -0.1168 ,
/
&PLOT
nfile = 1 ,
weight(1) = 1.0,
iflag = 3 ,
output_format = 5 ,
/
[c]10th ILDOS
&INPUTPP
prefix = 'QE_H_atom_Orbital_2' ,
outdir = '/home/user/tmp' ,
filplot = '10th_QE_H_atom_Orbital_2' ,
plot_num = 10,
emin = 0.1896 ,
emax = 0.2896 ,
/
&PLOT
nfile = 1 ,
weight(1) = 1.0,
iflag = 3 ,
output_format = 5 ,
/
*************************
Kind regards,
Higuchi
***************************
Toshiharu Higuchi
Yokohama, Japan
***************************
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