[QE-users] The orbitals of a hydrogen atom

[ROBERT MIKHAIL GUZMAN ARELLANO]

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>) 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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