[QE-users] The orbitals of a hydrogen atom

[toshi1higu at docomo.ne.jp]

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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