[QE-users] The orbitals of a hydrogen atom

[Lorenzo Paulatto]

> However, the orbitals obtained with Quantum-Espresso (assuming the ILDOS
> pattern as the orbital) were all spherically symmetric orbitals


Dear Higuchi,

I don't think that you can assume the integrated local density of states 
(ILDOS) is equal to the orbital. Because each "p" orbital is asymmetric, 
but their sum is spherically symmetric (p_x + p_y + p_z =1), and 
similarly for the five "d" orbitals. The elongation of the cell that you 
use is not sufficient to really break their degeneracy, as there is too 
much vacuum ll around to have any significant asymmetric interaction.

I would recommend you use plot option 7 of pp to print the actual KS 
wavefunctions, which are pretty much the orbitals for a cell with so 
much vacuum. Don't forget to check the input manuals for the various 
input options of plot_num=7.

Because you are using an ultrasoft pseudopotential, with a large core 
radius, the wavefunctions you'll get may differ significantly from the 
all-electron atomic orbitals. Also, to get 200+ virtual bands a cutoff 
of only 26 Ry is probably (i.e. you are trying to get 200+ accurate 
eigenvalues from a relatively small matrix)

hth



-- 
Dr. Lorenzo Paulatto
IdR @ IMPMC - CNRS UMR 7590 & Sorbonne Université
phone: +33 (0)1 442 79822 / skype: paulatz
http://www.impmc.upmc.fr/~paulatto/ - https://anharmonic.github.io/
23-24/423 B115, 4 place Jussieu 75252 Paris CX 05
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