[QE-users] users Digest, Vol 207, Issue 11

[toshi1higu at docomo.ne.jp]

Dear Professor, Nishidate,
Thank you very much for your comment. 

(1) 
> Because you put one hydrogen atom in a large orthogonal supercell under the periodic boundary condition. It corresponds approximately to an isolated > hydrogen in a vacuum.
>The hydrogen atom can't distinguish which is the x-axis. So you obtained pseudo spherical orbital that is the mix of px, py, and pz.  

Thank you for your detailed explanation. I understand.

(2)
> By the way, I can't understand why you need to visualize the shapes of higher order orbitals of a hydrogen atom in a vacuum.

It was my mistake. When calculating the emission current of carbon nanotubes, I calculated the low orbitals from HOMO to HOMO-10. For the orbital calculation of hydrogen atoms, s-orbitals and d-orbitals are sufficient.

(3)
> Is the hydrogen adsorbed on a carbon nanotube?
> If so, you need to calculate the hydrogen + carbon nanotube system.

I calculated two types of carbon nanotubes: those terminated with hydrogen and those not terminated with hydrogen.

Best regards,
Toshiharu Higuchi
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