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 *************************************************************** _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
