Dear Higuchi, > However, in Quantum-Espresso, all the patterns from the 1st to the > 10th orders were spherical.
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. Suppose you decompose the wave function elements px from the states by projecting spherical harmonics specifying the x-axis explicitly. In that case, you may also be able to decompose the other orthogonal py and pz orbitals, too. 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. > I am investigating the emission current pattern from carbon > nanotubes using computer simulations. Is the hydrogen adsorbed on a carbon nanotube? If so, you need to calculate the hydrogen + carbon nanotube system. Best regards, 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 [email protected], [email protected] https://sites.google.com/site/nisidatelab/ _______________________________________________ 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
