Dear Professor, Nishidate, Thank you very much for your comment. I am investigating the emission current pattern from carbon nanotubes using computer simulations. When I investigated the emission current pattern using both Quantum-Espresso and Octopus, I found differences between the two. To find out which is correct, I performed calculations using hydrogen, for which an analytical solution has been obtained. In the case of Octopus, the pattern seemed to be s-orbital: spherical, p-orbital: 2-lobes, d-orbital: 4-lobes. However, in Quantum-Espresso, all the patterns from the 1st to the 10th orders were spherical. I am contacting QE-users to find out if there is something wrong with my calculation method. Since I am using the pw.in file used for carbon nanotubes, I think there are many strange things such as nbnd, ecutwfc, and size of simulation box.
Best regards, Higuchi Toshiharu -----Original Message----- From: users <[email protected]> On Behalf Of [email protected] Sent: Sunday, October 13, 2024 7:00 PM To: [email protected] Subject: users Digest, Vol 207, Issue 11 Send users mailing list submissions to [email protected] To subscribe or unsubscribe via the World Wide Web, visit https://lists.quantum-espresso.org/mailman/listinfo/users or, via email, send a message with subject or body 'help' to [email protected] You can reach the person managing the list at [email protected] When replying, please edit your Subject line so it is more specific than "Re: Contents of users digest..." Today's Topics: 1. Re: The orbitals of a hydrogen atom (Kazume NISHIDATE) ---------------------------------------------------------------------- Message: 1 Date: Sat, 12 Oct 2024 21:38:16 +0900 From: Kazume NISHIDATE <[email protected]> To: Quantum ESPRESSO users Forum <[email protected]> Subject: Re: [QE-users] The orbitals of a hydrogen atom Message-ID: <[email protected]> Content-Type: text/plain; charset=utf-8 Dear Higuchi, > However, the orbitals obtained with Quantum-Espresso (assuming the > ILDOS pattern as the orbital) were all spherically symmetric orbitals > nat = 1, > ntyp = 1, You are considering only one atom in the orthorhombic cell. In this case, the orbitals px, py, and pz cannot be separated unambiguously since the atom cannot distinguish the x, y, or z-axis. In other words, there is no way for the hydrogen to determine the particular axis. Hydrogen is in an ?approximated? vacuum. Hence, these orbitals are energetically degenerated. > ecutwfc = 26 , > ecutrho = 156 , > nbnd = 228, I can't imagine the necessity of considering the 228 bands for only one hydrogen in a supercell. Is it an educational purpose? If so, visualizing the analytically delivered orbital functions should be sufficient. Here are some other notes; The cutoff energy needs to be higher for your purpose. The number 'nbnd=228' is almost nonsense. I?m not sure, but Wannier90 would be able to plot 'molecular orbital' like crystal orbital. But there will be similar restrictions. Or you can try to use the Gaussian or Hondo to produce your higher order orbitals. In these cases, you will be required to specify these particular axes. ???? 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/ ------------------------------ Subject: Digest Footer _______________________________________________ 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 ------------------------------ End of users Digest, Vol 207, Issue 11 ************************************** _______________________________________________ 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
