Dear QE Users I have a question about the difference between ILDOS and |psi|^2. When I calculated the ILDOS (plot_num=10) and |psi|^2 (plot_num =7) of a hydrogen atom, the patterns were different. In the case of |psi|^2, 1s orbital → spherical, 2p orbital → 2-lobes, and 3d orbital → 4-lobes were obtained. However, in the case of ILDOS, all patterns were spherical. According to the literature, ILDOS can be calculated from |psi|^2 and Dirac's delta function. Even if |psi|^2 is a pattern other than spherical, ILDOS will be spherical. I don't understand the reason for this. Please tell me, (1) In Quantum-ESPRESSO, are ILDOS and |psi|^2 calculated in separate processes? Or is |psi|^2 calculated first and then ILDOS is calculated using this value? (2) Does Dirac's delta function have any effect?
Best regards, Toshiharu Higuchi _______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
