Timeline for Why can't DFT calculate the accurate electronic configuration of the Oxygen atom?
Current License: CC BY-SA 4.0
6 events
| when toggle format | what | by | license | comment | |
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| May 9, 2022 at 23:02 | comment | added | Tristan Maxson♦ | @Camps I agree with you conceptually and if we are being fully correct in terminology, however I think most people reading should understand these are orbital energies not bands. Maybe an edit to the original post clarifying terminology could be useful though. To be clear, VASP calls these band energies in the output so its up to the user to be aware band energies == orbital energies when the structure is not periodic | |
| May 9, 2022 at 20:06 | comment | added | anon | Why are you talking about bands where do you have a single atom? Bands are only meaningful for periodical structures. | |
| May 8, 2022 at 8:58 | comment | added | wzkchem5 - Zikuan Wang♦ | @Jack The band energies of the two spin channels are only equal when the net spin is zero, i.e. when the system respects time-reversal symmetry. Note that some textbooks may draw orbital diagrams in a way that alpha and beta orbital energy levels are the same even though the net spin is not zero, but strictly speaking this is an approximation. | |
| May 8, 2022 at 7:54 | comment | added | Ian Bush | Why do you think the energies should be the same given this is an unrestricted calculation? | |
| May 8, 2022 at 5:42 | comment | added | Jack | but the band energies should be the same between two spin channels, the result aren’t as it should be. | |
| May 7, 2022 at 22:34 | history | answered | Tristan Maxson♦ | CC BY-SA 4.0 |