Timeline for Why does it take 5-10 steps to obtain reasonable orbitals during initialization in VASP?
Current License: CC BY-SA 4.0
14 events
| when toggle format | what | by | license | comment | |
|---|---|---|---|---|---|
| S Jan 1, 2022 at 21:03 | history | bounty ended | CommunityBot | ||
| S Jan 1, 2022 at 21:03 | history | notice removed | CommunityBot | ||
| S Dec 24, 2021 at 19:16 | history | bounty started | Jack | ||
| S Dec 24, 2021 at 19:16 | history | notice added | Jack | Canonical answer required | |
| Dec 16, 2021 at 18:33 | vote | accept | Jack | ||
| Dec 17, 2021 at 20:14 | |||||
| Dec 15, 2021 at 19:11 | history | became hot network question | |||
| Dec 15, 2021 at 17:29 | answer | added | Susi Lehtola | timeline score: 5 | |
| Dec 15, 2021 at 14:57 | comment | added | wzkchem5 | I guess the "5-10 steps" refer to iterations within the iterative diagonalization method, not the SCF iterations. In other words, the "Solve KS equation" box is itself an iterative procedure, and that procedure has to be iterated 5-10 steps | |
| Dec 15, 2021 at 14:06 | comment | added | Ian Bush | p.s. I'm not a plane wave guy so I'm guessing, hence comments rather than an answer, but from the little I know I don't see how you can evaluate the KE term in your Hamiltonian given only the electron density | |
| Dec 15, 2021 at 14:01 | comment | added | Ian Bush | And how are you doing the kinetic energy term given just the charge density? | |
| Dec 15, 2021 at 13:06 | comment | added | Jack | @IanBush, I just add a picture to show my idea, I think if I set the charge density as the superposition of all atoms' charge density. I could just do this calculation loop once and obtain reasonable orbitals. | |
| Dec 15, 2021 at 13:04 | history | edited | Jack | CC BY-SA 4.0 |
added 266 characters in body
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| Dec 15, 2021 at 12:50 | comment | added | Ian Bush | Could you please expand on how you plan to perform "get reasonable charge density directly, and use it to calculate the reasonable orbitals by just one step" . | |
| Dec 15, 2021 at 11:05 | history | asked | Jack | CC BY-SA 4.0 |