Timeline for Dealing with symmetry of ordered primitive cell during DFT structure relaxation
Current License: CC BY-SA 4.0
7 events
| when toggle format | what | by | license | comment | |
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| Jul 28, 2020 at 4:36 | answer | added | Tristan Maxson | timeline score: 5 | |
| Jul 28, 2020 at 0:50 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Jul 21, 2020 at 15:40 | comment | added | DoubleKx | That's right, the structure on average is disordered. So the structure is known by diffraction methods to be cubic and exhibits disorder on certain Li sites (partial occupancy on the sites). I found the primitive cell, then created several different configurations by ordering the Li atoms in the primitive cell. | |
| Jul 21, 2020 at 7:40 | comment | added | ProfM | +1 Can you clarify your question? If the cell is disorered, what do you mean it has cubic symmetry? Does this mean "on average"? Also, what do you mean by "ordered it to create several configurations"? I would naïvely think that there is a single ordered configuration with high symmetry? | |
| Jul 21, 2020 at 3:45 | comment | added | Nike Dattani - No Free Time | +1 for all the effort you've put into answering the question before asking for help! Hopefully a VASP expert can help you :) | |
| Jul 21, 2020 at 3:45 | history | edited | Nike Dattani - No Free Time | CC BY-SA 4.0 |
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| Jul 21, 2020 at 3:35 | history | asked | DoubleKx | CC BY-SA 4.0 |