Timeline for Unit Cell Parameters for VASP Calculations
Current License: CC BY-SA 4.0
3 events
| when toggle format | what | by | license | comment | |
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| Nov 30, 2021 at 22:37 | comment | added | Camps♦ | In theory, a periodic system will extend from $-\infty$ to $\infty$ in three directions $X,Y,Z$. It occupies the whole space starting from the unit cell and after applying the symmetry operation. A molecular system doesn't have periodicity, it occupies a limited region in space. The issue here is that you can use a software designed for periodic system to calculate non-periodic (isolated/molecular system): using the trick of using fake periodic system: you create a big unit cell and add the molecule to the center of it. Some software are clever enough to identify the system as molecular. | |
| Nov 30, 2021 at 18:19 | comment | added | user1441 | thank you for answering my question and clearing up some of the inadequacy's in my knowledge. Just to be clear, molecular systems, such as the one I edited into my question, are considered non-periodic? | |
| Nov 30, 2021 at 12:38 | history | answered | Camps♦ | CC BY-SA 4.0 |