Timeline for Introducing a vacuum space in z direction for 2D monolayer calculations
Current License: CC BY-SA 4.0
3 events
| when toggle format | what | by | license | comment | |
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| Apr 11 at 7:18 | comment | added | manju9 | Since in principle Quantum Espresso assumes periodicity in all three directions, your unit cell is periodically repeated in every direction through boundary conditions. The vacuum layer acts as a "buffer" of sort that makes sure that the periodically repeated images in z-direction are far enough apart to eliminate unwanted interaction and give you a monolayer. | |
| Apr 11 at 1:48 | comment | added | Thejan Hasaranga | Thank you for answering my question, @Camps. But there is one unclear point to me, Could you please explain how it would be possible for there to be image interaction in the z direction if I am only using and interested in monolayers in my calculations? | |
| Apr 10 at 11:36 | history | answered | Camps♦ | CC BY-SA 4.0 |