Recently, I started to use the "single" image version of dimer.
The newer version is quite different from the previous one using "two" images.
I have two questions raised in using the newer version:
(1) I wander how CENTCAR differs from CONTCAR from a converged dimer run. Are they supposed to be ...
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- Thu Jan 10, 2008 2:33 pm
- Forum: VTSTTools
- Topic: What is the use of CENTCAR from the dimer run?
- Replies: 1
- Views: 7534