Hi,
I wonder how the dimer separation is defined (or maybe rather how it is used). Is it right that to get the coordinates of the two images in the dimer are
IMAGE1 = POSCAR +.5*DdR*MODECAR
IMAGE2 = POSCAR - .5*DdR*MODECAR
where DdR is the dimer separation? MODECAR is suppose to be a unit vector ...
Search found 1 match
- Thu May 05, 2011 7:14 am
- Forum: VTSTTools
- Topic: Dimer method: Definition of the dimer separation
- Replies: 1
- Views: 6364