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by bjork
Thu May 05, 2011 7:14 am
Forum: VTSTTools
Topic: Dimer method: Definition of the dimer separation
Replies: 1
Views: 6364

Dimer method: Definition of the dimer separation

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 ...