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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: 6341

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 ...