outside the box

Steven Trohalaki steven.t... at mac.com
Thu Apr 26 02:54:45 CEST 2012


Hey, I'm doing DFT optimization of a carbon nanotube and an aromatic  
hydrocarbon that should adsorb on the CNT via pi-pi stacking.

The periodic cell has a=b=30 A, c=17 A; alpha=beta=90 deg, gamma=120  
deg (the tube axis is along the z direction).  The optimization  
completes but when I look at the final set of coordinates, the  
aromatic hydrocarbon is in the cell adjacent to the parent cell.  I've  
tried using @CENTER_COORDINATES but it doesn't help.

Does anyone have any suggestions as to how to keep both molecules in  
the parent cell?

Thanks.

Steve T



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