[DFTB-Plus-User] Carbon nanotube in the dftb+ program

[George D Kubas]

Hello,


I am quite new to the program and am trying to set up an 8,0 cnt geometry in a .gen file. When I run the dftb+ program on the source contact file I keep getting the error "Contact 1 does not consist of two rigidly shifted layers". I used http://turin.nss.udel.edu/research/tubegenonline.htmlto generate the atomic positions in a Gaussian format and 13 cell units long. I thought I set up the correct order of device, source layer closest to device, source layer furthest, drain layer closest to the device, and drain layer furthest. I assume my error lies in the self created .gen file. Any help would be greatly appreciated. Thank you for your time.



George
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