I have build a two-probe system about Nanotube-gnr junctions ,and I have been optimized the electrode and the GNR separately .But when I optimize the two-probe constructure, the error about the geometric_constraints appears whenever the geometric_constraints is () or (0,1,)(the error message ---
file............line in ?
geometric_constraints = ( )
ATKError: bad allocation
the append file is the script which has no elements and coordinates
How can I solve this problem ? Thanks a lot!