Hi Thanks for the reply i checked the MaxSCF iterations before but it was 200 i dont know why it stopped but while running again fixed the problem
also i just wanted to see the difference between a pristine GNR(96 atoms with electrodes) and a one with a single defect, but i was getting very small differences at 2.0v in current carried, so i tried increasing the bias -- regards deepak 3rd Year Under Graduate Electronics Design and Manufacturing IIIT (D&M),Kancheepuram IIT Madras Campus,Chennai
