Dear Experts,

I am using transiesta code to get the I-V characteristics of a 2D structure (defected AGNR sheet). All the calculations (electrode, transiesta and tbtrans) run perfectly for some lower values of applied voltages (0.0 V, 0.4 V and 0.8 V) but a problem regarding SCF convergence arises for 1.2 V or more.

I searched the siesta mail list for the solution and accordingly I changed my bias value from 1.2 V to 1.21 V and then the problem was solved. But the same problem arises again for the higher bias values like 1.5 V, 1.8 V etc.

Could anyone please suggest me what is the wrong with my transiesta input file and how this scf converge problem be avoided for higher applied voltages ??? Because it is very difficult to check transiesta convergence at each and every bias points specially for larger system.

I am also attaching my input transiesta file for your kind consideration.

I am eagerly waiting for your kind reply.

Thanking you.

With regards,

Bibhas