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
Unfortunately, I have no experience with the problem of Transiesta at higher preload points. Jiri Zhanel.
There is no guarantee that transiesta will converge for any bias.
You need to play with convergence parameters for the bias-points that cause you problems. So your approach is the only way to solve the problems.
And also, always check transiesta output for convergence, even if you find it difficult there is NO way around it.
Try reducing the step size when increasing bias and use TSDE TSHS file from previous run?
Best,
I'm also using TranSIESTA for my work. This problem occurs many times, especially if you consider larger biases and/or larger systems for transport calculations. As Dr. Papior suggested, the only way around this problem is to change the bias value a little and rerun the calculations.
Also using the TSDE file of the previous lower bias will significantly reduce the calculation time.
- Badges
- Science topic
- Similar topics
- Biological Science
- Kinesiology
- Running