QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: ruyam on January 6, 2015, 22:09

Title: Convergence Issues - No sign of convergence
Post by: ruyam on January 6, 2015, 22:09

Dear QW Staff,

I am facing convergence issues with a following structure of mine. An earlier structure with same atoms but with a slight variation got converged easily but its not working for this structure of mine. Can you please let me know how to solve my problem? Even after 190 iterations, there is no sign of convergence. Please find attached the python code.

Title: Re: Convergence Issues - No sign of convergence
Post by: ruyam on January 8, 2015, 21:54

Pls reply

Title: Re: Convergence Issues - No sign of convergence
Post by: Anders Blom on January 12, 2015, 11:26

The general approach to getting converged results at finite bias is to use the zero-bias solution as starting point, as described in many tutorials, e.g. http://quantumwise.com/publications/tutorials/item/114-i-v-curve-and-voltage-drop