QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nooneknows08 on June 26, 2010, 10:19

Title: Problem in I-V characteristics!
Post by: nooneknows08 on June 26, 2010, 10:19

When i run the following script it gives error exceeded max. no of iterations. Please help me find a solution

Title: Re: Problem in I-V characteristics!
Post by: jdgayles16 on June 26, 2010, 22:00

I believe if you change the  line max_steps that will fix your problem. Currently you have the max iterations at 100 and usually when i exceed the 100 steps for my systems, I have set up my geometry incorrectly.


the line is under iteration control parameters in the vnl

and it look like this in your script.py file

iteration_control_parameters = iterationControlParameters(
    tolerance = 1e-005,
    criterion = IterationControl.TotalEnergy,
    max_steps = 100
)
 

Title: Re: Problem in I-V characteristics!
Post by: Anders Blom on June 27, 2010, 17:26

This system will never converge as the geometry makes no sense at all.