QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: premkumar85 on July 24, 2009, 06:55

Title: restore scf calculations
Post by: premkumar85 on July 24, 2009, 06:55

Hello,

I am calculating the transport properties of gold two probe system.  I mentioned 300 iterations for convergence in the script. when i run this script i got the error "exceeded the maximum number of self-consistent iterations". so I need to increase the iteration steps. But i wish to continue from last iteration(i.e from 300 iteration). I don't know how to do it with netCDF file. I have attached the script and log for your attention.

Title: Re: restore scf calculations
Post by: zh on July 26, 2009, 03:00

By means of "restoreSelfConsistentCalculation()", you can easily restart your job from the last iteration. Please refer to the manual here:
http://quantumwise.com/documents/manuals/ATK-2008.10/ref.restoreselfconsistentcalculation.html (http://quantumwise.com/documents/manuals/ATK-2008.10/ref.restoreselfconsistentcalculation.html)
http://quantumwise.com/documents/manuals/ATK-2008.10/chap.tipstricks.html#sect1.tipstricks.restart (http://quantumwise.com/documents/manuals/ATK-2008.10/chap.tipstricks.html#sect1.tipstricks.restart).