Author Topic: restore scf calculations  (Read 9129 times)

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Offline premkumar85

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restore scf calculations
« 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.

Offline zh

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Re: restore scf calculations
« Reply #1 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/chap.tipstricks.html#sect1.tipstricks.restart.
« Last Edit: July 27, 2009, 02:06 by zh »