QuantumATK Forum

QuantumATK => Scripts, Tutorials and Applications => Topic started by: premkumar85 on July 28, 2009, 07:40

Title: calculting DOS and LDOS
Post by: premkumar85 on July 28, 2009, 07:40

i finished scf calculations for two probe system. now i wish to calculate some physical properities lik DOS, LDOS. Can i use restore check point file option to do it faster? or i have to start it from beginning?. i have attached the script which i used for scf calculation.

Title: Re: calculting DOS and LDOS
Post by: Anders Blom on July 28, 2009, 09:11

Yes, you can certainly use the checkpoint file for this purpose!

If you are writing scripts by hand, have a look at the manual entry for restoreSelfConsistentCalculation() (http://quantumwise.com/documents/manuals/ATK-2008.10/ref.restoreselfconsistentcalculation.html).

In VNL, drop the original geometry on the NanoLanguage Scripter (to make it understand which system you are using). Then go to the "Self-Consistent Calculation" tab and tick "Restore calculation from checkpoint file", enter the NC filename, and UNCHECK "Only use initial density".

Then, set up the analysis as you would otherwise.