Author Topic: EMTCalculator Parameters for Carbon?  (Read 2723 times)

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Offline adkins.99

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EMTCalculator Parameters for Carbon?
« on: August 28, 2015, 04:26 »
If I go to use the ATK classical calculator it says "note EMTCalculator has no parameters for Carbon." But there is a citation for "Analytical potential for atomistic sumulations of silicon, carbon, and silicon carbide..." and in the script editor it's clearly using the Tersoff_SiC_2005 potential in the calculator block, and the literature reference show the parameters for carbon. So why does it say there are no parameters for carbon? I'm lost.... ???

https://www.quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/ref.tremolox.html


P.S. I neglected to say thanks for the help on my previous posts by the way, thanks!   :)
« Last Edit: August 28, 2015, 04:34 by adkins.99 »

Offline Julian Schneider

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Re: EMTCalculator Parameters for Carbon?
« Reply #1 on: August 28, 2015, 09:00 »
That is nothing to worry about.
ATK-Classical actually comprises 3 calculators: TremoloX, Brenner, and EMT, the last two essentially for historic reasons. When you open the New Calculator widget and select ATK-Classical, VNL checks all of these 3 calculators if they have potentials for the current configuration. If one of these 3 doesn't have parameters for the required elements, then this info message is shown, but hat doesn't mean that there are no parameters available in general.
In your case you can still choose the e.g. the suggested Tersoff potential (from the TremoloXCalculator) without any problem, and simply ignore that message.