QuantumATK Forum
QuantumATK => General Questions and Answers => Topic started by: ams_nanolab on February 21, 2017, 15:05
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Has the notation for electrostatic difference potential (delVE) changed with ATK version 2015.x to 2016.x ?
Because earlier it's labeling showed delV_H (which wasn't entirely right as it wasn't Hartree pot. diff) in the viwer for EDP and now shows delV_e ?
Also sign seems reversed when I open old EDD files with new viewer. I can understand the change in labeling but not reversal in the sign.
Please help on this confusion.
Old files viewed in an old version should be right though (apart from the labeling)?
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Yes, the definition of electrostatic difference potential was improved with ATK 2016: http://docs.quantumwise.com/manuals/Introduction.html#atk-2016 (http://docs.quantumwise.com/manuals/Introduction.html#atk-2016)
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I understand that. But does it mean old results are okay, I mean they are indeed the EDP and not the Hartree potential dff. right?
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If you have used ATK 2015 or older to calculate the ElectrostaticDifferencePotential, you should in ATK 2016 and newer compute the HartreeDifferencePotential to get the same results (but in different units; eV vs. Volts). This change was introduced in order to remedy previous inconsistencies in nomenclature.
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That's exactly what I am asking calculations with 2015, viewer in 2015 is okay right?
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Yes, it's not like there was a bug in ATK 2015 wrt. this, so using the VNL 2015 Viewer for visualization should be fine.