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Author Topic: the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)  (Read 3948 times)

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Offline pervanem

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the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)
« on: December 3, 2019, 16:11 »
Hi,
NEGF calculations, I try to prepare the molecular junctions.
But I could not align sulfur atoms.
This operation was easy on older versions of ATK (as 2016, 2017).
https://www.youtube.com/watch?v=aoErF-WpU0c&t=405s

it was very difficult in QuantumATK2018.06.

Can you help me?
thanks...
« Last Edit: December 3, 2019, 16:13 by pervanem »
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Offline mlee

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Re: the align of sulfur atoms for NEGF calculation (gold-antrancenedithole-gold)
« Reply #1 on: December 6, 2019, 09:25 »
If you prefer to use older version of move tool, upcoming release Q-2019.12 includes it as naming of "Advanced "in the move tool.
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