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Author Topic: Error with geometry optimization of rGO  (Read 3979 times)

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Offline hsuya

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Error with geometry optimization of rGO
« on: November 26, 2019, 08:02 »
I am trying to perform the geometry optimization of rGO however I am getting an error "No Pair Potential found" . Please find the script and error file in the attachment.
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Offline mlee

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Re: Error with geometry optimization of rGO
« Reply #1 on: December 13, 2019, 14:28 »
See https://docs.quantumatk.com/manual/SE.html

In the current version of QuantumATK, only the DFTB and Hotbit parameter sets contain a repulsive pair potential term, and only these methods can be used for geometry optimizations.
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