QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hsuya on November 26, 2019, 08:02

Title: Error with geometry optimization of rGO
Post by: hsuya 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.

Title: Re: Error with geometry optimization of rGO
Post by: mlee 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.