QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: abhishek77492652 on October 1, 2017, 18:54

Title: Error in optimizing geometry
Post by: abhishek77492652 on October 1, 2017, 18:54

Hello sir,
I am calculating the interlayer diatance  between two graphene layer by using ATK-2014 version but the file is giving error.
Error is attached in photo

Title: Re: Error in optimizing geometry
Post by: Jess Wellendorff on October 3, 2017, 08:31

Looks like a bug that was fixed in newer versions of ATK. Please supply the ATK Python script so that we can check and advise.