« previous next »
Pages: [1]   Go Down

Author Topic: Error in optimizing geometry  (Read 2996 times)

0 Members and 1 Guest are viewing this topic.

Offline abhishek77492652

  • QuantumATK Guru
  • ****
  • Posts: 111
  • Country: in
  • Reputation: 0
    • View Profile
Error in optimizing geometry
« 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
Logged

Offline Jess Wellendorff

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 933
  • Country: dk
  • Reputation: 29
    • View Profile
Re: Error in optimizing geometry
« Reply #1 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.
Logged
Pages: [1]   Go Up
« previous next »