Author Topic: Can not open nc file  (Read 1818 times)

0 Members and 1 Guest are viewing this topic.

Offline Aun

  • Regular QuantumATK user
  • **
  • Posts: 9
  • Country: jp
  • Reputation: 0
    • View Profile
Can not open nc file
« on: July 22, 2017, 10:05 »
I am using 2016.4 version and trying to use Tersoff and EAM potentials together. It seems calculation finish correctly according to log file. But I can not open Geometry optimised file of nc file with builder. It says device confrigration error. What should i do to fix this problem. Attached is py file which is using.

Offline Ulrik G. Vej-Hansen

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 425
  • Country: dk
  • Reputation: 8
    • View Profile
Re: Can not open nc file
« Reply #1 on: July 24, 2017, 10:40 »
I have tried to run your script with 2016.4 and I cannot reproduce the problem. I can add the relaxed configuration to the Builder without errors. Please share the specific error message and preferably also a screenshot.

However, looking at the log-file, the relaxation has not converged at all, and the initial forces are extremely large, on the order of 10^6. To me, it looks like either your potential is not very good for this system, or the initial geometry is not appropriate.