QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Aun on July 22, 2017, 10:05

Title: Can not open nc file
Post by: Aun 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.

Title: Re: Can not open nc file
Post by: Ulrik G. Vej-Hansen 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.