Messages

1

Scripts, Tutorials and Applications / Re: Error in Geometry Optimization - Boundary Constraints

« on: May 11, 2017, 09:50 »

Thanks for the response. Just rechecking at the moment with both FFT and then a recentered slab. I don't know why I didn't check just FFT earlier, but it already is showing a faster convergence. I will let you know the final results today and then hopefully this thread can be closed.

2

Scripts, Tutorials and Applications / Re: Error in Geometry Optimization - Boundary Constraints

« on: May 11, 2017, 08:47 »

Thanks for the response. Attached in this message are Cu(111).py and the relevant output file of the last run that I tried. In this case, I attempted to constrain just in the X, Y directions to see if maybe that might reveal more information about the bug, but the result was the same as runs without constraints. I tried this a number of different ways just to see if it was a fluke, but the same error kept popping up. Initially I thought it might be a bug when I had no lattice constraints, but since I was not applying any pressure, there would be no need. Maybe something I misconfigured/unchecked incorrectly?

3

Scripts, Tutorials and Applications / Error in Geometry Optimization - Boundary Constraints

« on: May 10, 2017, 19:06 »

Hello,

I am encountering the following error in v2016.4 on Windows 10 64-bit:
** Back Engine Exception : No boundary constraints set.
** Location of Exception : fastfourier2dcalculator.cpp:532

What I am attempting to do:
- Geometric optimization of a Cu(111) 6x6 surface in order to prepare it for adsorption of DBP molecule

Process:
As a new user, I have been following  the tutorials (Geometry Optimization and Molecule-Surface systems) and then adjusting them to my particular project, but now I am encountering the above error and am stuck. I prepared the Cu(111) 6x6 surface by first creating the bulk Cu, cleaving it, and relaxing it. To save some time during test, I simply created two layers and fixed one of them, allowing the upper layer to relax. After a number of relaxation steps, the system returns the above error, and atkpython.exe stops working.

Any thoughts on how to fix this?