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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?
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?