Deviation in Buckingham Potential Parameter Optimization

GULP
1

I have obtained the Buckingham potential parameters (A, ρ, and C) for individual atomic interactions from the literature. I currently have only one observable (spring constant) to optimize these parameters. When I attempt to optimize a single variable, the optimized value is several orders of magnitude higher than expected. What could be the reason for this deviation, and how can I refine my optimization approach?"

I have attached snippet of my input file.

image
image568×730 7.47 KB

Here is the output before optimization.

1sdaf
1sdaf1486×851 112 KB

Here is the output after optimization.
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image1005×552 12.4 KB

Any guidance would be greatly appreciated.

Best regards,
Aravind

2

I am following up on my previous query regarding the deviation in Buckingham potential parameter optimization.

I am optimizing the Buckingham potential parameters for a material system. However, when I attempt to optimize a single parameter (e.g., A, ρ, or C), the optimized value deviates significantly—by several orders of magnitude—from the expected range. Notably, the starting value for this parameter was already an optimized value obtained from GULP.

Despite this, the optimization process introduces large deviations. What could be causing this deviation? I would be grateful for any insights or suggestions you might have on troubleshooting this issue.

Looking forward to your response.

Best regards,
ARAVIND