UT theoretical chemistry code forum

Thanks for checking. I just wanted to make sure that the nebmake.py script was working correctly. I am a little surprised that the IDPP algorithm results in the same pathway as a simple linear interpolation, but my intuition has been wrong many times in the past! I am doing a study to determine the ...

That is certainly a possibility, but I thought it was unlikely to be true for a bond-breaking reaction like this. Please let me know what you find out, and thanks for checking!

Prof. Henkelman, I used the nebmake.py script to generate an initial NEB pathway for a C-H bond breaking reaction in propane using a small transition metal cluster as a catalyst. I found to my surprise that the pathway generated by nebmake.py was identical to the pathway generated by the nebmake.pl ...

Graeme, Thanks for the detailed explanation of the definition of these forces in the original VASP code, which is the one I am currently using to run NEB calculations. I too find it puzzling that this particular force decomposition is written to the OUTCAR file. I don't understand why the name "...

[quote="szygmunt"]I have a question about the meaning of the forces reported in the OUTCAR file during a NEB optimization. They are: TOTAL FORCE, CHAIN FORCE, CHAIN + TOTAL, and tangential force. I have verified that indeed the values for CHAIN + TOTAL are just the sum of CHAIN and TOTAL f...

I have a question about the meaning of the forces reported in the OUTCAR file during a NEB optimization. They are: TOTAL FORCE, CHAIN FORCE, CHAIN + TOTAL, and tangential force. I have verified that indeed the values for CHAIN + TOTAL are just the sum of CHAIN and TOTAL forces. My main question deal...