Using Internal Coordinates to Optimize Structures with DFT?

Arman Tannu afta... at gmail.com
Tue Nov 1 17:12:07 CET 2016


Trying to optimize crystalline structure using DFT.
Towards end of optimization, the energy begins to oscillate.
Attempted different optimization algorithms- no success
Believe using internal coordinates may fix problem, but manual does not 
specify how to optimize using internal coordinates

Hello, 

I am currently trying to optimize crystalline structures using DFT. 
However, towards the end of the optimization, the energy values begin to 
oscillate. I have tried using different optimization algorithms, but have 
had no success in fixing the issue.

I believe that using internal coordinates for optimization would solve my 
problem, but the manual has no clear information on how to do so.

Does anyone know how to use internal coordinates to optimize crystal 
structures? If so, I would greatly appreciate an explanation on how it can 
be done.

Thank you!

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