Using Internal Coordinates to Optimize Structures with DFT?

Vladimir Rybkin rybk... at
Tue Nov 1 21:52:57 CET 2016

Dear Arman,

unfortunately, geometry optimization in internal coordinates is not 
implemented in CP2K. 

How large are the oscillations? If they are small, you might as well relax 
the optimization convergence criteria.



вторник, 1 ноября 2016 г., 17:12:07 UTC+1 пользователь Arman Tannu написал:
> 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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