[CP2K-user] [CP2K:17371] Cell_Opt: too large crystal lattice parameters

alberto albesantonocito at gmail.com
Mon Jul 25 09:10:39 UTC 2022

hello cp2k developers 
I performed a cell optimization and geometry optimization of the Y3Al5O12 
The calculations have converged.
In the literature I have found cell parameters of 12.01 A while I have 
found crystal lattice parameters of 12.61 A.
I am attaching the input.
Do you have any suggestions for getting a better deal with experimental 

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