[CP2K-user] [CP2K:17439] CuO cell optimization - changes too big

mdsimula...@gmail.com mdsimulationgroup at gmail.com
Sat Aug 6 19:48:48 UTC 2022


I am attempting to cell_opt a 2x3x2 super cell of CuO using PBE-D3.  During 
the optimization, the cell parameters change drastically.  For instance, 
one cell angle changes from ~96 deg to ~90 deg.

I am wondering if I am setting up the system wrong as I have seen some 
literature that uses PBE and does not have massive cell changes.

I have attached my input files.


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