[CP2K-user] [CP2K:11539] Lattice Constant Optimization

Brian Day 22b... at gmail.com
Fri Apr 5 20:03:47 UTC 2019


Upon deleting the multiple unit cell line, I still see the same behavior, 
albeit with slightly shifted energies. The updated input file is attached. 
Any thoughts?

               Cu - PBE
3.50      -380.74710511332722
3.55      -381.21046655400443
3.60      -381.62830854872220
3.65      -382.00504077482100
3.70      -382.34485794111555
3.75      -382.64897897633034

N.B. The lattice constant of Cu is around 3.60.

-Brian
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