[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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