[CP2K-user] [CP2K:11546] Lattice Constant Optimization

[Krack Matthias (PSI)]

Hi Brian

Indeed, the lattice constant of Cu is about 3.61A, but, as far as I know, Cu has a fcc and not a diamond structure.

Matthias

Von: cp... at googlegroups.com <cp... at googlegroups.com> Im Auftrag von Brian Day
Gesendet: Freitag, 5. April 2019 22:04
An: cp2k <cp... at googlegroups.com>
Betreff: Re: [CP2K:11546] Lattice Constant Optimization

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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