Can CP2K calculate the cohesive energy of an element?
Enlong Liu
liuen... at gmail.com
Wed Mar 12 10:11:18 UTC 2014
Dear all,
I want to know the cohesive energy of silver atom. Can CP2K give me that
information by simulation? Since for only one atom the cell_opt makes no
sense, and I think the spin of the atom will influence the total energy of
this single atom. So can CP2K take the spin polarization into
consideration, like spin-up or down, spin quantum number etc?
Thanks a lot for your help!
Best regards,
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