On Wed, Aug 18, 2021 at 7:48 AM DH HAN <[email protected]> wrote:
I thought that when I put 'K_POINTS gamma', the scf calculation is done at
> real space completely, but I found that those values contain imaginary
> components.
>
The Kohn-Sham orbitals are real in real space; plane-wave components are
not, but \psi(-G)=\psi^*(G) and only half of the plane waves are stored.
The orthonormality relation becomes
2Re\sum_G\psi^*_i(G)\psi_j(G)+\psi_i(G=O)\psi_j(G=0) = \delta_{ij}
where the sum runs over the computed G-space components (except G=0).
P.
--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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