On Wed, Aug 18, 2021 at 7:48 AM DH HAN <dhhan4...@gmail.com> 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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