[QE-users] About wave function binary files from scf calculations

[Paolo Giannozzi]

On Wed, Aug 18, 2021 at 7:48 AM DH HAN <dhhan4869 at 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20210818/b5018da1/attachment.html>