[QE-users] Extract Ggrid after Gamma trick

[Paolo Giannozzi]

On Fri, Jul 23, 2021 at 10:53 AM Antoine Jay <ajay at laas.fr> wrote:

>
> however, it seems that some G vectors and their coefficients are missing
> when using
> K_POINT gamma, probably due to some symmetries used with the gamma trick.
>

The symmetry is simply \psi(-G) = \psi^*(G). Only half of the sphere of G
vectors is used (N vectors out of 2N+1 in the complete sphere).

Paolo

Does anyone know how to extract the full G grid when gamma is used?
>
> Regards,
>
> Antoine Jay
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-- 
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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