[QE-users] pp.x does not appear to recognize all atoms in the cell

[Paolo Giannozzi]

On 26/10/2024 19:01, Vahid Askarpour wrote:

> The cube file has the following first few lines:
> [...]
> The charge zed=19 for K and 35 for Br but here, Br atoms are not read and their charge is zero.
> 
> Is this a bug or an error on my part?

a bug, fixed meanwhile: https://gitlab.com/QEF/q-e/-/merge_requests/2366

Paolo
-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine Italy, +39-0432-558216