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

[Vahid Askarpour]

Great. Thanks Paolo.

Vahid

> On Oct 27, 2024, at 1:40 PM, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote:
> 
> CAUTION: The Sender of this email is not from within Dalhousie.
> 
> 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
>