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
_______________________________________________
The Quantum ESPRESSO community stands by the Ukrainian
people and expresses its concerns about the devastating
effects that the Russian military offensive has on their
country and on the free and peaceful scientific, cultural,
and economic cooperation amongst peoples
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
users mailing list [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
