Dear QE users and developers,
We are investigating CeO2. We would like to reproduce the results of
this paper ( https://pubs.acs.org/doi/10.1021/jp0511698 ), but when we
tried to perform DFT+U calculation using
Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF and O.pbe-n-rrkjus_psl.1.0.0.UPF, which
can be do
>From file Doc/release-notes:
---
Fixed in 6.8 version:
[...]
Also fixed a "wrong offset" error that could occur in DFT+U for some
relativistic PP files (found in a report by Ignacio Martin Alliati)
---
Paolo
On Wed, Dec 15, 2021 at 3:13 PM Yusuke KONISHI
wrote:
> Dear QE users and de
Dear Yusuke,
Since you are using scalar-relativistic PPs (so Paolo's important warning does
not apply to your case) you need to pay attention to the following.
The pseudo Ce.pbe-spdn-rrkjus_psl.1.0.0.UPF does not contain f electrons, while
in QE the Hubbard manifold for Ce is hard-coded and i
Between next Friday and next Monday
Paolo
On Wed, Dec 15, 2021 at 8:32 AM Yifan Zhou wrote:
> Dear Dr. Giannozzi,
>
> Thank you for your information! Would you mind letting me know any
> estimate over when 7.0 will be released?
>
> Regards,
> Yifan Zhou
>
> On Mon, Dec 13, 2021 at 12:39 AM Pao
Dear all,
I'm looking for a person interested in a one year fellowship on the
simulation with Quantum Espresso of catalytic materials for
electro-reduction of CO2 to fuels.
If you are interested, please contact me using the email below.
Best regards,
Mauro Sgroi.
Centro Ricerche FIAT - Italy
mau
