*To:* users@lists.quantum-espresso.org
*Subject:* [QE-users] Error in DFT+U calculations with ultrasoft
pseudopotentials
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
<https://pu
021 3:04:59 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] Error in DFT+U calculations with ultrasoft pseudopotentials
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 wh
>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 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
