[QE-users] vc-relax-Atomic wfc used for LDA+U Projector are NOT orthogonalized

[Paolo Giannozzi]

On 30/12/2024 08:57, 李孝红 wrote:

> “Atomic wfc used for LDA+U Projector are NOT orthogonalized”
>  
> When the pressure is less than or equal to 10 GPa, this error does not 
> occur.

it is not an error. The message above reports a piece of useful information

> However, when the pressure is increased to 15 or 20 GPa, an error 
is reported.

this is not possible. The choice of orthogonalized vs not orthogonalized 
atomic orbitals for DFT+U is an input option. It does not change with 
pressure.

Your input is for an older version of QE, by the way. I am not sure 
orthogonalized atomic orbitals for DFT+U are implemented in the QE 
version you are using.

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