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
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