Hi,
I am trying to comput the phonon dispersion, but i am getting the following
error when running ph.x:
Error in routine offset_atom_wfc (1):
Hubbard manifold with zero occupations is not allowed
SCF runs correctly and completes fine.
As I follow the solution provided in
https://lists.quantum-espresso.org/pipermail/users/2022-September/049504.html
and exchange the Cu and Fe order in the ATOMIC_SPECIES tag in the scf
calculation, and run the file again, this error is still there.
I am using v7.2. Sample input to reproduce the error is located here:
https://drive.google.com/drive/folders/1_rEVyhO4BtyFJPLzbQiAXUljBaG6YAZo?usp=sharing
I am not sure if this is a bug or user error on my part.
Thank you for your help!
Weng
Shih-Han Weng
Research assistant, Institute of Atomic and Molecule Science, Taiwan
Incoming PhD, Department Chemistry, California Institute of Technology
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