[QE-users] Hubbard error in ph.x

[Weng, Shih-Han]

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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