[CP2K-user] [CP2K:21338] Molecular orbital discrepancy in CP2K update

[Alejandro Ibarra Vega]

Hello, my name is Alejandro Ibarra, and I am currently investigating the 
electronic structure of α-Al2O3 using CP2K with hybrid Gaussian and 
plane-wave (GPW) methods. I am writing to seek your advice regarding a 
persistent inconsistency in the orbital character of the Conduction Band 
Minimum (CBM) in my calculations, where I observe a dominant O-s and Al-s 
contribution in my PDOS graphics, while other *studies report Al-s states 
as the primary component.*

My computational method is:


   - CP2K Version: 2024.3
   
Scrip: 

   - PBE0-TC-LRC (hybrid).
   - DZVP-MOLOPT-SR-GTH for Al and O (optimized for short-range).
   - ADMM-DZ (auxiliary density matrix method) *instead of pFIT/cFIT.*
   - Plane-Wave Cutoff: 500 Ry.
   - SCF Convergence: EPS_SCF: 1.0E-6.


The CBM is consistently dominated by O-s orbitals in my results, while the 
literature suggests that Al-p should be the primary contributor. *Could the 
use of ADMM-dz influence the dominance of O-s over Al-s in the CBM?* I'm 
concerned that my results are so different.

Thank you very much for your time and expertise. I would be deeply grateful 
for any insights or suggestions to resolve this discrepancy.

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