At some points in DOS figure TDOS appeared to be less than the individual atom contribution(PDOS). Any justification?
In PDOS calculations, TDOS may appear less than the sum of individual atomic contributions due to the following reasons:
1. Projection basis limitations: PDOS is computed by projecting wavefunctions onto localized atomic orbitals, which are not complete in the full plane-wave basis. 2.Overlap issues: Delocalized states (especially conduction band states or from hybridized orbitals) may not be fully captured by atomic projections. 3. Numerical shortness and cutoff errors: Low-projection weight states may be filtered out below a threshold.
Therefore, TDOS is typically greater than or equal to the sum of PDOS, and discrepancies are expected. This does not imply an error but is a known limitation of projection-based analysis.
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