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How-to2 min read

PDOS, unfolding, and insets

Advanced imports expose the information actually present in the file. They do not infer a missing orbital identity, calculate unfolding from ordinary eigenvalues, or establish a physical reference automatically.

Complete guide

Projected DOS columns

Import a text or CSV file using Projected DOS columns. The first numerical column is energy and subsequent columns are projections. Name the channels by their true atom/orbital/spin identity.

Choose visible channels and style them in Data. Record the energy unit and reference, and use normalization only when the computational-cell basis is known.

Example / commands
# energy_eV  site_1_s  site_1_p
-1.0  0.20  0.05
 0.0  0.00  0.00
 1.0  0.10  0.30

Precomputed unfolded weights

Use an unfolded-data import for k coordinate, energy, and nonnegative spectral weight. The plot represents the supplied weights as weighted samples.

Ordinary band energies do not contain enough information to derive unfolding weights. Compute the spectral weights with an appropriate external method first.

Example / commands
# k  energy_eV  weight
0.0 -1.0 0.10
0.0  1.0 0.95
1.0  0.5 0.40

Insets

  1. Select a panel and enable an inset.
  2. Choose the intended source and bounds for the magnified region.
  3. Set its position and size so it does not cover important data or axis labels.
  4. Check readability at final publication size, not only while zoomed in.
  5. Keep the inset reference and units consistent with the main panel or explain the difference.

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