Workflows for material and parameter studies

Several materials in one paper

1. Place the structures in one study project, with clear source names.
2. Use a method whose differences and approximations are documented consistently.
3. Run the appropriate band or DOS calculations for each material.
4. Use a grid for incompatible k-paths or very different energy scales. Use an overlay only when coordinates and references support it.
5. Name layers by material, use a small deliberate color set, and label energy references explicitly.
6. Save the layout as a template for subsequent materials.

One material at several strains

1. Duplicate the baseline structure before applying each strain.
2. Record whether the strain is uniaxial, biaxial, volumetric, or another tensor deformation; a single percent label does not encode the full tensor.
3. Use consistent relaxation constraints and electronic settings across variants.
4. For each imported dataset, record the same condition parameter name and unit plus its numerical value.
5. Choose Parameter series to order panels numerically, including negative strain values.
6. Compare the relevant quantities using a justified energy reference and explain any path normalization.

Band structure next to DOS

1. Use compatible geometry and electronic assumptions for the two calculations.
2. Load both numerical datasets in Figure Lab.
3. Choose Band + DOS pairs and inspect the compatibility notes.
4. Set a common vertical energy interval and verify the zero reference.
5. Tune line density and DOS horizontal range without distorting the shared energy scale.
6. Export a vector figure and retain its Source package.

Convergence or temperature series

Use a generic numerical dataset for derived quantities such as energy per atom versus cutoff, or a quantity-specific transport dataset when available.

Record the parameter and unit explicitly. Keep error estimates and method assumptions in the caption or source metadata rather than implying precision from extra decimal places.

A figure template helps keep sizes and typography stable across the paper, while each dataset retains its own provenance.

Related topics

• Open and interpret calculation results
• Compose a figure
• Energy, k-path, DOS, and fair comparison