Choose the calculation your question requires
Find the observable your question needs, then open the calculation that produces it. Use A–C when you still need a structure, model, numerical setup, relaxed geometry, or reference state; use E when you need to judge or preserve the result.
Start from the research question
Choose the observable that can answer the question, then open the existing task that produces or tests it. All target calculations assume a trustworthy model, method, numerical baseline, and reference state.
| Question | Observable or evidence | Start here |
|---|---|---|
| Have the declared geometry-optimization conditions been satisfied? | Accepted coordinates, every relevant force component, stress for relaxed cell degrees of freedom, and evidence that the electronic state remained the intended one. | Optimize the Structure |
| What is the formation or reaction energy? | A normalized energy or free-energy difference for an explicitly balanced reaction and declared reference states. | Relative Energies and Formation Energies |
| Is this composition stable against decomposition? | Energy above a lower convex envelope constructed from a sufficiently complete competing-phase set at common thermodynamic conditions. | Compositional Phase Stability and Convex Hulls |
| Is the reference state metallic? | Converged full-zone electronic sampling around the Fermi level, supported by a converged density of states referenced to the same Fermi level. | Fermi Surface and Full-Brillouin-Zone Analysis |
| Is the structure dynamically stable in the harmonic approximation? | A qualified harmonic phonon spectrum over the q-space domain required by the claim, with apparent imaginary modes challenged against numerical and acoustic-consistency errors. | Harmonic Phonons |
| Could conventional phonon-mediated superconductivity be supported? | Qualified phonons, electron-phonon matrix elements, an Eliashberg spectral function, coupling strength, logarithmic phonon frequency, and a declared transition-temperature model. | Electron–Phonon Coupling |
| Which surface termination is energetically favored? | Comparable surface energies for explicitly defined facets, terminations, reconstructions, and chemical-potential conditions. | Surface Energy and Work Function |
| What is the work function of this surface? | A side-specific field-free vacuum potential plateau minus a compatible Fermi level from the same qualified slab calculation. | Surface Energy and Work Function |
| How favorable is adsorption, and which site is preferred? | Comparable adsorption energies or free energies across declared sites, coverages, periodic cells, molecular references, and surface states. | Adsorption Energies |
| Where did charge redistribute? | A difference density built from compatible component densities on the same cell, geometry, grid, and electronic convention, with an integral-closure check. | Charge Density and Charge Redistribution |
If a calculation fails or you need to translate the same scientific task into another code, start with the copy-ready Quick Reference, Troubleshooting, the Software Bridge, or the Tools & Resources catalog.
Choose the next task
Open the task that produces or checks the object you need. D is grouped by target quantity; this directory is not a required linear sequence.
A · Structure & Model
Obtain a trustworthy structure and build the model required by the study.
B · Method & Numerical Setup
Choose a physically appropriate setup and establish numerical reliability.
C · Reference State
Establish the structure and electronic state used by later calculations.
D · Target Calculations
Select the calculations required by the scientific question.
D1 · Energetics and Stability
Energy differences, thermodynamic references, and structural or compositional stability.
D2 · Electronic and Magnetic Properties
Electronic structure, charge, bonding, and magnetic observables.
- Band Structure
- Density of States and Projected Density of States
- Fermi Surface and Full-Brillouin-Zone Analysis
- Charge Density and Charge Redistribution
- Electrostatic Potential and Band Alignment
- Chemical Bonding Analysis
- Magnetic Configuration and Ground-State Comparison
- Magnetic Anisotropy and Exchange Interactions
D3 · Mechanical, Electric, and Lattice Response
Mechanical, dielectric, polar, vibrational, thermal, and electron–phonon response.
D4 · Kinetics and Finite Temperature
Transition pathways, diffusion, dynamics, and finite-temperature sampling.
D5 · Optical, Excited-State, Topological, and Transport Calculations
Spectroscopy, quasiparticles, excitons, topology, and electronic transport.
E · Validation, Interpretation & Reproducibility
Turn calculations into an interpretable, supported, and reusable study.