Units and terms
| Term | Meaning |
|---|---|
| Å / angstrom | Length unit for atomic-scale geometry; 1 Å = 10^-10 m. |
| Bohr | Atomic unit of length; approximately 0.529177 Å. |
| eV / Ry | Energy units; 1 Ry is approximately 13.605693 eV. Verify which unit each input field expects. |
| Fractional coordinates | Coefficients of the real-space cell vectors. |
| Reciprocal coordinates | Coordinates in the reciprocal lattice basis; interpretation depends on the declared convention. |
| Γ | The Brillouin-zone center, k = 0. |
| SCF / NSCF | Self-consistent / non-self-consistent electronic calculation. |
| DOS / PDOS | Density of states / projected density of states. |
| DFPT | Density-functional perturbation theory. |
| vCPU / core allocation | Requested execution parallelism; not measured utilization. |
| GiB / MB | GiB uses 1024^3 bytes; this guide labels decimal storage totals in MB and RAM allocations in GiB. |
| Provenance | Source identity, method, metadata, and processing history that explain where a result came from. |
Read alongside the guide
Use the official Quantum ESPRESSO documentation for the exact semantics of pw.x, bands.x, dos.x, projwfc.x, ph.x, q2r.x, and matdyn.x options.
Use Materials Project documentation to understand database structure provenance and conventions; SeeK-path documentation for standardized paths; and BoltzTraP2 documentation for interpolation and transport assumptions.
This guide describes the implemented Phynite interface and its current behavior. It is not a substitute for a method-specific convergence study or validation against the scientific literature.