Calculations

Every published record came out of one set of calculations, defined by:

• an electronic-structure code;
• a calculation task;
• a pseudopotential family;
• an ordered parameter schedule;
• explicit submission and convergence rules.

A page here gives those settings, a script that runs the same calculations yourself, and what you can do with the published data without running anything.

What produced what

Calculations	Published as
QE SCF k-point sweeps	52713-55d86 · mcpnq-g1j55
QE nscf band structures	r3byg-xp284

The two SCF records are two views of one body of calculations: one is the converged mesh per structure, the other the full per-calculation output.