Supplemental information for "The Shirley reduced basis: a reduced order model for plane-wave DFT"

Each directory is setup as a test suite for use will the qe-test.py script (see maxhutch/qe-tools). This includes a pseudo directory with pseudopotentials and a config file If you want to use the script's comparison abilities, you'll need to run the ref job once and put the output back into the ref directory.

• ref: reference plane-wave calculation
• srb: srb calculation with defaults
• srb-opt: srb calculation that satisfies agreement constraints
• fast: srb calculation that satisfies relaxed agreement constraints (e.g. forces only for MD)
• no-red: no reduced density matrix
• no-aux : no auxiliary projectors

• q-cor : only use BZ corners for q-points
• q-edg : use BZ corners and edge centers for q-points
• q-cen : use BZ corners, edge centers, face centers, and zone center for q-points
• red{N} : defaults + \sigma_x^2 = 1.d-{N} (except for N=0, which is \sigma_x^2 = 0)
• tol{N} : defaults + \sigma_b^2 = 1.d-{N} (except for N=0, which is \sigma_b^2 = 0)

• dens{N} : defaults + \sigma_\rho^2 = 1.d-{N} (except for N=0, which is \sigma_\rho^2 = 0)

• fre-{N} : defaults + \epsilon_f = 1.d-{N} (except for N=0, which is \epsilon_f = 0)
• sav-{N} : defaults + n_L = {N}

These directories contain sweeps of E_cut. The runs srb-{N} and ref-{N} have Ecut = {N}. The ref job has E_cut = 128. The suffix of the directory, i.e. Au-conv-{D}, is the negative log of \sigma_b^2. That is, Au-conv-{D} has srb runs with \sigma_b^2 = 1.d-{D}. The directory with no suffix has D = 14, which is a good approximation of zero in this context.