Input Data Description

DeepPseudopot consumes a structured bundle of configuration files and reference data. This page provides an overview, while the detailed definitions live in:

• Global Calculations Settings — every key accepted in NN_config.par.
• System-specific Data Files — formats for all other input files.

Quick Checklist

• Select a workflow mode. Populate NN_config.par using the categories documented in Global Calculations Settings.
• If you want reciprocal-space regularization, set the optional penalty keys in NN_config.par such as penalize_starting, penalize_lambda, penalize_mag_threshold, and penalize_mag_lambda.
• Prepare each system_X family (system_X.par, input_X.par, kpoints_X.par, bandWeights_X.par, expBandStruct_X.par) following System-specific Data Files.
• Add initialization sources (init_<atom>Params.par, init_qSpace_pot.par, init_PPmodel.pth).
• Stage optional Monte Carlo, electron-phonon coupling, or reciprocal-space inputs, etc. only when the associated flags in NN_config.par or input_X.par are enabled.

Input Directory Layout Template

Organize each run so that all required inputs live under a single directory, referenced as inputs/ when calling python main.py <inputs> <results>. A minimal tree looks like:

inputs/
├── NN_config.par
├── system_0.par
├── input_0.par
├── kpoints_0.par
├── bandWeights_0.par
├── expBandStruct_0.par
├── init_GaParams.par
├── init_NParams.par
└── ... (additional systems or optional files)

For multi-system bundles, repeat the system_X family with incremented indices (X = 0, 1, ...). Keep atom ordering consistent across related files so that initialization parameters align with the lattice definitions.

File Families at a Glance

Family	Applies to	Required?	Detailed reference
NN_config.par	Whole run	Yes	Workflow mode, NN architecture, optimizer, diagnostics.
system_X.par, input_X.par	Each system X	Yes	Cell geometry, atom order, basis convergence parameters, band plotting hints.
kpoints_X.par, bandWeights_X.par, expBandStruct_X.par	Each system X	Yes	Band structure \(\mathbf{k}\)-paths, per-band weights, and reference band structure energies.
qpoints_X.par	Workflows that require electron-phonon coupling	Optional	Defines phonon sampling \(\mathbf{q}\)-points in reciprocal space.
init_<atom>Params.par, init_qSpace_pot.par, init_PPmodel.pth, init_AdamState.pth	Initialization stage	Optional	Targets of model initialization, choose among analytic Zunger params, tabulated potentials, or pretrained checkpoints.
mcOpts*.par, <atom>ParamSteps.par, mc_beta_schedule	Monte Carlo workflows (mc_bool = 1)	Optional	Configure MC movement step sizes, temperature schedules, or standalone MC scripts.
expCoupling_*.dat, expDefPot*.par	Training targets	Optional	Additional target observables that enter into the loss definition (electron-phonon coupling or deformation potentials).

Once everything checks out, proceed to Workflow Modes to pick a training mode and follow Installation & Quick Start for launch commands.