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Deterministic generation

Deterministic Generator

The deterministic generator uses functions from the ASE package to generate Quantum Espresso input files. This method is reproducible and does not require any API keys.

Usage

The page for generating input using the deterministic function is shown below.

Deterministic-generator-page

  1. Ensure you have provided all required information on the Data Input page
  2. Click the "Generate Input" button
  3. Review the generated parameters displayed on the page
  4. Download the .zip archive containing:
  5. qe.in: The Quantum Espresso input file
  6. structure.cif: The structure file used
  7. Pseudopotential files (.UPF or .upf): All required pseudopotential files for the compound

Output

After pressing the generation button, information about the used parameters is displayed. The user is prompted to download a .zip archive which contains the input file, the structure file, and pseudopotential files.

Deterministic-generator-page

Generated Parameters

The deterministic generator uses: - Maximum cutoffs from SSSP tables for all elements in the compound - Predicted k-point mesh from the selected ML model (RF or ALIGNN) - Constant smearing: 0.01 Ry Marzari-Vanderbilt - Selected functional and pseudopotential mode

The generated input file is ready to use with Quantum Espresso.