4. Input and Output Reference

4.1. Overview

This page summarizes the input and output files used by the CLI, the Barbieri/Van Hove backend, and the EEASiSSS backend. It is a quick reference; the detailed formats live in the backend guides and examples.

4.2. Inputs

4.2.1. Command-line inputs (phsh.py)

  • --bulk and --slab accept either: - CLEED input files (*.bul, *.inp) - MTZ cluster input files (*_bulk.i, *_slab.i, or cluster.i)

  • --input accepts a cleedpy-style JSON/YAML document. The schema lives in phaseshifts.leed._CLEEDPY_SCHEMA and is validated when jsonschema is installed. Required top-level keys: unit_cell, bulk_layers, overlayers.

  • --backend selects the calculation backend (bvh, eeasisss, viperleed). Use --backend-params for backend-specific input files: - EEASiSSS native: inputX (model file) and inputA (atomic orbital list). - ViPErLEED mode: PARAMETERS file.

4.2.2. Input file inventory (Barbieri/Van Hove)

Simplified file flow

Stage

Inputs

Outputs

Notes

Atorb (PhSh0)

atorb per element

at_*.i / atelem*.i

Atomic orbital charge densities

Muffin-tin (PhSh1 / cavpot)

cluster.i, atomic.i

mufftin.d, *.bmtz

atomic.i is concatenated at_*.i

Phase shifts (PhSh2*)

mufftin.d

phasout, dataph.d, inpdat

Algorithm depends on nform

Postprocess (PhSh3 / conphas)

phasout or *.ph

*.phs / *.cur

Removes pi-jumps and formats output

Example inputs live under phaseshifts/examples/input_files/ and phaseshifts/examples/CLEED/.

4.3. Outputs

4.3.1. Primary outputs

  • phsh.py writes one phase shift file per element. The extension and format are controlled by --format: - cleed writes *.phs and copies to $CLEED_PHASE when set. - curve writes *.cur for plotting. - viperleed follows ViPErLEED conventions. - none keeps the backend raw output filenames.

4.3.2. Intermediate outputs

  • The default workflow uses a temporary directory. Use --tmpdir to override and --store to keep intermediate files.

  • Intermediate files commonly include: - *_bulk.i, *_slab.i (generated MTZ inputs) - *_mufftin.d (muffin-tin potential) - *_phasout.i, *_dataph.d, *_inpdat.txt - *.ph per element before formatting

4.4. See Also