CP2K DOS Viewer

CP2K DOS Viewer enables researchers to quickly inspect and compare CP2K density of states data, aiding electronic structure interpretation for computational chemists.

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About This Tool

The CP2K DOS Viewer ingests CP2K DOS and PDOS data, normalizes energy axes, and prepares a structured representation of electronic states. It supports both total DOS and atom/orbital-resolved projections, enabling users to assign spectral features to specific elements or orbitals.
Conceptually, the tool treats each energy sample as a point on an energy axis in eV and a corresponding density of states value. It can apply optional Gaussian broadening to mimic instrumental resolution, align the energy zero to the Fermi level when provided, and compute metrics like peak energies, peak heights, and integrated DOS within user-defined windows.
Who benefits: computational chemists studying materials, surface science researchers, and catalyst designers who rely on DOS/PDOS to interpret band gaps, metal–ligand interactions, and dopant effects. Unique value: CP2K-specific parsing, cross-run alignment, and exportable, machine-ready data for reproducible workflows. Core features include robust parsing, multi-run comparison, projection filtering, and data exports.

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How to Use

Provide inputs: supply CP2K DOS/PDOS data files with energy in eV and their DOS values.
Choose data type and range: select total DOS or projected DOS and set energy window.
Set processing options: enable normalization, Fermi alignment, and broadening sigma.
Run calculation: tool parses data, applies smoothing, detects peaks, and computes metrics.
Review & export: examine results, view peak energies and integrated counts, and export as CSV/JSON for further analysis.

Frequently Asked Questions

Find Quick Answers

What formats does the CP2K DOS Viewer accept?

The tool accepts CP2K DOS and PDOS data files with energy arrays in eV and corresponding DOS values, including optional projection labels for atoms and orbitals, in plain text or CSV-like CP2K outputs.

Can I compare multiple runs?

Yes. The tool supports multi-run alignment and cross-run peak comparison. It can normalize and align datasets to enable direct metric comparisons, and exports consolidated results for side-by-side analysis.

Does it support PDOS by atom and orbital?

Yes. The tool can parse PDOS entries labeled by atoms and orbitals, filter projections, and generate per-projector metrics alongside total DOS for attribution of spectral features.

What outputs are produced?

Outputs include parsed energy-DOS arrays, peak metrics (positions, heights, widths), integrated DOS within specified windows, and exportable datasets (CSV/JSON) for downstream analysis.

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