README.md

VASP Workflow Collection

This directory contains portfolio-ready VASP setups for topological/surface-oriented studies across multiple spin-orbit and adsorbate configurations.

Naming convention used in this folder

Each main case follows:

• SOC or nSOC: with/without spin-orbit coupling
• H or nH: with/without adsorbed hydrogen
• S117: slab/supercell identifier used in this project

Examples:

• nSOC_nH_S117 → non-SOC, no hydrogen
• SOC_H_S117 → SOC enabled, hydrogen adsorbed

Stage-oriented project structure

Typical stage folders you will see inside each case:

• Relaxation/ → structure optimization
• SCF/ → self-consistent electronic ground state
• Bandstructure/ or V2W/ → non-self-consistent paths / VASP-to-Wannier pipeline
• Wannier90/ → Wannier input setup for TB/model analysis
• ZPE/ → zero-point-energy related setup

This stage separation mirrors production HPC workflows and improves rerun/debug traceability.

Included configurations

• Collinear spin, non-SOC, supercell 1×1×7, no adsorbed H
• Collinear spin, non-SOC, supercell 1×1×7, high H coverage
• Non-collinear spin, SOC, supercell 1×1×7, no adsorbed H
• Non-collinear spin, SOC, supercell 1×1×7, high H coverage
• Non-collinear spin, SOC, supercell 2×1×7, no adsorbed H
• Non-collinear spin, SOC, low-coverage H case (as labeled in project folders)

Typical run sequences

Sequence A: band-focused

1. Relaxation
2. SCF
3. Bandstructure (or equivalent NSCF path)
4. post-processing / plotting

Sequence B: model-building-focused

1. Relaxation
2. SCF
3. V2W
4. Wannier90
5. tight-binding/model analysis

Recruiter/interview note

This folder is organized to show practical DFT engineering habits:

• clear stage decomposition
• explicit case variants (SOC/non-SOC, H/non-H)
• reusable templates for extension to new materials or slab sizes