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DOS Plotting Guide

This guide explains how to extract and plot Density of States (DOS) from VASP output using VASPkit, and generate high-quality figures suitable for publication.

📁 Folder Structure

Project/
└── DOS/
    ├── INCAR
    ├── POSCAR
    ├── KPOINTS
    ├── TDOS.dat
    ├── PDOS_Ti.dat
    ├── PDOS_B.dat
    ├── ITDOS.dat
    ├── IPDOS_Ti.dat
    ├── IPDOS_B.dat
    ├── plot_all_dos.py
    ├── README.md
    └── plots/
        ├── TDOS.png / .pdf
        ├── PDOS_Ti.png / .pdf
        ├── PDOS_B.png / .pdf
        ├── IPDOS_Ti.png / .pdf
        ├── IPDOS_B.png / .pdf
        ├── ITDOS.png / .pdf
        └── DOS_Master_Summary.png / .pdf

🛠️ Prerequisites

  • Python 3.8+ with numpy and matplotlib
  • VASPkit installed
  • VASP calculation with LORBIT = 11 or 12 in INCAR

Note on POTCAR: Generate the combined POTCAR from your local pseudopotential library using:

cat path/to/Ti-sv/POTCAR path/to/B/POTCAR > POTCAR

📝 Step-by-Step Extraction with VASPkit

  1. Navigate to your DOS folder:

    cd DOS

  2. Launch VASPkit:

    vaspkit

  3. Select DOS Menu: Type 11 and press Enter.

  4. Extract Total DOS: Type 111 – generates TDOS.dat.

  5. Extract Partial DOS (PDOS): Type 113 – enter atom indices (e.g., 1-2 for Ti and B) to generate PDOS_Ti.dat, PDOS_B.dat, etc.

🖥️ Plotting with the Python Script

  1. Run the script:

    python3 plot_all_dos.py

  2. All generated plots and vector PDFs will be organized inside the plots/ directory.

Outputs Summary:

  • TDOS.png / .pdf: Total Density of States.
  • PDOS_*.png / .pdf: Partial Density of States for each element.
  • DOS_Master_Summary.png / .pdf: Combined Master plot featuring all orbital/element contributions.

⚙️ Script Settings (adjustable at top of plot_all_dos.py)

PLOT_DPI = 600                  # PNG resolution
SAVE_PDF = True                 # save vector PDFs
ENERGY_RANGE = [-10.0, 10.0]    # x-axis energy range (eV)
APPLY_ATOMIC_SCALING = False    # keep False for VASPkit 113 output

📚 References