Advanced Features

📓 Chemical bonding analysis, COHP/COOP, and crystal visualization

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What You’ll Learn

• COHP Analysis: Crystal Orbital Hamilton Population analysis
• Chemical Bonding: Understand bonding vs antibonding contributions
• Charge Analysis: Atomic charge partitioning and electron distribution
• 3D Visualization: Visualize covalent bonds in crystal structures

Key Advanced Features

1. COHP on Band Structure

# Define orbital sets for analysis
orbs_dict = [{"Si":["s","p"]}, {"Si":["s","p"]}]

# Generate COHP analysis
COGITOTB.get_COHP("BS", orbs_dict, NN=2, ylim=(-12,5))

2. Uniform Grid Analysis

# Switch to uniform k-point grid
COGITOTB.get_uniform((5,5,5))

# Analyze electron distribution
# This shows where electrons are located

3. COHP on Density of States

# COHP analysis on DOS
COGITOTB.get_COHP("DOS", orbs_dict, NN=1, sigma=0.1, ylim=(-15,1))

4. Crystal Bond Visualization

# Visualize actual covalent bonds in 3D
COGITOTB.get_bonds_figure(energy_cutoff=0.1)

Understanding COHP Results

• Positive values: Bonding interactions (stabilizing)
• Negative values: Antibonding interactions (destabilizing)
• Energy cutoff: Determines which bonds are shown in visualization
• NN parameter: Controls nearest neighbor interactions

Interactive Features

• Dash App: Create interactive COHP analysis interface
• 3D Bonds: Rotate and explore crystal structures
• Hover Data: Get detailed information about specific bonds

Related Documentation

• API: get_COHP - Full COHP analysis options
• API: get_bonds_figure - 3D visualization parameters
• Tutorial: Uniform Analysis - Detailed uniform grid workflow