Basic Analysis

📓 Core COGITO analysis workflows - verification and band structure

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What You’ll Learn

• Quality Verification: Check COGITO model accuracy against DFT
• Parameter Analysis: Understand hopping and overlap decay
• Band Structure: Generate and analyze electronic band structure
• Validation: Compare COGITO results with original VASP calculations

Key Analysis Steps

1. Model Verification

from COGITOpost import COGITO_analyze as coze

# Initialize analysis
COGITOTB = coze(direct, min_hopping_dist=15, min_overlap_dist=15)

# Compare with DFT
COGITOTB.compare_to_DFT(direct)

2. Parameter Quality Check

# Check parameter decay
COGITOTB.plot_hopping()
COGITOTB.plot_overlaps()

3. Band Structure Generation

# Generate band structure
COGITOTB.get_bandstructure(num_kpts=15)
COGITOTB.plotBS(ylim=(-12, 20))

What to Look For

• DFT Comparison: Small errors indicate good COGITO quality
• Parameter Decay: Should show linear decay on log scale
• Band Structure: Should match DFT bands within expected tolerance

Next Steps

• Advanced Features - Explore COHP analysis and crystal bonding
• Installation & Setup - Review setup if needed