Analyze DOS, PDOS, and d-band centers from completed DFT calculations.
npx skills add https://github.com/Hello-QM/catgo-LRG --skill dos-analysis
Please help me install this Agent Skill. Skill: dos-analysis Source: https://github.com/Hello-QM/catgo-LRG/tree/main/.claude/skills/dos-analysis Command: npx skills add https://github.com/Hello-QM/catgo-LRG --skill dos-analysis
Density of states (DOS) analysis extracts electronic structure information from completed DFT calculations, enabling quantitative descriptors for catalytic and magnetic behavior.
Execute a two-step workflow: relax the structure with geometry optimization, then perform a single-point DOS calculation on the relaxed structure.
High-intent search queries and answers about installing and using this skill.
To calculate d-band centers from DFT calculations, you analyze the projected density of states (PDOS) of transition-metal systems. This Skill extracts d-band center metrics from completed single-point calculations to connect electronic structure with catalytic reactivity.
Accurate density of states analysis requires a completed DFT calculation with specific VASP settings: ISMEAR -5 for tetrahedron method, LORBIT 11 for orbital projections, and NEDOS 2001 or higher for fine resolution. These settings ensure reliable DOS and PDOS extraction.
To extract spin-resolved DOS for magnetic systems, you analyze the density of states from DFT calculations with spin polarization enabled. This Skill processes completed calculations to reveal spin-dependent electronic structure and magnetic behavior insights.
Yes, you can analyze PDOS projections by atom and orbital from geometry optimization results. The workflow requires a two-step process: relax the structure with geometry optimization, then perform a single-point DOS calculation on the relaxed structure for accurate electronic-structure analysis.
The best way to identify band gaps from total DOS in DFT calculations is to analyze the overall electronic structure density of states. This Skill processes completed calculations to reveal band-gap information and total DOS profiles for materials science applications.
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