VASP Tools#

Utilities for analyzing and validating VASP calculations.

vasp-conv - Convergence Analysis#

Analyze geometry optimization convergence from VASP OUTCAR files.

Usage#

matchest vasp-conv [FILENAME]

Shows for each ionic step: total energy, energy difference, maximum force, maximum stress, time, and convergence status.

vasp-check - Input Validation and Parallelization#

Comprehensive VASP input file checker for optimal parallelization and efficiency.

Usage#

matchest vasp-check [DIRECTORY] [OPTIONS]

Options#

  • --recursive/--no-recursive - Recursively scan subdirectories (default: True)

  • -o, --output PATH - Write report to file

  • --table/--no-table - Display as table (default: True)

  • --queue - Scan running/queued SLURM jobs instead of directory

Examples#

# Check single calculation
matchest vasp-check .

# Scan directory recursively
matchest vasp-check /calculations --recursive

# Check running SLURM jobs
matchest vasp-check --queue

# Generate report file
matchest vasp-check /calculations --output report.txt

What It Checks#

The checker analyzes:

Parallelization:

  • NCORE, KPAR, NPAR settings

  • Number of MPI tasks

  • Band and k-point parallelization efficiency

Computational Efficiency:

  • Computational cost estimation (n_kpoints × n_bands²)

  • K-point spacing validation

  • Long electronic/ionic loop detection

Input Validation:

  • File consistency (INCAR, POSCAR, POTCAR, KPOINTS)

  • Hybrid DFT detection

Common Issues Detected#

  • Missing parallelization tags for large calculations

  • NCORE too small resulting in inefficient band groups

  • KPAR larger than k-points

  • Unusual k-point spacing

  • Very long LOOP/LOOP+ times

vasp-max-force - Track Maximum Forces#

Extract maximum forces from each VASP ionic step.

Usage#

matchest vasp-max-force OUTCAR

Shows the maximum force magnitude and atom index for each ionic step.

trim-vasprun - Reduce vasprun.xml Size#

Remove specific XML tags from vasprun.xml to reduce file size.

Usage#

matchest trim-vasprun INPUT_FILE TAG_TO_REMOVE

Examples#

# Remove projected DOS
matchest trim-vasprun vasprun.xml projected

# Remove partial charge data
matchest trim-vasprun vasprun.xml partial

Warning: This tool permanently modifies the vasprun.xml file. Make backups before use!