1. delete_vasp_large_files.sh

A safe and interactive Bash script to delete multiple file patterns across various directories and/or subdirectories.

Features

• Accepts multiple directories as input
• Accepts multiple file name patterns (e.g., CHG*, *.xml, OUTCAR)
• Option to include or exclude subdirectories
• Shows directory size and top 5 largest files before deletion
• Lists all files that match your patterns before asking for final confirmation
• Requires a single final confirmation (delete) to proceed
• Measures and displays execution time

Usage

Clone the repository or download the script

bash delete_vasp_files.sh

⚠️ Use with caution. This script permanently deletes files after your confirmation.

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2. Exciton Binding Energy Calculator

This script calculates the exciton binding energy (E_exb):

What It Does

The script prompts the user to input:

• Electron effective mass (mₑ) in units of m₀
• Hole effective mass (mₕ) in units of m₀
• In-plane dielectric constant (ε_in)
• Out-of-plane dielectric constant (ε_out) It then calculates:
• Reduced exciton mass:
  [ \mu = \frac{m_e \cdot m_h}{m_e + m_h} ]
• Average dielectric constant:
  [ \epsilon_{\text{avg}} = \frac{\epsilon_{\text{in}} + \epsilon_{\text{out}}}{2} ]
• Exciton binding energy using the hydrogenic model:
  [ E_{\text{exb}} = \frac{13.6057 \cdot \mu}{\epsilon_{\text{avg}}^2} ]

Usage

Run the script in any Python 3 environment:

python exciton_binding_energy.py

Reference

This script is based on the model and methodology described in:

ACS Omega 2021, 6 (17), 11545–11555
DOI: 10.1021/acsomega.1c00734

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