Introduction

rsgrad is an open-source command-line tool to help VASP players play better with VASP.
rsgrad is written proudly in pure Rust.

Now rsgrad provides several features:

1. Track the relaxation and MD (molecular dynamics) progress;
2. Calculate and visualize the DOS (density of states) and pDOS (projected DOS);
3. Plot and visualize the band structure and fat band structure;
4. Save the frames with given MD or relaxation trajectory;
5. Calculate charge density difference;
6. Analyze the vibration eigen values and eigen vectors;
7. Plot the wave function at given bands in real-space;
8. Plot the wave function at given bands in real-space then integrate it over specified plane;
9. Plot and visualize the work function;
10. Split POSCAR;
    Convert between fractional coordinates and Cartesian coordinates;
    Format POSCAR;
11. Generate POTCAR according to POSCAR;
12. Calculate Transition Dipole Moment;
13. Calculate band gap and print locations of CBM and VBM.
14. Convert one quantity to other units that representing same energy.
15. Calculate model non-adiabatic coupling (NAC) for NAMD-LMI (a subset of Hefei-NAMD).

Wish you have a good time with rsgrad ^_^

Documents

Please read the rsgrad's book for documentation.