VASPKIT aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code. The program can be conveniently run under either the interactive user interface or command line mode.

 

Current Functions

      1. Generate KPOINTS, POTCAR and INCAR for a given POSCAR file;

      2. Elastic-constants of 2D and bulk materials using stress-strain or energy-strain methods;

      3. Equation-of-state fitting;

      4. Suggested k-paths for a given crystal structure;

      5. Optical adsorption coefficient of 2D and bulk materials;

      6. Band structure unfolding;

      7. Fermi surface;

      8. Density-of-states and band-structure;

      9. Charge/spin density, Charge density difference;

      10. Vacuum level and work function;

      11. Wave-function analysis;

      12. Molecular-dynamics analysis;

      13. Effective mass of carrier;

      14. Symmetry finding and operations;

      15. 3D band structures;

      16. Magnetocrystalline anisotropy energy;

      17. Currently, only VASP raw data are fully supported.

 

Gallery: 

    The following figures were plotted by using Matplotlib package unless otherwise stated

1. Suggested k-path in first Brillouin zone

2. Band structure and density of states

3. K-resolved density of states

4. Band structure unfolding

Resources

     1. Download VASPKIT: https://sourceforge.net/projects/vaspkit/files/Binaries/

     2. Chinese Website of VASPKIT: http://vaspkit.cn/

     3. Chinese Forum of VASPKIT: http://bbs.vaspkit.cn/