VASPMATE

An integrated user-interface program for high-throughput first principles calculation through VASP code 

Introduction

VASPMATE provides powerful pre-processing capabilities for various structures modeling and calculation parameters setting, as well as post-processing analysis for electronic, energetic and other properties. For the former, it includes the redefinition of equivalent cell, the conversion of coordinate system, the modification and constraint of atomic coordinates, the construction and deformation of supercell, the setting of k-points, and various necessary parameters as well as the automatic combination of potentials. The latter is designed to extract and analyze the raw data to generate the electronic, physical and chemical properties, e.g. Kohn-Sham orbitals, band structure, density of states, charge density difference, Fermi surface, thermo energy correction, formation enthalpy, etc. In addition, VASPMATE provides simple and neat command mode, which can be readily used to build several robust HT workflows with lightweight script. It has also been implemented in SPaMD to facilitate the design of user-friendly graphical interfaces, which helps in customizing the complex processes for automatic derivation of various properties by means of first-principles computations. Particularly, massive automatic routines are provided in SPaMD, through which one may submit a batch of HT tasks to server as well as extract the calculated results and generate a statistical report. The efficiency and functionalities of this program were critically validated by conducting several evaluations and tests, which provide guidance and confidence in its potential applications for targeted first principles calculations.

Features

1. Customize INCAR File by default template.

2. Direct modification on the control parameters in INCAR file.

3. Convert POSCAR File from cif (no fractional occupations), Gassian Cube formates and others.

4. Redefine, rotation, affine, alias and other geometry operatios for structures.

5. Primitive, conventional, ieee, recell and other symmetry operatios for structures.

6. Generate KPOINTS File for normal SCF Calculation.

7. Generate k-path for band structure calculation (PBE or HSE).

8. Merge POTCAR according to POSCAR.

9. Successive Procedure to Generate VASP Files and Check.

10. Wavefunction analysis.

11. Band structure analysis.

12. Hybrid-DFT Band-Structure analysis.

13. Density of states analysis.

14. Band Center analysis.

15. Effective mass analysis.

16. Fermi surface analysis.

17. Global 3d band structure analysis.

18. Charge density difference analysis.

19. Optical properties analysis.

20. Thermol correction analysis.

21. Elastic-Constants Using Stress-Strain Method.

22. Elastic-Constants Using Energy-Strain Method.

Updates

• Updated in Ver.2.0: Add magnetic properties analysis and global revision for flexible command-line ussage (in progress!).

• Updated in Ver.1.3: Add optical properties analysis and stress/energy-strain elastic calculation (in private!).

• Updated in Ver.1.2: Add information extraction from OUTCAR.

• Updated in Ver.1.1: Add electronic pre-post analysis, including Fermi surface, 3dband structure, bader charge, wavefunction analysis, etc.

Download

Link to website: http://micid.top/software/vaspmate or https://github.com/zrfcms/VASPMATE 

https://drive.google.com/file/d/1rGvTqa3OY2IhVqKkNjpHyMBz7-pQ1xMo/view?usp=sharing 

Reference

Z. C. Pan, Z. R. Liu, T. F. Xu, D. Legut, and R. F. Zhang*. VASPMATE: an integrated user-interface program for high-throughput first principles calculation through VASP code, Computational Materials Science 233, 112707 (2024).