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VASPMATE

v2.1.0

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Documentation
  • 1. Introduction to VASPMATE ▶
    • 1.1 Overview of VASP
    • 1.2 Development Background
    • 1.3 Features
  • 2. Installation and Configuration ▶
    • 2.1 Download Methods
    • 2.2 System Requirements
    • 2.3 Environment Configuration
    • 2.4 Compilation Guide
  • 3. Syntax and Functions ▶
    • 3.1 Basic VASP Operations ▶
      • 3.1.1 POSCAR
      • 3.1.2 INCAR
      • 3.1.3 KPOINTS
      • 3.1.4 POTCAR
      • 3.1.5 Input Consistency Check
      • 3.1.6 Output File Check
      • 3.1.7 VASP Calculation
    • 3.2 Band Structure Calculation ▶
      • 3.2.1 Basic Band Structure with PBE Functional
      • 3.2.2 Accurate Band Structure Calculation with HSE Functional
    • 3.3 Density of States Calculation
    • 3.4 Bader Charge Analysis
    • 3.5 NEB Transition State Search
    • 3.6 Charge Density Difference Calculation
    • 3.7 Band Edge Charge Density Calculation
    • 3.8 Real-Space Wavefunction Analysis
    • 3.9 Fermi Surface Visualization
    • 3.10 3D Band Structure Visualization
    • 3.11 Automatic Database Creation ▶
      • 3.11.1 sdata and json Database
      • 3.11.2 sqlite3 Database
    • 3.12 Task Monitoring
    • 3.13 Thermodynamic Corrections ▶
      • 3.13.1 Gas-Phase Molecule Thermodynamic Correction
      • 3.13.2 Adsorbed Molecule Thermodynamic Correction
    • 3.14 Formation Enthalpy
    • 3.15 Elastic Properties
    • 3.16 Optical Properties
    • 3.17 AIMD Simulation
    • 3.18 Random and Evolutionary Structures
    • 3.19 Daemon Process
    • 3.20 SSH Operations
  • 4. Examples and Code ▶
    • 4.1 PBE Band Structure Calculation
    • 4.2 HSE Band Structure Calculation
    • 4.3 PBE Density of States Calculation
    • 4.4 HSE Density of States Calculation
    • 4.5 Spin-Polarized Calculation
  • 5. High-Throughput Programs ▶
    • 5.1 ABAND and AEDOS
    • 5.2 AELAS and AELAE
    • 5.3 AHULL