Welcome to GVasp’s documentation!

About GVasp

A quick post-process for resolve or assistant the VASP calculations, which can involve in many kinds of tasks as below:

• generate inputs

• visualize output

• visualize trajectory

• plot interface

• charge related work

• band-center calculation

• calculation utils

  • surface energy calculation

  • electrostatic interaction energy calculation

  • thermo-correction

Contents

• Preparation
• Install
  • Conda install
  • Pip install
  • Source code compilation
• Setting Environment
  • Display Default Environment
  • Modify Default Environment
  • User template
• Generate VASP Inputs
  • Optimization
  • Charge Density
  • Work Function
  • Density of States
  • Frequency
  • Ab-initio Molecule Dynamics
  • STM image Modeling
  • Transition State Search
• Output Visualize
• Visualize Trajectory
  • Optimization Visualize
  • Ab-initio Molecule Dynamics Visualize
  • Frequency Vibration
  • Transition State Search Visualize
• Plot Interface
  • Optimization trajectory Plot
  • Electrostatic Potential Plot
  • Band Structure Plot
  • Density of States Plot
  • Potential Energy Surface Plot
  • NEB images Plot
  • Plot Arguments
• Align Structures
• Charge Related
  • Charge Sum
  • Charge Split
  • Generate Grd File
• Band Center Calculation
• Calculation Utils
  • surface energy calculation
  • electrostatic interaction energy calculation
  • Thermo-correction

Module

• GVasp package