VASP Tutorial: Running a DFT calculation in VASP

May 15, 2024| Chemist
VASP Tutorial: Running a DFT calculation in VASP

VASP is a computer program for atomic scale materials modelling inin computational chemistry, In this tutorial, you will download the guide for working with VASP software. VASP One of the software packages that uses DFT to solve the quantum problem for materials.

Table of Contents

  • Density Funtional Theory
  • Hohenberg-Kohn theorems
  • Exchange-Correlation functional
  • Kohn-Sham scheme
  • Well-converged calculation
  • Choose XC functional
  • k-points in Brillouin zone
  • Energy cutoff
  • Pseudopotentials
  • Uses periodic boundary conditions
  • Uses pseudopotential method
  • VASP input files
  • INCAR
  • POSCAR
  • POTCAR
  • KPOINTS
  • Standard output of a VASP run
  • OUTPUT files
  • CONTCAR
  • OSZICAR
  • OUTCAR
  • CHGCAR
  • Bulk Relaxations: Setup
  • Bulk relaxation:Procedure
  • Volumetric relaxation procedure
  • Automated Energy-Volume curve
  • Curve fitting
  • Automated k-point convergence test
  • pbs script
  • Surface energy calculations
  • Most common mistakes
  • How to validate results
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Categories: Chemistry Software

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