Beginner Tutorials

Beginner Tutorials#

These tutorials cover the fundamentals of DFT calculations with VASP.

Overview#

Tutorial

Topic

Description

Notebook

01

Getting Started

First VASP calculation

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02

Convergence

ENCUT and k-point convergence

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03

Relaxation

Structure optimization

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04

Equation of State

Bulk modulus calculation

View

05

Density of States

Electronic structure

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Prerequisites#

  • VASP installed and configured

  • Basic Python knowledge

  • Familiarity with atomic simulation concepts

Topics Covered#

01 - Getting Started#

Learn how to:

  • Create an atomic structure with ASE

  • Set up a VASP calculator

  • Run a single-point energy calculation

  • Read results

02 - Convergence Testing#

Learn how to:

  • Test ENCUT convergence

  • Test k-point convergence

  • Determine production settings

03 - Structure Relaxation#

Learn how to:

  • Relax atomic positions (ISIF=2)

  • Relax cell and positions (ISIF=3)

  • Set force convergence criteria

04 - Equation of State#

Learn how to:

  • Calculate energy vs. volume

  • Fit Birch-Murnaghan equation

  • Determine bulk modulus

05 - Density of States#

Learn how to:

  • Perform SCF + non-SCF workflow

  • Calculate total and projected DOS

  • Estimate band gap from DOS

Contents