Tutorial

FROM INPUT TO UNDERSTANDING

Choose your software, then work through a small calculation step by step. Each course connects input choices to physical assumptions, convergence checks and interpretable output.

01

VASP

Periodic materials · Plane waves · PAW

Build a careful silicon workflow: inspect the inputs, converge the numerical settings, relax the structure and interpret electronic properties.

Explore the course → 02

Gaussian

Molecules · Gaussian basis sets

Follow a small molecular calculation from charge and multiplicity to SCF, geometry, vibrational analysis and trustworthy reporting.

Explore the course → 03

CP2K

Molecules & materials · GPW

Connect basis sets, pseudopotentials and real-space grids to molecular energies, forces and reproducible simulations.

Explore the course → 04

Quantum ESPRESSO

Periodic materials · Open-source plane waves

Learn a compact plane-wave workflow, from UPF pseudopotentials and SCF to relaxation, bands and density of states.

Explore the course →

A workflow you can trust

1. Access and prerequisites
2. First calculation and input anatomy
3. SCF and numerical convergence
4. Structure optimization
5. Properties and interpretation
6. Troubleshooting and reproducible workflows

A successful exit is the start of validation. Check the physical model, converge the numerical settings and retain the inputs, software version and data-file provenance. Input examples teach a workflow; numerical answers depend on your version, basis or pseudopotential, and convergence choices.