ASAP User Manual

Contents

• About this manual
  • What’s New in Version 2026.1
  • Manual Overview
• Current Version: 2026.1
  • Machine-learning Calculator
  • Job Submission and Monitoring
  • Molecular Dynamics
  • Geometry optimization
• Version: 2026.0
  • SIESTA Calculator
  • Miscellany
• Version: 2025.1
  • SIESTA calculator
  • Quantum ESPRESSO calculator
  • Nudged Elastic Band (NEB), Equation Of State (EOS) and Convergence Tools Projects
  • Phonons Project
  • General improvements
  • Deprecations and breaking changes
• Version: 2025.0
  • SIESTA calculator
  • Quantum ESPRESSO calculator
  • Analysis
  • Other improvements
  • ASAP Pro Transport
• Version: 2024.1
  • Parameter widget
  • Calculator-SIESTA
  • Analysis
  • Miscellany
  • Others miscellany fixes
• Version: 2024.0
  • Projects
  • Parameter widget
  • Calculator-Quantum Espresso (now compatible with the following ASAP workflows: Single-point, Geometry Optimisation, EOS, NEB & Vibrations)
  • Analysis
  • Miscellany
• Introduction
  • ASAP Packages & Modules
  • About ASAP
• Getting started with ASAP
  • Quick Start Guide
  • Advanced Configuration and Remote Execution
• ASAP basics
  • ASAP workflows
  • Preferences in ASAP
  • The main window and project tray
  • Managing projects in ASAP: Menu bar
  • Managing projects in ASAP: Context menu
  • ASAP project information
  • Keyboard shortcuts in ASAP
• ASAP Workflows
  • Overview of ASAP Workflows
  • Single-point calculation
  • Molecular Dynamics
  • Geometry Optimization
  • Equation Of State (EOS)
  • Nudged Elastic Band (NEB)
  • Phonons
  • Vibrations
  • Optical response
  • Interaction energy
  • Interfacial energy tool (IET)
  • Convergence Tools: mesh cutoff
  • Convergence Tools: Brillouin Zone sampling
  • Local density of states (LDOS)
  • Transport
• The atomic structure builder
  • Structure Modeling in ASAP
  • ASE GUI in ASAP
  • Merge two structures
  • Merge for transport calculations
• Parameters
  • Settings
  • Variables
  • Properties
• Calculators
  • The EMT Calculator
  • The SIESTA Calculator
  • The TranSIESTA calculator
  • The Quantum ESPRESSO Calculator
  • The MACE Calculator
• The run widget
• Analysis
• Batch jobs

• Legal information

Indices and tables

• Search Page