ASAP User Manual

Contents

• Legal information
• About this manual
• Introduction
  • ASAP Subproducts
  • About ASAP
• 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 Optimisation
  • 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
• Runners
  • Preparing run environments
  • Managing local and remote runners
• The run widget
• Analysis
• Batch jobs
• Preparing a remote server before the first simulation
  • SSH connection
  • Python interpreter
  • You do not have Python already avaialable in yout machine: Miniconda
  • Install Python package on the remote server
  • Installing SIESTA on the remote server
  • Installing TranSIESTA/TBtrans on the remote server
  • Setup ASAP to allow the connection to the cluster
  • Troubleshooting

Indices and tables

• Search Page