ASAP User Manual#
- Legal information
- About this manual
- Introduction
- ASAP basics
- 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
- Parameters
- Calculators
- 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