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ASAP User Manual
2024.1
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Contents
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
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