Run VASP through AMS
- Use VASP as an AMS engine for single points, optimizations, MD, NEB, PES scans, and other AMS Driver tasks
- Run VASP single-point calculations from AMSinput or the command line
- Optimize periodic structures and lattice vectors
- Calculate phonon dispersions with VASP through AMS
- Use AMS Driver tasks and properties with VASP energies and forces
- Configure the VASP executable and parallelization settings
- Set up POTCAR and PAW potential libraries
- Automate VASP jobs with PLAMS
- Use VASP reference calculations in Simple Active Learning workflows
How VASP via AMS works
- Provide VASP: install VASP separately and point AMS to the VASP executable and POTCAR library.
- Set up the system: build or import periodic structures in AMSinput, including crystals, slabs, defects, and surfaces.
- Choose the AMS task: run single-point calculations, geometry optimizations, lattice optimizations, molecular dynamics, NEB, PES scans, phonons, or GCMC.
- Let VASP supply energies and forces: AMS controls the workflow and VASP evaluates the requested electronic-structure steps.
- Analyze and reuse results: inspect AMS-format results in the GUI, automate with PLAMS, or use the data in ParAMS and active learning workflows.
VASP interface in AMS2026
In AMS2026, VASP is a normal AMS engine rather than an external engine. This makes VASP easier to run outside the GUI and makes it compatible with Simple Active Learning.
The AMS2026 VASP engine also uses VASP interactive mode, so in many AMS Driver workflows VASP does not need to restart every time AMS sends new atomic positions or lattice vectors.
Related AMS tools
Use BAND and Quantum ESPRESSO for periodic DFT engines included in AMS workflows. Use AMSinput for graphical setup, PLAMS for Python automation, ParAMS for parameter fitting and training data, and PES Exploration or NEB for reaction paths and surface processes.
