VASP via AMS, versions, updates¶

This manual describes the interface between the AMS Driver and VASP. The AMS Driver can obtain information from VASP to update atomic positions in

geometry optimizations,
lattice optimizations,
molecular dynamics,
nudged elastic band,
PES Scans

or any of the other AMS Driver tasks. The output is given in the normal AMS format which means it can natively be used with PLAMS and ParAMS.

VASP itself is not developed by SCM, and is not included in the Amsterdam Modeling Suite. You need to obtain VASP and pseudopotential files separately. See vasp.at.

The VASP engine received a major technical overhaul in AMS2026. If you’re having issues, do not hesitate to submit a support ticket and include all the input and output files and directories.

Supported operating systems¶

Linux: The VASP engine has been tested.
Mac: The VASP engine has not been tested but should in theory work.
Windows: You can set up a calculation in AMSinput on Windows and submit jobs to a remote (Linux) compute cluster.

Supported VASP versions¶

The AMS interface to VASP supports VASP versions 5.4, 6.3, and 6.4.

Features supported:

Example task	Coordinates	Lattice	Composition	VASP 4	VASP 5.4	VASP 6.3	VASP 6.4
Single-point	Fixed	Fixed	Fixed	No	Yes	Yes	Yes
Geometry optimization	Variable	Fixed	Fixed	No	Yes	Yes	Yes
Lattice optimization	Variable	Variable	Fixed	No	Yes*	Yes*	Yes
Molecule gun MD	Variable	Fixed	Variable	No	Yes*	Yes*	Yes**
GCMC μ-PT	Variable	Variable	Variable	No	Yes*	Yes*	Yes**

* The engine is automatically restarted if the lattice/chemical composition changes.

** The engine is automatically restarted if the chemical composition changes.

What’s new?¶

Release AMS2026.1¶

VASP is now a normal AMS engine (rather than “external”), which makes it easier to run outside the GUI. It is now also compatible with Simple Active Learning.
The new engine makes use of VASP’s interactive mode, meaning that, under most cases, the engine is not required to be restarted when receiving new positions/lattice from the AMS driver.

Release AMS2019.3¶

Added as an external engine.

Support¶

As the VASP code has not been developed by SCM, we cannot give support for VASP issues other than use via our GUI or PLAMS.