External Programs: QE and VASP

This section contains tutorials that show you how to use Quantum ESPRESSO or VASP via the GUI.

If you are not familiar with the graphical user interface (GUI) in the Amsterdam Modeling Suite, please have a look at the Introduction and GUI Overview tutorials. The Building Crystals and Slabs tutorial is especially important for these tutorials.

Quantum espresso

When you start AMSinput and switch to the Quantum ESPRESSO section, AMSinput will check if Quantum ESPRESSO is installed in such a way that the GUI can use it. If not it will give you the option to download Quantum ESPRESSO binaries and pseudopotentials from the SCM web site and install them automatically. Obviously you need a connection to the internet for this feature to work.

Note

To use Quantum ESPRESSO with the GUI it must be added to your license file

For more details see the Set up section in the GUI manual.

• Geometry and Lattice Optimization
• Magnetism, Band Structure and pDOS

VASP

If you are not familiar with the graphical user interface (GUI) in the Amsterdam Modeling Suite, please have a look at the Introduction and GUI Overview tutorials. The Building Crystals and Slabs tutorial is especially important for VASP users.

See also

• VASP-via-AMS documentation

• TiO₂ surface relaxation