External Programs: QE and VASP

If you are not yet familiar with the graphical user interface (GUI) in the Amsterdam Modeling Suite, see

• GUI Overview tutorials

• Building Crystals and Slabs tutorial

Quantum ESPRESSO (QE)

• Quantum ESPRESSO: Geometry and Lattice Optimization
• Quantum ESPRESSO: Magnetism, Band Structure and pDOS
• Quantum ESPRESSO: Calculating IR and Raman Spectra
• Quantum ESPRESSO: Phonon Band Structure, DOS, and Thermodynamics
• Quantum ESPRESSO: Magnetic Anisotropy Energy

Quantum ESPRESSO: Geometry and Lattice Optimization

Keywords: Geometry Optimization, Lattice Optimization, Convergence, Forces, Crystal

Quantum ESPRESSO: Magnetism, Band Structure and pDOS

Keywords: magnetism, Electronic band structure, pDOS (Projected Density of States), Electronic Structure, spin unpolarized, spin-polarized, ferromagnetic, antiferromagnetic

Quantum ESPRESSO: Calculating IR and Raman Spectra

Keywords: Spectroscopy, IR Spectra, Raman Spectra, Crystal, BeO, PLAMS

Quantum ESPRESSO: Phonon Band Structure, DOS, and Thermodynamics

Keywords: Materials Science, Phonons, Phonon Band Structure, Phonons Density of States (DOS), Thermodynamics, BeO, PLAMS,

Quantum ESPRESSO: Magnetic Anisotropy Energy

Keywords: Materials Science, Magnetic Anisotropy Energy (MAE), Spin Orientation, Force Theorem

See also

How to download and install Quantum ESPRESSO for use with AMS

VASP

• VASP: TiO₂ surface relaxation

See also

• VASP-via-AMS documentation