QuantumESPRESSO Engine Manual 2023.1

Note

This manual applies only to AMS2023 or later, where QuantumESPRESSO exists as an AMS engine. You can only use this feature from the command-line or PLAMS.

This manual does not apply to Quantum ESPRESSO in the AMS GUI (AMSinput).

The QuantumESPRESSO engine for the AMS driver is not yet available on Windows.

Table of Contents:

• General
  • What’s new in AMS2023.1?
  • Installation with AMSpackages
  • How to run Quantum ESPRESSO via AMS driver
  • Manual compilation and installation
• AMS driver’s tasks and properties
  • Geometry, System definition
  • Tasks: exploring the PES
  • Properties in the AMS driver
• QuantumESPRESSO Keywords
  • Pseudopotentials
  • K-space and k-point sampling
  • Control block
  • Electrons block
  • System block (in the QuantumESPRESSO engine)
  • Hubbard U, DFT+U
• Pseudopotentials
• Examples
  • Basic single-point for Kevlar
  • DFT+U calculation for anti-ferromagnetic FeO
  • AgMgO slab with dipole correction
• Frequently Asked Questions

• Index