This version introduces major new capabilities,

SIESTA calculator

  • Full support for SIESTA 5.2.
  • Built-in downloader for both parallel and serial SIESTA versions.
  • Pseudopotentials update automatically based on your settings.
  • New input options for faster SCF convergence.

Quantum ESPRESSO calculator

  • Now supports Quantum ESPRESSO 7.x.
  • Built-in downloader for serial QE. 
  • QE Input files are fully customizable.
  • Greater control over pseudopotential selection.

Analysis

  • (NEB) 
    • View intermediate results for the type of projects NEB, equation of state, and convergence tools:BZ sampling.
  • (Transport) 
    • Improved TranSIESTA analysis widget.

Other improvements

  • Release notes now accessible from the main menu.

ASAP Pro Transport

  • Siesta 5.2 can now be used for TranSIESTA.