This document will provide background information for the Graphical User Interface (GUI, ADF-GUI, BAND-GUI and so on), part of the ADF package.

The purpose of this document is to give more detailed background information on how the GUI operates. It will not explain how to use it in detail. For that reason, we strongly suggest that before reading this document, you first check the GUI tutorials.

The current version of the GUI was developed by O. Visser, with many contributions from L. Groot and O. Carstensen. Other authors include M. Luppi (artwork) and the SCM developer team. Thanks to M. Mouthaan for testing and documentation.

Release 2017

In comparison to ADF-GUI 2016, the ADF-GUI 2017 release offers the following new functionality:

  • General GUI features:
    • Support most of the new features in the computational codes
    • Many small improvements and bug fixes
    • Much faster for big systems and for periodic systems
    • Quantum ESPRESSO support (QE binary installation, input, running, visualization of results in all modules)
    • MacOS: native mac application (no more XQuartz, and much faster and better quality)
  • ADFinput:
    • Improved handling of periodic systems
    • Run script is visible (and editable)
    • Framework builder (Autografs)
    • DRF options to calculate charges
    • NEGF
    • Ligand Field DFT
    • Constrained DFT
    • CV(n)-DFT
    • Dielectric function TD-CDFT
    • ReaxFF Nose-Hoover chains
    • Molecule Gun with ReaxFF
  • ADFview:
    • Spin polarized DFTB fields
    • Conceptual DFT descriptors (reactivity indices)
    • Open any .vtk file and visualize scalar fields from it
  • ADFspectra:
    • VCDtools integration to analyze VCD spectra
    • Visualization of all new spectra types supported via ADFinput (NEGF transmission and current, Ligand Field DFT, ...)
  • BANDstructure:
    • DOS graphs next to band structure
    • Total DOS, partial DOS
    • Band character in band structure
    • Labels for symmetry points in BZ
  • ADFmovie:
    • ReaxFF Chemtrayzer suppport and extended tools for trajectory analysis, including RDF
    • Improved handling of files where the number of atoms changes
    • Much faster for big systems
  • ADFjobs:
    • Job list faster
    • Right-click on job to get SCM menu