General

Introduction

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, and L. Groot. Other authors include M. Luppi (artwork), L. Hong (NMR spin-spin coupling in ADFspectra), M. Koenis (VCD tools in ADFspectra), K. Salimans (GUI support for QE CPMD) and the SCM developer team. Thanks to M. Mouthaan for testing and documentation.

Release 2018

In comparison to ADF-GUI 2017, the ADF-GUI 2018 release offers the following new functionality:

  • General GUI features:
    • Support AMS, both input and handling AMS/engine output
    • Support most of the new features and changes (changed input structure) in the computational codes
    • Many small improvements and bug fixes
    • For periodic systems: mapping atoms to (unit) cells improved
    • Quantum ESPRESSO 6.2 support
    • Graph code reworked: faster, improved looks and better at exporting graphs as images (default .png)
    • Bond Guess code: faster and better
    • Aromatic and multiple bonds visualization improved
    • Automatic fallback to OpenGL1.2, preventing start-up problems
  • ADFinput:
    • Disable user interface items that are not applicable
    • BAND, DFTB, MOPAC and UFF now via AMS
    • ReaxAms module: ReaxFF via AMS
    • Some AMS featuers (PES Scan, MD) also available for ADF
    • AMS MD including temperature and pressure regimes
    • Unit changes (click on unit to change it)
    • Reorganized input code: expert input options available for AMS and engines
    • nD PES Scan setup
    • ReaxFF Elastic wall, eReaxFF, GCMC, bondboost, CVHD, local temperature, Support key
    • BAND charged fragments
    • QE Car-Parrinello MD (beta)
    • ADF LT/IRC rerun SP jobs now also work with for fragment jobs (thus performing a fragment analysis at all points along the path)
    • Minor editing improvements: update bond length when bond order or atoms change, show selection order
    • NEB via ASE: intermediate geometries supported
    • Elasticity (via AMS)
    • Export to CIF (for periodic systems only) and BGF (in addition to XYZ, MOL and SDF)
    • Copy will copy as .xyz format for external programs
    • Property Estimation (using group contribution method)
  • ADFview:
    • Isosurface with phase (for complex orbitals)
    • Vector fields as vectors and / or streamlines
    • LDOS with BAND
    • Calculated selected transition densities / potentials only
    • RISM / POLTDDFT support
    • Open any .vtk with scalar or vector fields, .xyz for atoms
    • Better default iso/contour values, select iso value based on percentage of field contained inside surface
    • More control over grid used for visualization, supergrid (enclosing multiple molecules) when multiple files open
    • Picture saving improved
    • STL export (for 3D printing)
  • ADFspectra:
    • Stick spectra
    • NMR spin-spin coupling visualization, (automatic or manual) averaging supported
    • Copy-Paste (experimental) data for comparison
    • Handling of multiple curves is easier
    • Table with details is now part of main window
    • Negative (imaginary) frequencies removed from graph, visible in table
  • BANDstructure:
    • Speed improvements
    • BAND COOP DOS support
    • Both BandStructure and DOS image may be exported
  • ADFmovie:
    • 2D PES graph
    • eReaxFF support
    • MD results from AMS MD
    • atomic vectors (gradients, velocities, ... )
    • Color atoms by atomic property (temperature, ...)
  • ADFlevels:
    • SFO information in help balloons
    • open SFOs from main result file
    • open FOs from fragment file
  • KFBrowser:
    • AMS integration
    • Select related file (if AMS produces more result files for the same job)
  • ADFjobs:
    • Improved error reporting from jobs
    • Job list faster
    • File handling options: operate on any file listed in ADFjobs, delete any file (thus not just per job)
    • Open multiple files (if possible in the same module, like ADFview or ADFlevels)
    • Sound feedback (activate via GUIPrefs, ADFjobs panel)