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Release notes

Development version

  • DOS_npoints and DOS_width variables are added for number of points and smearing value, respectively.
  • Saving PNG versions of band structure and DOS even in -d argument is not used.
  • Saving JSON file in addition to GPW file in band calculations.
  • shrinkgpw.pycommand for extracting wavefunctions from huge gpw files and save with a different name.

Version 21.12.0

  • EXX mode is renamed as PW-EXX.
  • Default values of variables are changed.
  • Previous -i (input) argument is changed as -g (geometry). It is more logical, because it is used for geometry.
  • Previous -c (config) argument is changed as -i (input). It is more general, convenient and understandable.
  • can now work with just enough number of variables. Previously, it must see all variables.
  • kpts_density is added.
  • Units used in cube file are changed for Bader analysis.
  • There is no general config file anymore.
  • Small bugfixes.

Version 21.11.0

  • PDOS calculations.
  • PW mode can use GLLB-SC xc now.
  • and can use CIF, XYZ, etc… files as input file. No need to include the ASE object inside these scripts anymore.
  • The nbands parameter is changed in PW mode.
  • In GW calculations, calculation could not be done because of interpolation in drawing the figure when the data did not have a minimum of 3 points. Now there is a variable to use interpolation or not.
  • In GW calculations, can write quasiparticle energies to a file separately.
  • DFT+U calculation ability is added for PW and LCAO modes.
  • is better now. It is compatible with new arguments and removed variables. It can run in any directory and handling of GWkpoints and GWtruncation variables are correct now.
  • A new argument ‘-d’ is added. This argument makes script draw the DOS and band calculation results. In the past, it was a varible in the config file.
  • WantedCIFexport variable is removed.
  • A new argument ‘-r’ is added. This argument makes script pass the ground state calculations and continue with the next calculation.

Version 21.10.1

  • An important bug made it impossible to work with existing examples with It is now resolved.

Version 21.10.0

  • 5 different examples are added to show simply different usage cases.
  • Initializing magnetic moment problem is solved.
  • Version argument is added.
  • GW parameters are also added to
  • Add some optical parameters to config files and
  • Major change: and are now working as commands. Config files can be used as general input files, you can put ASE Atom object plus every parameter that accepts. If you want, you can provide a CIF file instead of using an atom object. You can run and from any folder.
  • Optical: Refractive index, extinction index, absorption, and reflectivity calculations.
  • is now opening ase gui when the user clicks the structure image.
  • New argument parsing scheme for better future usages.
  • Very basic PW-EXX mode with HSE06 and PBE06. (Only some ground-state calculations.)
  • Adding GW0 and G0W0-GW0 selector.
  • Adding GW approximation to (only bands).
  • Many other small corrections.

Version 21.9.0

  • Corrected behaviour.
  • Many code quality and folder structure improvements.
  • Comment additions to code.
  • Better
  • which is a GUI for gpaw-tools is added to project. It can do all’s features in a graphical way!
  • can be run solely as a command now (This is needed for a GUI project).
  • All three, and scripts becomes a single for-all-case script:
  • script becomes
  • Spin-polarized results in script.
  • All-electron density calculations in
  • CIF Export in script.
  • Better parallel computation.
  • Several XCs available for PW.
  • script.
  • Strain minimization in PW only.
  • BFGS to LBFGS, Small many changes have been done.


  • script for optical calculations.
  • script for electronic calculations.
  • First scripts for personal usage.