- 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,
gpawsolve.py can write quasiparticle energies to a file separately.
- DFT+U calculation ability is added for PW and LCAO modes.
gg.py is better now. It is compatible with new arguments and removed variables. It can run in any directory and handling of
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.
- An important bug made it impossible to work with existing examples with
gg.py. It is now resolved.
- 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:
gg.py are now working as commands. Config files can be used as general input files, you can put ASE Atom object plus every parameter that
gpawsolve.py accepts. If you want, you can provide a CIF file instead of using an atom object. You can run
gg.py from any folder.
- Optical: Refractive index, extinction index, absorption, and reflectivity calculations.
gg.py 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
gpawsolve.py (only bands).
- Many other small corrections.
- Many code quality and folder structure improvements.
- Comment additions to code.
- Better README.md.
gg.py which is a GUI for gpaw-tools is added to project. It can do all
gpawsolve.py's features in a graphical way!
gpawsolve.py can be run solely as a command now (This is needed for a GUI project).
- All three scripts
PW-Optical-SingleCoreOnly.py scripts becomes a single for-all-case script:
PW-Electronic-changename.py script becomes
- Spin-polarized results in
- All-electron density calculations in
- CIF Export in
- Better parallel computation.
- Several XCs available for PW.
- Strain minimization in PW only.
- BFGS to LBFGS, Small many changes have been done.
PW-Optical-SingleCoreOnly.py script for optical calculations.
PW-Electronic-changename.py script for electronic calculations.
- First scripts for personal usage.