Published March 10, 2020
| Version v0.0.5
Software
Open
JuliaMolSim/DFTK.jl v0.0.5
Description
- More high-level basis constructor (#120)
- Interface to run ABINIT calculations from DFTK datastructures (#121, #124)
- Fix bugs with symmetry deduction in Brillouin zone for kpoint sampling (#125, #135, #142)
- Flexible SCF convergence criteria (#126, #127)
- Implement higher AM projectors for HGH psps (#131)
- Implement Cohen Bergstresser model (#140)
- More flexible bandstructure plotter (#143)
- Bugfix for LDOS computation (#144)
- Major refactoring of terms backend, energies datastructure, magnetic field term (#130)
Files
JuliaMolSim/DFTK.jl-v0.0.5.zip
Files
(318.6 kB)
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Additional details
Related works
- Is supplement to
- https://github.com/JuliaMolSim/DFTK.jl/tree/v0.0.5 (URL)