Comments (1)
Please check out the develop
branch of the JuKKR code. Then you will find a starting potential for Bi in the ElementDataBase
.
from aiida-kkr.
Related Issues (20)
- Add periodic boundary conditions to the potentialdata attributes
- Input conversion error in shapefun file
- "STARTB1:...." error in convergence step HOT 4
- Very slow convergence for large slab calculations
- VERT 3D error in voronoi step
- Fix caching of tests
- Get rid of unused `ef_shift` input to kkrimp_dos workflow
- Allow to deactivate pre-convergence with coarse settings in `kkr_scf_wc`
- Improve verbosity control in reports
- kkr_imp_wc inputs
- Update docs to AiiDA v2.x and Jupyter Book HOT 1
- plot_kkr fails with kkr_imp_wc, combine_imps_wc workchains
- plot_kkr structure plot paints black spheres with no lighting or shading HOT 1
- `find_parent_structure` does not work from a KkrimpCalculation node HOT 3
- plot_kkr crashes with imp scf workchain
- Update tutorial command to aiida version 2 HOT 1
- Cashing broken in Kkrimp workflow tests HOT 1
- kkr_imp_dos workflow doesn't return the GF HOT 2
- Uploading the tools_STM_scan causes a circular import
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