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Dear @stepan-tsirkin ,
Unlike for LDA/GGA functional, VASP hybrid functional band calculation has the K-points file made of weighted (from IBZKPTS file) and non-weighted parts (the band structure w…
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### Describe the bug
For bulk NaCl and C, it was found that severe distortion of Hartree-Fock bandstructure due to unreasonable increase of energy while SCF.
Here, system NaCl was investigated rang…
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> is_metal: Target variable. 1 if the compound is a metal, 0 if the compound is not a metal. Metallicity determined with pymatgen
([source](https://matbench.materialsproject.org/Leaderboards%20Per-…
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# Bandstructures
* Combine with Brillouin zone + reciprocal path plot.
* Make reciprocal path editable. See https://simondanisch.github.io/ReferenceImages/gallery/edit_polygon/index.html
* Add sl…
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I have a list of ~20 elements that need to be excluded in MP query. The code worked fine on Dec 1st, but failed with this error on Dec 11th:
```
mp_api.client.core.client.MPRestError: REST query r…
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Some points to cleanup left after #496 is merged
### Quick n' easy
- [x] Drop enforcing `pymatgen` installation (also from the docs) (#534)
- [x] `high_symmetry_kpath` does not use atomic units (…
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Hi, I would like to plot the bandsdosplot by pyprocar. So I followed the tutorial of the pyprocar github, but I couldn't get a bandstructure and dos becuase of this error. Is there something wrong tha…
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Hi everyone. First, thanks to Stepan and to Badal for all your kind answers.
I'd like to ask for assistance to get working the effective mass calculator utility. The issue is that when I use the co…
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Is there any future plan to add the 0-weight kpoints band structure method (https://www.vasp.at/wiki/index.php/Si_bandstructure : Procedure 2) to the VASP parser? Currently, it is not supported.
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Hi!
I really appreciate the idea of AICON2 code but I have 2 questions regarding its use:
1) I see that bandplot.py scripts are used to identify reciprocal coordinates of CBM/VBM, but how these coor…