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**Description:**
I get an error when calling **get_bandstructure_by_material_id** on material **mp-769885**. I do not know if this error is also present in other materials, nor whether the error is d…
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Hello,
I have found the following difference handling the band structure data:
https://github.com/materialsproject/pymatgen/blob/2e03585538072b9e71adaaaa659029f4beaa0a68/pymatgen/electronic_struc…
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Potentially add `is_band_connection=True` to `run_bandstructure()`.
https://github.com/materialsproject/atomate2/blob/72b78c79427ee94b4954e8ff1fa5e07cecf803ce/src/atomate2/vasp/schemas/phonons.py#L30…
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## System
- Pymatgen version: Latest master
- Python version: 2.7
- OS version: Mac
## Summary
- The algorithm used to get CBM, VBM, and band gap is similar but different in Vasprun.eigenvalue_band_pr…
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It's unclear to me (at the moment) if this is an issue with PWxml or pymatgen's BSPlotter (or with me).
The following code fails:
```
xmldata = PWxml(qe_xml)
bs_obj = xmldata.get_band_structur…
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## System
- Pymatgen version:3.5.3
- Python version: 2.7
## Summary
With the new version of spglib (I am not sure starting from which one) the spacegroup symbol for orthorhombic systems seems to have…
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## System
* Pymatgen version: 4.6.2
* Python version: 2.7
* OS version: Mac
## Summary
* seems like HighSymmKpath have a problem with symmetries with spage group number 40 (see the example …
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Hi again Materials Project folks,
Not a major concern, but while we've been running through the electronic structures in the database, we've found that a small number of them have doubled labels fo…
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**Describe the bug**
When I try to use my structure to extract Q factor. I find the extracted Q factor have negative value. And when I try to plot the filed distribution, I saw the error:
ValueError…
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Good morning,
I want to extract the band gap information from the results of sparc static calculation. I assume the density of state(DOS) is from the .eigen file. What is the unit in the "eigval" …