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### Python version
Python 3.12.7
### Pymatgen version
Version: 2024.10.22
### Operating system version
_No response_
### Current behavior
Consider the following scenario:
1. We have a POSCAR f…
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For developer,
Using the vasp code, I tried to analyze 2d fermi surface (001 plane).
But, pyprocar result is weird.
For the same vasprun.xml, I utilized other tool and result is appropriate. (fig…
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I was surprised to see VASP's structure file format not listed in the supported formats. The format is notoriously underspecified but the official reference can be found [here](https://cms.mpi.univie.…
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> You do not need to put in anything here :)
> Just open the issue by clicking the green "Submit new issue"; within 10-15s, a message instructing you how to upload your files should appear!
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I'm wondering if it would be possible to enhance the [rotate_elastic_constants](https://github.com/libAtoms/matscipy/blob/8124ddf3acb4729c346a3e1a0b31a6124e0a9877/matscipy/elasticity.py#L358) function…
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I run the following code (from the README example with Si in VASP):
bands = banduppy.BandStructure(code="vasp", spinor=False,
fPOS = f"{read_dir}/POSCAR",
…
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Hi @lucydot, I've noticed the fully MA structure doesn't seem to be correct. Specifically, the [`POSCAR_160_pristine.vasp`](https://github.com/NU-CEM/MACsPbI3_defects/blob/main/data/Crystal_structures…
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For some structure VASP writes inconsistent POTCAR and POSCAR input, because the POSCAR is ordered alphabetically, but the POTCAR is not. I believe this is caused by #943, which removed ordering POTCA…
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### Bug summary
When configuration converting between `POSCAR` and `lammps/lmp` via `dpdata`, I get a totally different resulted cell structure. Did I make a mistake or it appears to be a bug? please…
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The option to enable automatic reruns of "soft" errors in VASP, which are easily resolved by restarting the run with cp CONTCAR->POSCAR. (e.g. ZBRENT errors, running out of ionic steps)
When runnin…