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Is there a known pathway to use effmass with quantum espresso data? If not, is there any potential for this functionality in the future?
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This is not much code related but it would serve as a nice example.
I'm trying to compute the Chern number for the Haldane model using the new feature that computes the berry flux and berry phase.…
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@jimustafa wrote
"Is it possible to just use the mp_grid parameter to generate the kpoints for the NNKP file and internally? Having both the mp_grid and kpoints seems redundant, but I am probably mi…
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Could you please add quantum espresso support to this project?
Regards,
HY
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Dear ladies and gentlemen,
I am trying to learn how to use PySCF to calculate Coupled cluster band gaps.
For starters I try to reproduce the bandgap(s) of diamond published here:
https://doi.or…
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These things I plan to work on for the plotting methods but probably won't get to till after the fleur workshop:
- [x] matplotlib has a similar capability to bokeh to provide a dataframe and the ke…
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I have a orbcomp DOS with keys like `ORB:12,ind:3_up` and I try to plot it like:
```python
with HDF5Reader("banddos.hdf") as h5reader:
data, attributes = h5reader.read(recipe=FleurORBCOMP)
…
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This suggestion comes from @munrojm.
We could take inspiration from https://github.com/SMTG-UCL/sumo (shout out to @utf 😄) and add an option to color bands by their orbital composition. See this ex…
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### Python version
Python 3.11.5
### Pymatgen version
2024.3.1
### Operating system version
CentOS Linux release 7.6.1810 (Core)
### Current behavior
```py
/public/home/xqliu/sof…
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Dear developers,
I know SUMO can plot projection bands with s,p, d orbitals.
How about projections according to px,py,pz ,dxy, dz2 and so on?
Best,
Ruiqi