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At the 2021 workshop, we discussed including an OPTIONAL `archives` entry type and corresponding endpoint in the specification. Below is an incomplete summary of the ideas that were discussed (please …
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when passing unicode labels for bandstructure, write_hdf5 files with
```bash
File "/home/drFaustroll/micromamba/envs/janus/lib/python3.12/site-packages/phonopy/api_phonopy.py", line 1696, in writ…
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I am a fresh user of wannier_tools. I am confused to understand some points for which i need your kind help. My confusions are:
(1) The value of E_FERMI that we need to set in "wt.in" file, should be…
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Hi Developers,
As it is well-know fact the GGA underestimate the electronic bandgap and hybrid functionals are expensive in terms of computations. To calculate the acurate electro…
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- [x] [AiiDA Troubleshooting Documentation](https://aiida.readthedocs.io/projects/aiida-core/en/stable/installation/troubleshooting.html)
- [x] [AiiDA Discourse Forum](https://aiida.discourse.gro…
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Hi,
I'm using effmass with FHI-AIMS inputs/outputs and I would like to extract the effective mass for specific segments.
I am aware there is an option called "extrema.generate_segments" that perform…
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Dear Users:
The output of bandstructure is not consistent to ARPES .wt.in file is given below,both files are generated from wannier Tool.
&TB_FILE
Hrfile = 'wannier90_hr.dat'
Package = 'VASP' …
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## ([original issue on GitLab](https://gitlab.kwant-project.org/qt/adaptive/issues/45))
_opened by Christoph Groth ([@cwg](https://gitlab.kwant-project.org/cwg)) at 2018-01-20T10:03:09.612Z_
It seem…
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Nice work on aiida-lab and the qe-app. After about a day messing around, I have some comments on my experience. Here are some comments on the general UI (see other issues for comments on magnetic run …
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Component will allow users to:
- Input surface energies, crystal shape and miller indices or vasprun.xml file to visualize an interactive Wulff shape
- Can upload a vasprun.xml file or accept manu…