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`Phonon/Si2-elastic/benchmark.out.castep-23.1.castep-python-1.0.python-3.6.9.inp=Si2-PBE.param`
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tfgg updated
10 years ago
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Currently functionality is being worked on in order to plots the dos/bands of sub orbitals (i.e. Px, Dxy or Fxxx).
It is also been suggested one should have the option to read the pdos from the op…
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tfgg updated
10 years ago
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When doing a fine phonon bandstructure calculation (specifying the path and then doing continuations with increasingly small PHONON_FINE_KPOINT_PATH_SPACING), there is a slightly weird behaviour with …
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- [ ] Introduction refers to castep.org for tutorials
- [ ] Integration of the bibliographies
- [ ] Add external tools to the tools page (e.g. PDielec)
- [ ] Add subsection electron-phonon coupling…
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**Describe the reason for the request**
An update feature to automatically create `mrsimulator` `SpinSystem` objects from Gaussian and CASTEP outputs. The alternative, manually creating spin-system…
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Is there functionality in `castep-parse` to parse [`.res` files](https://airss-docs.github.io/tutorials/examples/)? Specifically, I'm trying to extract the structure in SHELX format and data like pres…
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Q in Horace is in reciprocal lattice units, which depends on the users choice of unit cell. The cell used for Horace may be different to the cell used for simulations (e.g. Horace users may usually us…
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