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Here are the discussion topics suggested for this year's workshop. We will cycle through them throughout the week:
- Trajectories
- Collections + providing data for training ML potentials
- Prope…
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Dear Dr. Wang,
I have a question regarding the compatibility of WienJ algorithm with the noncollinear magnetic structures calculated by the WIENncm version. Can WienJ algorithm support such calcula…
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### Background
For ASE interface, information in json file is not enough.
### Describe the solution you'd like
Velocity, energy eigenvalues (SCF and NSCF), occupations(SCF and NSCF), k-points, k-w…
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## Context
MRI systems need to produce a homogeneous magnetic field, otherwise the images may present artifacts/intensity variations.
The reasons for the magnetic field inhomogeneities include:
…
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Check off when done.
- [x] band_structure
- [x] band_structure_uniform
- [x] created_at
- [x] decomposes_to
- [x] delta_volume
- [x] dos
- [x] efermi
- [x] elasticity
- [x] exp
- [ ] final_e…
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I just want to know that adding spin-orbit coupling and non-linear magnetism are your plans or not **in the near future**.
Is it a relatively easy or hard goal?
Is it possible to predict Non-colinea…
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When converting a primitive cell to a conventional one with `keep_site_properties=True` (https://github.com/materialsproject/pymatgen/pull/2349), the resulting properties are incorrect.
**To Reprod…
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#### Problem you'd like to fix
There presently exist several significant omissions in the list of constants provided in the calculator.
#### Screenshots
comparison of constants provided on Numwor…
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Hi,
I've emailed about this several times. In the manual, it says that the dispersions provided by Hermit = 0/false are wrong. Setting hermit = 0 is the only way I can generate results for my system.…
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`QuadraticFlux.compute` calls `_Coil.compute_magnetic_field`, which calls `Curve.compute`. Then the error is being thrown at the line:
```
if transforms is None:
transforms = get_transforms(
…
ddudt updated
2 months ago