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Just noticed this beautiful copy-pasta:
https://github.com/aiidateam/aiida-quantumespresso/blob/7a303f9e10ff6dd9eae652b4f2d8ad2c482022d6/src/aiida_quantumespresso/calculations/pw.py#L155-L156
Th…
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Is there any way to print out any measure of the local magnetic moment for each atom at the final SCF converged density?
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reported by: @CloudyLex
```
Title:
Chemical Analysis of a Diffuse Cloud along a Line of Sight Toward W51: Molecular Fraction and Cosmic-Ray Ionization Rate
Authors:
Indriolo, Nick; Neufeld, D. …
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Hi all!
I am having a weird behavior when i first load the electron density map setting boxSize=10. The map loads somewhere else in the scene. If I rotate the scene it stays uncentered. It shows co…
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I think we've mostly been sticking to the same names for things like electron/ion density, but I think there are a few places where we may not have done. I can't remember if we have defined convention…
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Use alchemy to give the initial density for an orbital-free DFT run. Application: solvent mixtures. Observable: g(r).
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There should be an easy-to-use functionality to get molecular grids from atomic grids, as well as an overall wrapper to take atomic positions and types and construct atomic grids directly, then molecu…
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After some discussions with Jae-Hong Lim, Pohang Accelerator Laboratory, South Korea it has been revealed that the treatment of the energy dispersion has problems in Oasys widgets.
As a reminder, …
srio updated
7 months ago
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Short version: Implementing this would be the first order solution I require for collisional excitation/ionization in my topic-atomicPhysics pull request.
Longer Version:
I am currently implementi…
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I have thought that if the form factor is reproduced by the simulation, the electron density profile should be reasonable. However, since some people are tuning the peak highs for better agreement, I …