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Suggested to see
- Yi Wang's method in `YPHON`(individual displacements)
- `phonopy` (using the same method as Yi Wang, can do individual displacements and DFPT)
- `pymatgen.phonons` (only imple…
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Hello again,
When including the effect of temperature through the frozen phonon configurations, the atomic lattice is randomly offset in some direction according to the atoms' Debye-Waller factor.
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Dear Togo,
I'm your follower and a graduate. But I have a question puzzling me so long. It is whether we calculate a band index contributing to intrinsic thermal conductivities in phono3py code. …
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For electrons with E
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The Abins algorithms have been merged with the main mantid code base. Further extensions are required so that they can be used to replace a-CLIMAX on TOSCA.
Tasks:
* add calculations of S(Q,E) fro…
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An automatic search engine to look into:
- phonondb, fully open
- materialsproject API https://materialsproject.org/open which requires an 'API key'.
The idea is, from a chemical formula, to in…
farhi updated
7 years ago
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I've installed indico 1.96 and for now most parts seem to work properly.
But there seems to be a problem when I want to invite people to an event over the registration menu.
As soon as I send the invi…
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Bug exists in the mcvine.phonon code and simulation of powder graphite data at ARCS does not resemble the experiment. I think it is due to a bug in extracting polarizations from phonopy calculation
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I was just wondering if this block of a code means that frozen phonon is only done for 3D output? (but I am in doubt)
https://github.com/prism-em/prismatic/blob/ce5fed79545266d72a2d6e6aa4974230ff9bb4…