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Hi,
I wanted to ask you a bit about band plots, so I created this issue.
Main question is this.
**How can I figure out the exact (or near) k-point positions of the bands that cross the Fermi …
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In a pick and place application, the pick point orientation and place orientation (at least relative to the pick) are often very important. In some cases, the pick orientation can cause the robot to …
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I have a question regarding the documentation of the implementation of the symmetry operations. This does not really belong here but I cannot think of another place to ask.
The docs have the image …
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### Is your feature request related to a problem?
When printing concentric patterns on point-symmetrical shapes (circles, hexagons, pentagons, squares, etc..), the area is filled by creating multiple…
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Hi,
I am trying to build an input file for a ferrocene molecule with D5d point group. I build the structure by hand, optimised it with semi-empirical xTB, and then opened the `.xyz` file with wxMac…
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- [ ] auto load ECP
- [ ] PBC stability
- [ ] TDDFT
- [ ] ~~spin-flip~~
- [ ] doubles
- [ ] ~~k-point oscillator strength~~
- [ ] better symmetry breaking
- [ ] native fchk dumping
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### Search before asking
- [X] I have searched the YOLOv8 [issues](https://github.com/ultralytics/ultralytics/issues) and [discussions](https://github.com/ultralytics/ultralytics/discussions) and f…
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There are two parts to this.
1. Using TRS only to speed up FFTs, keeping the data representation the same
2. Using a minimal compressed representation
The issue with 1 is we have functions li…
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Specifying `kptij_lst` is useful, e.g., when considering k-point symmetry where the number of integrals needed for SCF calculations can be reduced by the order of the group.
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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 …