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The DFT grid schemes currently exhibit a few behaviours that seem odd / could be implemented with improvements:
1. The Treutler radial grids are implemented with different parametrization for $\xi$…
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I think we should come up with some Markdown notes that formalize the process of creating and running test inputs, and in the process also implement some standards that each test job should follow. Th…
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I'm looking at implementing a color-chord like algorithm for a new LED project in Python and read this with interest. I also read the relatively recent [theory of color chord](https://github.com/cnlo…
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Dear pyprocar users.
Hello.
I'm trying to draw some Density of States by using pyprocar from Quantum ESPRESSO data, and here I have some questions.
**1) At first, I draw some DOS of primitive R…
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Hi,
I would like to ask whether sumo is about to plot the absorption spectra resulting from BSE, as BSE usually does not apply LOPTICS=.TRUE.. I can plot the spectrum at DFT and RPA level (both usi…
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Use case by @mpougin
I want to submit a complicated system for binding energy calculations. I am not sure if I can adjust the settings directly in the cp2kBindingEnergy Work Chain or if I have…
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Here is a list of issues of the current version of the property file generated by ORCA v5 (as of 5.0.3):
Important:
- [ ] If the spin is zero, no hyperfine tensors should be stored in the property…
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Currently, a lot of the code assumes that the k-point mesh is represented by a diagonal matrix, but in reality, the k-point mesh is actually a matrix which may have off-diagonal components. It can be …
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At some point QCEngine will have to confront what options look like in non psi4/cfour/qchem-like programs. For example,
```
dft
direct
...
end
```
is nwchem for boolean direct algorithm for…
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### Background
Now the `noncolin=0 lspinorb=1` case in ABACUS let the mag moment is constrained along the Z direction, which means that the mag moment can be only set to up or down along Z axis.
T…
xdzhu updated
1 month ago