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In the attached case, the job is error during doing SCF by dav method.
[davError.zip](https://github.com/deepmodeling/abacus-develop/files/7702902/davError.zip)
 and potential new…
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**Describe the bug**
Within the `pymatgen.io.vasp.outputs` module's `Wavecar` class is a function called `_generate_G_points` (line 5012) that generates the G vectors for the plane wave expansion of …
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### Expected behavior
The syntax
```
func:`~.pennylane.compile`
```
works for referencing any top-level functions in the docs.
### Actual behavior
```
func:`~.pennylane.compile`
```
doesn't …
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I would like to start saying that I'm completely new to SISL.
I run some calculations with SIESTA using the input parameters below:
```
WriteKbands T
WriteBands T
Writ…
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## Describe Current Status and Possible Solution
A SCF+force test has been carried out on single water molecule gamma only calculation with pw basis in both ABACUS and QE. Same functional (PBE) and…
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Hi @oliviermattelaer this is a followup to #419 and specifically https://github.com/madgraph5/madgraph4gpu/issues/419#issuecomment-1145076040
Essentially, in gg->ttgg I find that, even with SD=1 an…
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This is an important bug that exists in QMCPACK dating to at least mid-2015, likely earlier.
First noticed for strained phosphene and also reproduced in A-A stacked graphene, for some configuration…
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The code for "density" calculations in the psi4 engine is currently commented out. The program does not throw any error until it can't find the expected .wfx file output from the density step during t…
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### Team Name:
MQS
### Project Description:
In a VQE algorithm, the parameters of the variational circuit are updated by the classical optimizer. Classical optimizers rely on calculating th…