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It would be nice to have a tutorial showing how to use non-axisymmetric sources in cylindrical coordinates by expanding the source in a exp(imφ) Fourier series. For example:
* An off-axis planewav…
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I noticed that even if the `basis_type` is chosen to be `lcao`, ABACUS would also run INIT PLANEWAVE.
For mpi calculations, if too many cores is used, the calculation would be aborted and return "so…
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Dear users
i am trying to calculate the structure of FeO. In the process of non-self calculation, the log file warning me wavefunction not converged for nnsclo. So i can't plot the grafik of bandstru…
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## Describe the Bug
I use ABACUS to perform `scf` and `nscf` calculation with `HSE` functional to calculate the band structure of GeS. During the `nscf` calculation, I got an error:
```
**********…
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## Describe the Bug
LCAO throws Bus error (signal 7) when using a dozen of processes.
Refer to Additional Context for details.
## To Reproduce
Steps to reproduce the behavior:
1. The input fi…
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## Describe the issue
When running hybrid functional with exx_separate_loop=0, the program will be terminated after the init SCF cycle (i.e., non-hybrid SCF calculation).
## Expected behavior
T…
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Might be nice to include a tutorial for this. Although we don't yet support non-orthogonal unit cells, you can just use a supercell — the consequence should merely be that the supercell will have add…
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I'm not really requesting as much as offering to write a converter from GPAW orbitals to QMCPACK. I'm anticipating some usability benefits (e.g. native and versatile python bindings) and potential new…
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## Issue Description
It occurs to me that the classes in LibChemist are going to serve as the main input classes to many of the modules, hence we'll need to be able to access and manipulate them fr…
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**Describe the bug**
When trying to use a 2x2x1 k-point grid with the graphene example in nexus I receive the following error during the qmcpack optimization:
```
Fatal Error. Aborting at Einsplin…