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### Background
Quasiatomic orbitals (QO)is a method to produce minimal-basis TB Hamiltonian from ab initio calculations. Compared to Wannier, the basis in QO is quite close to atomic orbitals which w…
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Hello @alejandrojuria , thank you for your excellent work on this code.
Here are some comments that you may consider to improve the quality of the submitted manuscript (https://github.com/openjournal…
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**Code to reproduce problem**
```python
print(Hd.nsc)
Hd.write('out.TSHS')
```
Gives
[1 1 1]
SislError: The diagonal elements of your orthogonal Hamiltonian have not been defined, this is a r…
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**Describe the bug**
numpy (version 1.23) breaks ASE + DFTB+ compatibility
**To Reproduce**
```bash
conda create -n test -c conda-forge python=3.8 mamba
conda activate test
conda install -c co…
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I'm using the ASE interface with the `native.TightBinding` potential, and querying stresses from the `ase.Atoms` object leads to the following `RuntimeError`:
```
RuntimeError: Traceback (most recen…
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Hi,
This issue is about writing output files of DFTB+ 19.1 static calculation. I am trying to run a DFTB+ NEB calculation based on ASE NEB (https://wiki.fysik.dtu.dk/ase/ase/neb.html).
As we kn…
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I suggest adding topics such as `density-functional-theory`, `tight-binding`, `quantum-chemistry`, `slater-koster` in the About section.
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**Bug**
With the attached input file and the current master built with gcc-9.2, I get a converged SCF solution, but if I request forces, I get NaN / infinity values (possibly coming from tblite? @awv…
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I think that it could be a good idea to generalise the onsite and hopping functions to allow definitions that optionally take sublattices as arguments too. For example, something like:
`hopping((r, …
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When having S atoms in your molecule, there is an empty line before "spline". This line must be removed in order to use those file in gaussian DFTB calculations. Also, the empty line must not be count…