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Dear pekkosk,
The Slater-Koster file for CH_parameterization in the example is not symmetry ( C-H table is not the same as H-C table ). If we compare this with mio sk CH file C-H table is same as the…
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At the moment angular momenta that are necessary for DFTB+ calculations are hard-coded into CAST for some elements. However the angular momentum that is needed depends on the parameter set used for DF…
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Hello.
This issue is about writing output files for DFTB+ version 18.1.
I noticed the file "results.tag" has none information about the total energy of the system. Moreover, older versions of DFTB…
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Currently the package is a little broken - I assume due to your ASE and JuLIP packages changing underneath it.
In fixing, I got as far as:
```
diff --git a/src/calculators.jl b/src/calculators.jl…
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dftb+ compiled with MPI (openmpi)
How to check this, using simple jobs..
Can you provide some test jobs?
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Hello,
I am trying to learn how to parametrize DFTB with hotbit. I am able to construct the CH and HC Slater Koster tables but I am having trouble doing the homonuclear cases (e.g., HH and CC). I n…