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This one will be a nuisance; a new travis script will be necessary to build dftb+ from source.
ExpHP updated
5 years ago
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Hi all,
I am rather new to DFTB/LATTE and this issue may not be an issue at all for more experienced users. But I find it very daunting to translate DFTB parameter files obtained from websites such a…
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Can I use sparrow to calculate the implemented methods together with dispersion corrections? Trying `-M PM6-D3H4` stops the program. Without dispersion corrections the methods implemented by sparrow a…
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In your `example_02`, you grab an `FHI-AIMS` generated set of data:
https://github.com/tbmalt/tbmalt/blob/25b5b1aea694c185700fb7ed4d11043fbc586d15/examples/example_01/example_02_setup.py#L79-L85
…
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While trying to run dftb-uv_2d.py, I got the following error messages and the program didn't stop at the end. It looks like some processes stopped and hangs:
```
[12:14:56] Explicit valence for atom…
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Hi
I am a newbie in LATTE DFTB. Where can I find bondints.ortho for BASISTYPE=ORTHO?
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* link to support ticket: INC0128527 (VUB)
* website: https://www.octopus-code.org
* installation docs: https://www.octopus-code.org/documentation/12/
* toolchain: foss/2022a
* easyblock to use: T…
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Hi, I'm having some problems trying to run dftb+ for COFs. The SCC always failed to converge at different steps. And I was wondering is there any problems with my input code.
[COFs.txt](https://githu…
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I'm filing this issue here as it seems likely that the issue originates with the tblite library. If you prefer I file this as a DFTB+ issues let me know and I can report it there.
Using ammonia cr…
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I know that I can get the molden.input file via command line --molden when using xTB alone . But one question is how can I get it when using xTB with DFTB+?