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**I use dftb_in.hsd as follows:**
Geometry = GenFormat {
6 S
Ti O
1 1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2 1 0.0000000000E+00 0.0000000000E+00 0.0000000…
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I am trying to use DFTB+ MD results to train Machine Learning Force Field (MLFF) model to obtain interatomic potential to be used with e.g. LAMMPS (See, e.g., [KLIFF](https://github.com/openkim/kliff)…
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I am new to CP2K and DeepMD. I have been running AIMD simulations using CP2K and subsequently parsing the data with cp2kdata. However, I encountered an issue where only 1 frame is detected in the outp…
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Dear developers,
I'm trying to use the TD-DFT module but I get the following error: "This DFTB+ binary has been compiled without support for linear response calculations using the ARPACK/ngARPACK l…
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Hello,
I would like to generate a toml parameter file for the GFN1-xTB Silicon-improved parameterization described in https://doi.org/10.1021/acs.jcim.1c01170. My starting point is the gfn1-xtb.to…
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The web site https://dftbplus.org seems to be down
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As I noted in https://github.com/dftbplus/dftbplus/issues/969#issuecomment-1918254558, the ["first calculation" section of the DFTB+ recipe guide](https://dftbplus-recipes.readthedocs.io/en/latest/bas…
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**Describe the bug**
Geometry optimization segfaults after the first iteration on the current git version of DFTB+.
**To Reproduce**
After trying a few more setups in trying to find a stable solu…
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**Describe the bug**
Wrappers for Custom Blas and Lapack cause build to fail.
**To Reproduce**
Working on Perlmutter at NERSC.
git clone https://github.com/dftbplus/dftbplus.git
module load…
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**Describe the bug**
All tests pass for dftbplus.
But the Python example fails:
```
import numpy as np
import dftbplus
LIB_PATH = '/usr/local/lib/libdftbplus.so'
# DFTB+ conversion factor…