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**Is your feature request related to a problem? Please describe.**
I think the current code does not allow for custom element parametrizations, without code recompilation.
**Describe the solution …
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Hello,
I have been working on a model for several months, and now when I run my model, I have the following error:
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
…
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**Describe the bug**
Just toying around with the latest PGI compilers (now rebranded as NVIDIA HPC SDK), seems like it can almost compile DFTB+.
**To Reproduce**
Tested with a272195d7d802d881aa6…
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Dear users,
I am Daniele Veclani and I'm new to DFTB+ world. I want to use DFTB+ to perfom some calculation with DFT-D4. I tried to create an input file (attached) that included D4 dispersion corre…
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**Describe the bug**
If the lattice is optimized with the xTB Hamiltonian, the system shrinks in every optimization step, while the lattice force norm keeps increasing (possibly a sign mistake?). The…
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**Describe the bug**
The autotests 'tests' file will not catch malformed entries that don't correspond to actual test names
**To Reproduce**
Add random entry to
test/prog/dftb+/tests
which…
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Maybe an argument mismatch
```
Error: external/mbd/origin/src/mbd_geom.F90, line 249: Inconsistent data type CHARACTER (previously INTEGER) for argument 1 in reference to MPI_BCAST
Error: externa…
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When running pm-muairss in write mode, it creates folders under `/` where `` is either `uep` or `castep`. Rerunning pm-muairss overwrites the entire `` - or forces you to choose another name - but the…
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The following code snippet crashed `bbc`
```
module qm2_dftb_module
type cm3_structure
integer :: num_params = 15
end type cm3_structure
type (cm3_structure), target, save :…