Marvin Friede

For now, I just manually updated the file in the current release.

Future releases will not contain the duplicate flags anymore (and the prefix will also not point a path on my machine anymore). I adapted my release script with your script....

Since your system contains Mg, maybe it is related to https://github.com/dftd4/dftd4/issues/159. Can you check a system without Mg? That may narrow down the issue.

Thanks for verifying. It is definitely a bug that affects Mg (and maybe other elements in highly-coordinated surroundings?), but not really a coding issue. D4 calculates system-specific C6 coefficients from...

We are currently looking into adding another reference system, to bridge the gap between the reference coordination numbers for better interpolation (Mg4O4: 14, next reference: 2). A fix would be...

I tried the new smoothing model "D4S" introduced in #264 that is supposed to fix kinks in the D4 PES. Unfortunately, it does not fix this issue. ```sh D3 :...

It works if you set `ulimit -s unlimited` in your environment, as also suggested in the [xtb docs](https://xtb-docs.readthedocs.io/en/latest/setup.html#setting-up-xtb).

Additional info: I tested a large molecule (1000 atoms, [coord.txt](https://github.com/dftd4/dftd4/files/12910611/coord.txt)), and it - works with the standalone program version 3.5.0 and 3.6.0 (compiled with ifort and `meson setup ... --buildtype=release...

I found more context and helpful explanations ([here](https://fortran-lang.discourse.group/t/frecursive-vs-fmax-stack-var-size-vs-unlimit-s/2970), [here](https://stackoverflow.com/questions/30492710/how-can-i-avoid-a-stack-overflow-when-fortran-produces-a-large-internal-tempor), and especially [here](https://fortran-lang.discourse.group/t/why-stack-is-faster-than-heap-and-what-exactly-is-stack/2130/8)). To summarize the most important points: - it is compiler-dependent, if certain arrays go to the stack or...

Sorry for the late reply. Are you sure you can give the periodic geometry information in the detailed input? I looked through the docs, the manpage for xcontrol as well...