Bálint Aradi

No, fypp never adds line breaks to line markers. What can happen, that a line marker appears before a continuation line (as it is the case above), which ifort can...

Dear Pierre, there are no immediate plans about recognizing space group symmetries. Not that we would not find it useful (although, in most cases you rather apply DFTB+ to larger...

Thanks for reporting! Your system is inedeed very difficult to get converged. By setting a considerable higher electronic temperature, it seems to be possible, though. However, I don't get the...

One more comment. Your system is highly unphysical. Are you sure, you did not forget the periodic boundary conditions?

@ruauar Did anything happen here? Did you try the official conda-distributed binary? As I wrote above, I get different numbers than you with the official binary...

I am just runningDFTB+ with your input files on my laptop (serial DFTB+ 21.2 from conda). For me, it does not stop, but finishes the SCC cycle and optimizes the...

@XelaleX1 Thanks for the suggestion! Let me understand the use case somewhat better. What is the reason to specify `ShowFoldedCoords = Yes` if you do not want to have the...

As written in the manual, the `ShowFoldedCoords` option only changes, how the coordinates are written in the input. It does not change how they are handled internally.

Yes, it seems indeed to be a problem with the fixed line length in the parser. As a quick fix, you could just increase the line length at https://github.com/dftbplus/dftbplus/blob/9b6a275163b03e8990cc1be9144a3130c2a5720a/src/dftbp/io/hsdparser.F90#L137 Making...

The problem is not getting the line itself, the problem is the many `lhs = rhs(from:to)` kind of character assignments we have afterwards, which would have to be made all...