Other Questions

Hi Chris,

The reason you only see a few k-points printed is indeed that the printing options are not fully supported in parallel execution. In a parallel run, each MPI process handles a subset of the k-points, and only process 0 writes to the output file. As a result, you’ll only see the k-points assigned to process 0, which can be just a few, or even none, depending on how they are distributed.

By default, the code distributes k-points in a round-robin fashion starting from the last process, so the gamma point is typically assigned to the last process and therefore never printed in a parallel execution.

This behavior applies to both options 66 and 67.

Try running the following input:

NEWK 4 4 1 2 66 999 67 999 END

However, you’ll need to run it on a single process for the eigenvectors to be printed correctly.

If the calculation is too expensive to run on a single process, we may need to find an alternative approach to extract those values (though that won’t be straightforward).

Thank you very much, that worked (but not restart)