[DFTB-Plus-User] Error

Bálint Aradi aradi at uni-bremen.de
Fri Feb 22 08:53:22 CET 2019

Dear Sarah,

> -> Failure in diagonalisation routine ZHEEVR, unable to complete
> Cholesky factorization of B    281"

This typically happens, if your geometry is ill. for example, atoms are
far too close to each other. Maybe due to the periodic boundary
conditions, which do not fit to the atom coordinates you have specified?
You could try to repeat the geometry with repeatgen along the each
lattice direction and inspect the resulting geometry on strange positions.

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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