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Hi all,
Does anybody know what the errors "Problem with atom in ELDEN XXXX X" and
"Problem with atom in GRAD XXXX X" mean, how they're caused and/or how to avoid
them? Apparently they are connected to the stability of the TLS refinement, as
after they appear the TLS refinement blows up (jump of tensor elements by 1000%
an R-factor of 97% :-( ). These messages appear in a later cycle of the
refinement, so I don't think they are related to an input problem.
On a related note, is it possible to input and fix overall anisotropic
parameters Bjj?
Thanks,
Jens
