number of scf cycles = 81
number of bfgs steps = 61
energy old = -1490.7052087449 Ry
energy new = -1490.7052087328 Ry
CASE: energy _new > energy _old
new trust radius = 0.0000499996 bohr
trust_radius < trust_radius_min
resetting bfgs history
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from bfgs : error # 1
bfgs history already reset at previous step
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
rank 0 in job 11 localhost.localdomain_33335 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
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