OT eigensolver problem

Samuel Andermatt samuel.a... at student.ethz.ch
Mon Oct 26 10:28:46 CET 2015


Well ot might not be converged, but your scf is converged.
*** SCF run converged in     1 steps ***
and
  outer SCF iter =    1 RMS gradient =   0.80E-07 energy =       
-784.0104898082
  outer SCF loop converged in   1 iterations or    1 steps

Therefore restarting with the same density doesn't help.

You need to change max_:iter_lumos in the scf section.
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