| 10:01:11 AM PDT - Mon, Mar 28th 2016 |
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If the code is using the previous orbitals as the starting point for the current SCF, the line
Loading old vectors from job with title :
will appear in the output just after the printing of the general information for the DFT calculation and just before the printing of the information during the iterations of the SCF. If the code cannot load the previous orbitals for whatever reason, you should see the line
Load of old vectors failed. Forcing atomic density guess
after the line about loading the old vectors.
I am no expert on Al2 so I cannot really answer your other question. If I were you I would first be checking if there is any instability in the SCF solution, e.g. is there a lower energy unrestricted solution (you would need to make sure that your initial guess breaks the spin symmetry, otherwise you will just converge back to the restricted solution)?
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