nwpw optimization wrong

From NWChem

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Gets Around
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Much better. It still runs out of cycles when optimiznig with bpe, though and I am not sure why. WHat I can see is this, as if there is some numerical inaccuracy that makes the optimization simply oscillate near the minimum and it never converges.

Are there tricks to using some tighter settign (large grid?) to finsih this optimization?

 Step       Energy      Delta E   Gmax     Grms     Xrms     Xmax   Walltime
---- ---------------- -------- -------- -------- -------- -------- --------
@ 304 -312.94981443 5.8D-05 0.02416 0.00798 0.00514 0.03107 9844.8
                                                                   

Taking step in negative mode    1  eval=-1.1D-02 grad= 8.1D-04 step=-7.2D-02
Restricting overall step due to uphill motion. alpha= 0.50


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