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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