small Ni cluster convergence

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sigma= .10D-02 eFermi= -0.25236 T*S= -1.04E-03 nel(1)= 364.00 nel(
d= 0,ls=0.0,diis    40 -19511.3054019887  1.42D+01  7.35D-03  8.14D+02 28231.5

And the calculations stops after this.
Edited On 7:43:13 PM PDT - Tue, Sep 29th 2015 by Holyriver6


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