small Ni cluster convergence
Click here for full thread
Clicked A Few Times
7:38:56 PM PDT - Tue, Sep 29th 2015
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