I have a small Ni cluster as shown below and I cannot get even one complete SCF cycle converged. I am wondering what is wrong in input or else what I can add in order for the convergence to work?
charge 0
geometry units angstroms print xyz
Ni -0.04196 -0.13887 -0.06789
Ni -0.01871 -0.01555 2.40253
Ni 0.62215 -1.76237 1.00667
Ni -1.59185 -1.03913 0.90612
Ni -1.88742 1.21719 0.97918
Ni 0.67365 1.71725 1.09000
Ni 2.15725 -0.01555 1.05771
Ni -0.60253 -1.97149 -0.97491
Ni -1.84449 -0.03822 -0.95520
Ni -0.67889 1.90691 -1.09847
Ni 1.71989 1.21719 -1.25025
Ni 1.52236 -1.03913 -1.01856
Ni -0.02947 -0.03822 -2.07693
end
basis
Ni library Def2-QZVPP
end
Driver
Loose
end
dft
MULT 1
iterations 2000
xc xpbe96 cpbe96
direct
smear
end
task dft optimize
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