start Zn cluster
title "Zn cluster"
charge 0
geometry units angstroms print xyz
Zn -0.34220397 0.22742851 -0.42826503
Zn 0.35561173 0.48304424 0.00000000
Zn -0.34220397 0.22742851 0.42826503
Zn 0.17996389 -1.52166372 0.00000000
Zn 0.01285255 1.09648893 -0.88860662
Zn 0.60817650 0.08748680 0.86152719
Zn -0.77254489 -0.74843938 0.00000000
Zn 0.60817650 0.08748680 -0.86152719
Zn -0.03195515 -0.81182353 0.84497319
Zn -0.03195515 -0.81182353 -0.84497319
Zn 0.01285255 1.09648893 0.88860662
Zn 0.35376227 -0.37115535 0.00000000
Zn -0.61053285 0.95905281 0.00000000
end
basis
Zn library aug-cc-pVTZ-PP
end
scf
maxiter 100
direct
THRESH 1.0e-1
end
dft
iterations 2000
xc b3lyp
direct
convergence energy 1E-3
smear
end
task dft optimize
I am trying to optimize a small Zn cluster with 13 atoms. However, it does not work at all. The code is very slow and gives me 2 ionic energies after running for 48 hours. I wonder if there is something that I am missing in the input data.
Regards
G
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