convergence issue for a small Zn cluster

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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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Posts 1618
Are sure about the units being angstrom? The structure you reported shows Zn-Zn distances of less than 1.0 angstrom,
whereas I would expect them to be greater than 2 angstroms
Edited On 11:13:06 AM PDT - Wed, Sep 23rd 2015 by Edoapra

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problem with the structure
Hello!

Thank you for pointing out this stupid problem. Yes it was my mistake.


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