dft optimize failed

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7:12:30 AM PDT - Wed, Jul 11th 2012

Hi there,

I have got "dft optimize failed" after 200 steps running the following input with NWChem 6.1 and 6.0. Please can anybody advise what is wrong with the input as below. This case is running on Cray XE6.

echo
start co
title "co"
print medium

geometry

 C                     0.02130486    -0.67185363     0.00000000

 O                    -0.07773307     0.48364394     0.00000000

end

basis

 o   library "DZVP (DFT Orbital)"

 h   library "DZVP (DFT Orbital)"

 c   library "DZVP (DFT Orbital)"

end

driver

 tight

 maxiter 200

 xyz final

end

dft

 xc beckehandh

 mulliken

end

task dft optimize

Thanks,

Yudong