dft optimize failed

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4:52:09 AM PDT - Mon, Aug 6th 2012
Hi NWChem guys,

Please can you help me check if the input in the first post can work on your Cray XE6. It is not converging on our Cray XE6 with the same build of NWChem 6.1 as in my another post of "half int file".

Thanks,

Ysun


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