On 02/24/2016 02:58 PM, Paresh Chandra Rout wrote:
> I have done it correctly or not. Any help would be highly
> appreciated . Here I am attaching the following files case.inorb,
> case.indm,case.outputorbup,case.outputorbdn.

You explicitly put a U of 0 on atoms 6 and 7.  Is that intentional?

Other than that, it will take more of an expert than me to find
something in these files …


        Elias

-- 
Elias Assmann
Institute of Theoretical and Computational Physics
TU Graz                   ⟨https://itp.tugraz.at/⟩

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