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Topics - I_love_Quantumwise

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General Questions and Answers / Cohesive Energy Calculation (Simple case: Cu)
« on: April 18, 2019, 22:52 »
Hi,
I was wondering how to calculate cohesive energy using ATK. I try to calculate Cu bulk,  the calculated total free energy is Total free energy                  = -5155.50646 eV.
The experimental value is -3.54 eV.

I am confused now how to calculate.

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