Author Topic: Cohesive Energy Calculation (Simple case: Cu)  (Read 120 times)

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Offline I_love_Quantumwise

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Cohesive Energy Calculation (Simple case: Cu)
« on: April 18, 2019, 22:52 »
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.

Offline Petr Khomyakov

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Re: Cohesive Energy Calculation (Simple case: Cu)
« Reply #1 on: April 24, 2019, 10:58 »
Given definition of the cohesive energy for bulk material, you would also have to compute the total energy of free Cu atoms in the unit cell you have used for bulk Cu calculation. For a primitive cell of Cu crystal, that would be just a single Cu atom calculation.