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Offline HIMANI

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Supercell
« on: July 21, 2015, 08:13 »
Hello Sir,
According to my understanding if we take a unit cell for computations in Quantum wise it is repeated in X, Y and Z directions upto infinity. But what happens if we take a supercell having particular no. of atoms. Is it also repeated upto infinity in all directions fr calculation purpose?
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Offline Anders Blom

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Re: Supercell
« Reply #1 on: July 21, 2015, 09:46 »
Yes, of course. This is related to the periodic boundary conditions; it doesn't matter how you cell was constructed.
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Offline HIMANI

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Re: Supercell
« Reply #2 on: July 21, 2015, 12:35 »
Thank you sir!!
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