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Author Topic: energy of isolated atoms  (Read 3250 times)

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Offline Sumit2506

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energy of isolated atoms
« on: December 10, 2013, 10:21 »
Sir,

I have to calculate the total energy of isolated Gallium  and isolated Nitrogen atom, how can i calculate using VNL......

please mention procedure for this...


with highest regards
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Offline Anders Blom

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Re: energy of isolated atoms
« Reply #1 on: December 10, 2013, 11:02 »
Insert atom in Builder, send to Script Generator, select method, choose Analysis>Total Energy.
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Offline Sumit2506

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Re: energy of isolated atoms
« Reply #2 on: December 18, 2013, 08:04 »
Sir,
     I am little bit confused that I have to consider that single atom in an unit cell , if yes so which unit cells i should used for Ga and N atom, or I should go with out considering any unit cell, with inserting it in builder and go for the calculation.
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Offline Anders Blom

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Re: energy of isolated atoms
« Reply #3 on: December 18, 2013, 08:23 »
Usually there is no need for a cell, just make it a molecule.
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