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Offline esp

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total energy
« on: November 1, 2012, 11:36 »
i would like to calculate the total energy for a few configurations .. is this a long calculation or relatively fast? compared to a transmission calc
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Offline zh

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Re: total energy
« Reply #1 on: November 1, 2012, 13:09 »
Sure, it is, because the transmission calculation should be after the total energy calculation of whole system.
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Offline Nordland

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Re: total energy
« Reply #2 on: November 1, 2012, 15:49 »
It depends on the number of energy points and k-points in your transmission spectrum, but using standard normal parameters the total energy is much faster.
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