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Author Topic: Ensemble DFT in ATK 2013.8.1 ?  (Read 2483 times)

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Offline PR

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Ensemble DFT in ATK 2013.8.1 ?
« on: December 18, 2014, 05:04 »
Hello,
I am doing some simulations using DFT LDA for crystal geometry optimization and bandstructure calculation at 300K temperature in ATk 2013.8.1.
My question is that when we say the simulation is done at 300k, does it mean that ATk is using ensemble DFT method for geometry optimization.



Thanks
PR
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Offline Anders Blom

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Re: Ensemble DFT in ATK 2013.8.1 ?
« Reply #1 on: December 18, 2014, 06:02 »
No, it's to control the width of the Fermi distribution. So it's an electron temperature (maybe we should rename the keyword...), not a lattice temperature.
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