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Author Topic: Scritp for HSE06 in GGA  (Read 2858 times)

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Offline beauyy

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Scritp for HSE06 in GGA
« on: June 29, 2015, 14:42 »
Dear sir,
    I am using ATK 2014.2 to calculate the bandstructure of 2D materials. In order to get a more accurate result,  I have to use HSE06 in GGA, but there is no option in software. Would you give me any script to define HSE06 ?
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Offline Umberto Martinez

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Re: Scritp for HSE06 in GGA
« Reply #1 on: June 29, 2015, 15:52 »
HSE06 hybrid functional is not implemented in ATK.
In ATK 2014.2 you can use use Meta-GGA, instead. Please have a look a this tutorial  http://quantumwise.com/documents/tutorials/latest/InAs-2D/index.html/chap.mgga.html

Moreover, in this paper some comparison with HSE functional has been reported: http://dx.doi.org/10.1103/PhysRevB.82.205212
« Last Edit: June 29, 2015, 21:39 by Anders Blom »
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