QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: beauyy on June 29, 2015, 14:42

Title: Scritp for HSE06 in GGA
Post by: beauyy 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 ?

Title: Re: Scritp for HSE06 in GGA
Post by: Umberto Martinez 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