« previous next »
Pages: [1]   Go Down

Author Topic: Scritp for HSE06 in GGA  (Read 2855 times)

0 Members and 1 Guest are viewing this topic.

Offline beauyy

  • Heavy QuantumATK user
  • ***
  • Posts: 53
  • Country: cn
  • Reputation: 0
    • View Profile
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 ?
Logged

Offline Umberto Martinez

  • Supreme QuantumATK Wizard
  • *****
  • Posts: 479
  • Country: dk
  • Reputation: 26
    • View Profile
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 »
Logged
Pages: [1]   Go Up
« previous next »