HYbrid functional

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HYbrid functional

Postby marsusi » Thu Jan 05, 2017 11:46 am

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Dear all,

I have used HSEPBE functional, as you can see in attached file for looking for magnetization of fluorinated graphene. But the results are exactly what I have obtained from pure PBE. This not what expected from HSE functional, as what is presented in literatures. The magnetization on F position is 0.06 instead of 1.
Can any one help me to get correctly the HF piece of HSE.

Many thanks,

Amirkabir University.
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Joined: Sat Jul 06, 2013 10:22 am

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