QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on January 23, 2019, 13:02

Title: dft_half_parameters
Post by: Dipankar Saha on January 23, 2019, 13:02

Hi,
Even if I don't enable DFT-1/2, I find "dft_half_parameters=Automatic" in the script !!
Is it okay?

Best_
Dipankar

Title: Re: dft_half_parameters
Post by: Ulrik G. Vej-Hansen on January 23, 2019, 14:31

Please elaborate - it should normally not appear if it is not enabled.

Title: Re: dft_half_parameters
Post by: Dipankar Saha on January 24, 2019, 07:26

   
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atomic_species="s2p2d1",
    hubbard_u=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    dft_half_parameters=Automatic,
    filling_method=SphericalSymmetric,
    onsite_spin_orbit_split=[0.0, 0.0, 0.0, 0.0, 0.0]*eV,
    pseudopotential=NormConservingPseudoPotential("normconserving/upf2/S_PBE13.upf.zip"),
.......................
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Title: Re: dft_half_parameters
Post by: Ulrik G. Vej-Hansen on January 24, 2019, 09:38

Right, now I understand. Yes, if you choose "Show defaults" it should be in the basis set definition in all cases. The actual use of DFT-1/2 is governed by the Exchange-Correlation functional, which would be e.g. "GGAHalf.PBE" if DFT-1/2 is used.

I know this is can be a little confusing, but this way of doing it allowed us to provide good element-specific defaults.

Title: Re: dft_half_parameters
Post by: Dipankar Saha on January 24, 2019, 10:39

Okay... Thank you! :)