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Re: electron g factor [SOLVED]
Date: 2017/06/24 22:27
Name: Chris Latham

Greetings,

In Mulliken_Charge.c, the electron g-factor appears to be 2.0 exactly. Should this be the CODATA value -2.00231930436182 instead?

UPDATE: the problem also appears to present in DFT.c, iterout.c, Orbital_Moment.c, and Voronoi_Charge.c, as well as Mulliken_Charge.c.

The quantity which is presently output is the net number of unpaired electrons, not the magnetic moment in Bohr magnetons (muB) as given. To get Bohr magnetons, you need to multiply the net spin in h-bar units by the Landé g-factor for electrons.

Thanks,

Christopher.
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Re: electron g factor [UPDATED] ( No.1 )
Date: 2017/06/24 17:10
Name: T. Ozaki

Hi,

Yes, strictly speaking we should use 2.00231930436182.
Thank you very much for your suggestion.

Regards,

TO
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Re: electron g factor [SOLVED] ( No.2 )
Date: 2017/06/24 22:26
Name: Chris Latham

Hello Taisuke, et al.,

Many thanks for your reply. When you fix the Land\'e g-factor, it would probably be worth doing some additional work declaring and setting all the physical and mathematical constants used by OpenMX in one place, so they appear as global constants to the whole code (which is what I do myself.) It reduces opportunities for mistakes, and helps to keep everything consistent.

I think we can now mark this thread as [SOLVED]. I look forward to the next update to the OpenMX package!

Thanks again,

Christopher.
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