[Wien] Spin-polarization VS no spin-polarization in GaN

[Lyudmila Dobysheva]

08.04.2016 14:41, Marcelo Barbosa wrote:
> I did some calculations with GaN (struct file in attachment) to compare the difference in energy and electric field gradient between the use of spin-polarization or not.
> :ENE = -7995.60614872 (no spin-polarization)
> :ENE = -7995.60614871 (spin-polarization)

You do not write about magnetic moments that you received in sp 
calculation. I guess that they are zero, and both calculations (sp and 
non-sp) are, thus, the same. If so, some differences that you see later 
are due to a not full convergence.

Best wishes
Lyudmila Dobysheva
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