Spin Polarized Calculation

Total energy, geometry optimization, DFT+U, spin....

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Yesheng
Posts: 11
Joined: Mon Sep 03, 2012 10:09 pm

Spin Polarized Calculation

Post by Yesheng » Sat Nov 24, 2012 1:29 am

Hi,

One quick question: when performing a spin-polarized calculation, does the spinat variable simply refer to the number of unpaired electrons in the isolated atom? Does this hold true for both magnetic and non-magnetic materials?

Thanks a lot!

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