Band Structure

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

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mina
Posts: 110
Joined: Mon Sep 27, 2010 8:44 am

Band Structure

Post by mina » Mon Dec 24, 2012 1:48 pm

Hi,
i wana to calculate band structure with spin orbit coupling.i can not do correct calculation beacase my figure of band structure is incorrect.
i need some information about this questions:1-band structure with spin orbit i need 3 dataset (in first scf calculation.2-band structure-3 band structure with spin orbit)is it correct?2.is it nessessory to use spin variables in first dataset?
Would you please guide me?
Best regards.
Mina.

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