How to calculate the total energy of bulk Ni in the paramagnetic state?

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hlzya · #1 Post by **hlzya** » Mon Jul 31, 2006 7:28 am

Hi, all

When I calculate the total energy of bulk Ni in the PM state, e.g. the conventional cell, I wonder if something else should be set except for ISPIN = 1.

Thanks

#2 Post by **admin** » Tue Aug 01, 2006 1:52 pm

if you want to calculate non-magnetic Ni, just set ISPIN=1 or do not set it at all (ISPIN=1 is default). Please mind that the ground state of Ni is FM.