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
How to calculate the total energy of bulk Ni in the paramagnetic state?
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hlzya
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How to calculate the total energy of bulk Ni in the paramagnetic state?
Last edited by hlzya on Mon Jul 31, 2006 7:28 am, edited 1 time in total.
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admin
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How to calculate the total energy of bulk Ni in the paramagnetic state?
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.
Last edited by admin on Tue Aug 01, 2006 1:52 pm, edited 1 time in total.