Determination of J

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

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phialberta
Posts: 6
Joined: Sun Sep 29, 2013 2:45 pm

Determination of J

Post by phialberta » Sun Nov 10, 2013 3:20 pm

i determined the value of U of the Fe bcc i found 4.46 ev , and now i try to activate the determination of J by marco-uj=3 , it didn't work ?? help me please !!

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