'magnetization' problem in the DFT+U

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'magnetization' problem in the DFT+U

Post by yongchao.jia » Mon Jul 06, 2015 3:46 pm

Dear All,

There is a problem when I do a ground state calculation of Eu2+ doped compound.
There are 7electrons in the 4f state of Eu2+ ion. Thus, the 'magnectization' should be equal to 7. However, In my calculation, magnetization=1 was obtianed. How I can do for deleting such error?

In the calculation,
1. the U value is set to be 4eV, which successfully locate the Eu4f state between the VBM and CBM.
2. The spin-polarizaiton has been consided, in which the 'spinat' was set to 0 0 7.

Thanks for the help.

Best wishes,

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Location: France

Re: 'magnetization' problem in the DFT+U

Post by Boris » Mon Oct 12, 2015 8:38 am


Just check the occupation matrices of Eu atoms at the end of your output file and you'll get your answer. It will give you the 4f electronic occupancies.
Boris Dorado
Atomic Energy Commission

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