'magnetization' problem in the DFT+U

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'magnetization' problem in the DFT+U

Postby 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,
Yongchao
yongchao.jia
 
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Re: 'magnetization' problem in the DFT+U

Postby Boris » Mon Oct 12, 2015 8:38 am

Hi

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.
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Boris Dorado
Atomic Energy Commission
France
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Boris
 
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