I am trying to set up calculations to model antiferromagnetic UO2.
I have tried settingg:
MAGMOM = 1*2 2*-2 1*2 8*0
however in the OSZICAR output mag = 0 and I believe it should be in the region of 2.
I have also tried using the NUPDOWN = 2 - which has no effect.
Any help would be much appreciated
antiferromagnetic uranium
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alij
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antiferromagnetic uranium
Last edited by alij on Thu Jun 20, 2013 12:50 pm, edited 1 time in total.
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kambiz
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antiferromagnetic uranium
Hi,
Is this a bulk structure ?? If that s a bulk the total magnetic moment should be zero, because UO2 is AFM and so, the total magnetic moment below the Neel temperature is zero.
If your are modelling a surface, our total initial mag mom is zero. I m not sure about the UO2 but for Co3O4 which is AFM, the total magnetic moment of a surface structure is not zero
Cheers
Is this a bulk structure ?? If that s a bulk the total magnetic moment should be zero, because UO2 is AFM and so, the total magnetic moment below the Neel temperature is zero.
If your are modelling a surface, our total initial mag mom is zero. I m not sure about the UO2 but for Co3O4 which is AFM, the total magnetic moment of a surface structure is not zero
Cheers
Last edited by kambiz on Thu Jun 27, 2013 7:56 am, edited 1 time in total.