Structural deformation under electric field

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ipark008
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Structural deformation under electric field

#1 Post by ipark008 » Tue Jun 04, 2019 10:21 pm

Hello,

I am simulating antiferromagnetic material under the external electric field. I set the MAGMOM as 6.0 or -6.0 depending on the spins. However, when I finished relaxation and do a SCF step, some of the MAGMOM were flipped. Do you have any idea on that?

Thank you,

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