Hi
I am a PhD student and i have begun quantum-espresso soft ,recently.
I saw this formula in Input data description for constrained_magnetization:
LAMBDA * SUM_{i} ( magnetization(i) - fixed_magnetization(i))**2
I don’t understand how to be used this formula in quantumespresso.
For example I took 0.2 Ry for magnetic field in my output. but I don’t know how
to transfer Ry toTesla?
I used this formula: U = μ. B (formula 1)
Is this correct?
Actually Iknow Total magnetization without applying magnetic field is 2.67
magneton bohrafor Fe and I know Fe can have Total magnetization =4 , totally.
Then i want to achieveTotal magnetization = 4 when I applyMagnetic field.
So for this work idid 4 – 2.67= 1.33 magneton bohra and I put
fixed_magnetization(3) = 1.33magneton bohra and I took -0.03 Ry for magnetic
field in my output.
I transfered 0.03 Ryto joule and I achieved 0.6 10^-19 joule and I transfer
1.33 magnetonbohra to joule/Tesla and I achieved 12.3 10^-24 joule/Tesla.
Then I used thisformula: U = μ . B and I achievedB = 5000 Tesla , approximately
and Ithink this amount is unreasonable.
And if I use thisformula: u= B^2/2 μ . (formula2)
I wont havepermibility for different kinds of nano particles for example Fe3o4
that I amworking on it.
And my last questionis: i did my calculation Collinear, is this correct? Or I
should do my calculationnoncollinear?
Please guide me.My phone number:00989125535899
My email: [email protected]
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