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: mems_agh...@yahoo.com
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