[Pw_forum] B_field per Rydberg
Hiplz look at the end of my scf.out:why magnetic field is per Rydberg?and how can i convert that to Tesla?.total energy = -253.04759495 Ry Harris-Foulkes estimate = -253.04758781 Ry estimated scf accuracy < 0.0452 RyThe total energy is the sum of the following terms:one-electron contribution = -127.46773250 Ry hartree contribution = 72.38794581 Ry xc contribution = -27.02379306 Ry ewald contribution = -170.94380974 Ry smearing contrib. (-TS) = -0.00020546 Rytotal magnetization = 5.00 Bohr mag/cell absolute magnetization = 5.00 Bohr mag/cell Magnetic field = 0.3285968 Ryconvergence has been achieved in 6 iterations. and my scf.in: calculation = "scf", prefix = "Fe", pseudo_dir = "./", outdir = "./TMP", / ibrav = 3, celldm(1) = 5.45, constrained_magnetization = "total", nspin=2, fixed_magnetization (3) = 5, nat = 1, ntyp = 1, ecutwfc = 28, ecutrho = 300, starting_magnetization(1)=0.5 occupations='smearing' smearing='mp' degauss=0.015 lambda=1 / conv_thr = 1.D-5, mixing_beta = 0.3D0, / / ATOMIC_SPECIES Fe 55.845 Fe.pbe-sp-van_ak.UPF ATOMIC_POSITIONS (angstrom) Fe 0.0 0.0 0.0 K_POINTS automatic 7 7 7 1 1 1___ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
[Pw_forum] magnetic field
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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