[Wien] need clarification on changes in spin magnetic moment in cell after SCF run

[venkatesh chandragiri]

Dear sir,

I am very thankful for your prompt reply. I have few comments on your
reply as given below


"If the total magnetic moment appears/disappears during geometry
optimization, it means that you are close to a non-magnetic/magnetic
phase transition."


Yes sir, my structure has to be non-magnetic one.


"It can happen that a functional does not give the correct magnetic phase."

Sir, i have used same functional (PBE-GGA) for the both force
optimization and scf run. In Force optimization, i have got MMTOT = 0
uB, but in scf case with optimized structure gives -0.00168 uB. Why
this happens even i took same functional form.

"The sign of :MMTOT has no physical meaning. What is important is to
compare the signs of the magnetic moments in the spheres (:MMI00)."

Sir, i have seen MMI of all spheres in the given structure. It is
observed that some of the random spheres have negative moments with
different amplitudes and the others have positive magnetic moments of
different amplitudes. what sort of magnetic nature this indicates...?
can we call it as a Non-co-linear magnetic structure..?


   Thanking you and looking forward to your comments sir,


regards,

Ch. Venkatesh,

C/o. Prof. V. Srinivas,
Department of Physics & Meteorology,
IIT Kharagpur.
ph: +919445909693
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