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

[tran at theochem.tuwien.ac.at]

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

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

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

F. Tran

On Thu, 15 Aug 2013, venkatesh chandragiri wrote:

> Dear Sir,
> 
> I did the calculations on 225 space group compounds as regular methodology
> in Wien2k such as running volume optimization and Force minimization before
> going to the final SCF. I have few doubts on the results that i have obtain
> as written below
> 1. I found that total magnetic moment of my structure is  0 uB (Bohr
> magnetron) which is predicted for my case. But, whenever working with run
> scf by taking Force optimized case.struct file, i got increased total
> magnetic moment  to -0.00168 uB. So, why this increase in magnetic moment
> happens, Is there ant correction to be done..?
> 
> 2. As i already done scf calculations while doing Force minimization, can i
> use this case.scf file for my further property estimations like..DOS,
> magnetic moment, band structure and optical properties...etc.....? (Because
> this struct file have total magnetic moment same as predicted).
> 
> 3. I have got negative total magnetic moments for some structures, Is that
> means these structures have anti ferromagnetic ground state..?
> 
> looking forward to your responses.
> 
> thanks in advance
> 
> regards,
> Ch. Venkatesh,C/o. Prof. V. Srinivas,
> Department of Physics & Meteorology,
> IIT Kharagpur.
> ph: +919445909693
> 
>