[QE-users] pw.x - understanding magnetization

[Abdul Muhaymin]

Hello QE users,

I am trying to understand how to appropriately set the 
|starting_magnetization |value and how to interpret the output related 
to magnetization in the pw.x. I tested for a simple system (BCC Fe) with 
various |starting_magnetization |and observed that it doesn't matter. 
The |total energy, total magnetization, and absolute magnetization| 
values remain the same. So, does this mean any |starting_magnetization 
|value can be used?

Secondly, when I observe the "|Magnetic moment per site (integrated on 
atomic sphere of radius R)|" values, and sum up all the magnetic 
moments, it doesn't match with the |total magnetization| or |absolute 
magnetization| which is reported at the end |(in Bohr mag/cell)|. The 
sum of magnetic moment per site is always less than the sum of total 
magnetization. What could be the reason for this? Is this because 
magnetic moment per site is integrated on atomic sphere of radius R 
where R < 1?

Sincerely,
Abdul Muhaymin,
Graduate(MS) Student, Institute of Materials Science and Nanotechnology,
Bilkent University, Ankara.
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