[Pw_forum] Magnetization

[Giovanni Cantele]

On May 4, 2011, at 3:32 PM, Padmaja Patnaik wrote:

> Dear All
> 
> In the scf calculations the output file gives the total and absolute magnetization. As per my knowledge magnetization is defined as the total magnetic moment of the cell divided  by the volume of the cell. When I look into the code I couldn't see this formula for calculating magnetization. What I observe is the rho_up - rho_down is the magnetization. Then this should be treated as magnetic moment of the cell not the magnetization. I shall be thankful if anybody can please explain this.
> 
> Regards
> Padmaja Patnaik
> Research Scholar
> Dept of Physics
> IIT Bombay
> Mumbai, India
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I think this has been explained several times in the forum. Indeed, a FAQ has been added to the online Quantum-ESPRESSO guide:

http://www.quantum-espresso.org/user_guide/node64.html#SECTION000137030000000000000


Giovanni

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