padmaja_patnaik at yahoo.co.uk
Wed May 4 15:32:44 CEST 2011
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.
Dept of Physics
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