M CONSTR: Difference between revisions
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Description: {{TAG|M_CONSTR}} specifies the desired local magnetic moment (size and/or direction) for the constrained local moments approach. | Description: {{TAG|M_CONSTR}} specifies the desired local magnetic moment (size and/or direction) for the constrained local moments approach. | ||
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The {{TAG|M_CONSTR}} tag | The {{TAG|M_CONSTR}} tag sets the desired size and/or direction of the integrated local magnetic moments in cartesian coordinates. | ||
For each ion 3 coordinates must be specified, i.e., for a system of ''N'' ions | |||
{{TAG|M_CONSTR}}= M_1x M_1y M_1z M_2x M_2y M_2z .... M_Nx M_Ny M_Nz | |||
For {{TAG|I_CONSTRAINED_M}}=1 the norm of this vector is meaningless since only the direction will be constrained. For {{TAG|I_CONSTRAINED_M}}=2 both the norm as well as the direction of the moments specified by means of {{TAG|M_CONSTR}} are subject to constraints. | For {{TAG|I_CONSTRAINED_M}}=1 the norm of this vector is meaningless since only the direction will be constrained. For {{TAG|I_CONSTRAINED_M}}=2 both the norm as well as the direction of the moments specified by means of {{TAG|M_CONSTR}} are subject to constraints. | ||
Revision as of 17:36, 16 February 2011
M_CONSTR = [real array]
Default: M_CONSTR = 3*NIONS*0.0
Description: M_CONSTR specifies the desired local magnetic moment (size and/or direction) for the constrained local moments approach.
The M_CONSTR tag sets the desired size and/or direction of the integrated local magnetic moments in cartesian coordinates.
For each ion 3 coordinates must be specified, i.e., for a system of N ions
M_CONSTR= M_1x M_1y M_1z M_2x M_2y M_2z .... M_Nx M_Ny M_Nz
For I_CONSTRAINED_M=1 the norm of this vector is meaningless since only the direction will be constrained. For I_CONSTRAINED_M=2 both the norm as well as the direction of the moments specified by means of M_CONSTR are subject to constraints.
Setting
M_CONSTR= ... 0 0 0 ...
for a certain ion is equivalent to imposing no constraints.
For an explanation of the constrained local moments approach see the description of the I_CONSTRAINED_M tag.
Related Tags and Sections
I_CONSTRAINED_M, LAMBDA, RWIGS, LNONCOLLINEAR