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Difference between revisions of "M CONSTR"

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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 specified the desired size and/or direction of the integrated local moments in cartesian coordinates (3 coordinates must be specified for each ion).
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The {{TAG|M_CONSTR}} tag sets the desired size and/or direction of the integrated local magnetic moments in cartesian coordinates.
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For each ion 3 coordinates must be specified, i.e., for a system of ''N'' ions
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{{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


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