M CONSTR: Difference between revisions
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Setting | Setting | ||
{{TAG|M_CONSTR}}= ... | {{TAG|M_CONSTR}}= ... 0 0 0 ... | ||
for a certain ion is equivalent to imposing no constraints. | for a certain ion is equivalent to imposing no constraints. | ||
Revision as of 17:33, 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 specified the desired size and/or direction of the integrated local moments in cartesian coordinates (3 coordinates must be specified for each ion).
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