Requests for technical support from the VASP group should be posted in the VASP-forum.


From Vaspwiki
Revision as of 17:36, 16 February 2011 by Mmars (talk | contribs)
Jump to navigationJump to search

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.


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