The section of the Guide titled "Constraining the direction of magnetic moments" is not very clear to me.
What is the "penalty" function that is added to the energy?
Is it lambda * (M_xm_x+M_ym_y+M_zm_z) where M is the moment on an atom (within RWIGS) and m is the unit vector set in INCAR for that atom?
What is E_p? Should I add E_p to the total energy (e.g. in OSZICAR) to get the total energy in the constraining field?
How would I use the constrained field, for example, to estimate the nearest neighbor exchange interaction, e.g. in bcc Fe.
lambda*MW_perp is said to be the "constraining magnetic field". The subscript, however, suggests it may be a perpendicular (to what?) component.
Why should E_p vanish for large lambda? Actually it initially increases with lambda when lambda is small.
Constrained Moment Calculations
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wbutler
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Constrained Moment Calculations
Last edited by wbutler on Wed Aug 03, 2005 4:35 am, edited 1 time in total.
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tony2006
Constrained Moment Calculations
I have similar questions regarding this section. Can someone help with the questions raised above?
Last edited by tony2006 on Tue Sep 23, 2008 11:14 am, edited 1 time in total.