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

# Constraining the local magnetic moments

From Vaspwiki

Jump to navigationJump to searchDescription: Constraining the local magnetic moments on NiO.

To orientate locally each spin, a penalty energy E_{p} is added, inversely proportional to the LAMBDA parameter. Thus, the process has to begin with a low LAMBDA, which is increased step by step.

For additional informations, go to the I_CONSTRAINED_M page.

* Exercise :* Verify the E

_{p}=f(1/LAMBDA) relation by constraining the spin directions. Check the efficiency of the method by constraining only the direction, then the direction and the size of spins.

NiO GGA+U Constr. SYSTEM = "NiO" Electronic minimization ENCUT = 450 EDIFF = 1E-5 LORBIT = 11 LREAL = .False. ISYM = -1 NELMIN = 6 LSORBIT = .True. GGA_COMPAT = .FALSE. DOS ISMEAR = -5 Magnetism ISPIN = 2 I_CONSTRAINED_M = 1 # direction # I_CONSTRAINED_M = 2 # size and direction M_CONSTR = 2 0 0 0 -2 0 6*0 LAMBDA = 1 RWIGS = 1.30 0.70 Orbital moment LORBMOM = T Mixer AMIX = 0.2 BMIX = 0.00001 AMIX_MAG = 0.8 BMIX_MAG = 0.00001 GGA+U LDAU = .TRUE. LDAUTYPE = 2 LDAUL = 2 -1 LDAUU = 5.00 0.00 LDAUJ = 0.00 0.00 LDAUPRINT = 2 LMAXMIX = 4

k-points 0 gamma 4 4 4 0 0 0

NiO 4.17 1.0 0.5 0.5 0.5 1.0 0.5 0.5 0.5 1.0 2 2 Cartesian 0.0 0.0 0.0 1.0 1.0 1.0 0.5 0.5 0.5 1.5 1.5 1.5