Constraining the local magnetic moments: Difference between revisions
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*{{TAG|INCAR}} | *{{TAG|INCAR}} | ||
Electronic minimization | NiO GGA+U Constr. | ||
SYSTEM = "NiO" | |||
Electronic minimization | |||
ENCUT = 450 | |||
EDIFF = 1E-5 | |||
LORBIT = 11 | |||
LREAL = .False. | |||
ISYM = -1 | |||
NELMIN = 6 | |||
DOS | LSORBIT = .True. | ||
GGA_COMPAT = .FALSE. | |||
Magnetism | 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 | |||
Orbital moment | 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 | |||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
<pre> | <pre> |
Revision as of 14:11, 14 March 2017
Description: Constraining the local magnetic moments on NiO.
To orientate locally each spin, a penalty energy Ep 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 Ep=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
Used INCAR Tags
AMIX, AMIX_MAG, BMIX, BMIX_MAG, EDIFF, ENCUT, GGA_COMPAT, I_CONSTRAINED_M, ISMEAR,ISPIN, ISYM, LAMBDA, LDAU, LDAUJ, LDAUL, LDAUPRINT, LDAUTYPE, LDAUU, LMAXMIX, LORBIT, LREAL, LSORBIT, M_CONSTR, NELMIN, RWIGS, SYSTEM
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