Constraining the local magnetic moments: Difference between revisions
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NiO GGA+U Constr. | NiO GGA+U Constr. | ||
SYSTEM = "NiO" | {{TAGBL|SYSTEM}} = "NiO" | ||
Electronic minimization | Electronic minimization | ||
ENCUT = 450 | {{TAGBL|ENCUT}} = 450 | ||
EDIFF = 1E-5 | {{TAGBL|EDIFF}} = 1E-5 | ||
LORBIT = 11 | {{TAGBL|LORBIT}} = 11 | ||
LREAL = .False. | {{TAGBL|LREAL}} = .False. | ||
ISYM = -1 | {{TAGBL|ISYM}} = -1 | ||
NELMIN = 6 | {{TAGBL|NELMIN}} = 6 | ||
LSORBIT = .True. | {{TAGBL|LSORBIT}} = .True. | ||
GGA_COMPAT = .FALSE. | {{TAGBL|GGA_COMPAT}} = .FALSE. | ||
DOS | DOS | ||
ISMEAR = -5 | {{TAGBL|ISMEAR}} = -5 | ||
Magnetism | Magnetism | ||
ISPIN = 2 | {{TAGBL|ISPIN}} = 2 | ||
I_CONSTRAINED_M = 1 # direction | {{TAGBL|I_CONSTRAINED_M}} = 1 # direction | ||
# I_CONSTRAINED_M = 2 # size and direction | # {{TAGBL|I_CONSTRAINED_M}} = 2 # size and direction | ||
M_CONSTR = 2 0 0 0 -2 0 6*0 | {{TAGBL|M_CONSTR}} = 2 0 0 0 -2 0 6*0 | ||
LAMBDA = 1 | {{TAGBL|LAMBDA}} = 1 | ||
RWIGS = 1.30 0.70 | {{TAGBL|RWIGS}} = 1.30 0.70 | ||
Orbital moment | Orbital moment | ||
LORBMOM | {{TAGBL|LORBMOM}} = T | ||
Mixer | Mixer | ||
AMIX = 0.2 | {{TAGBL|AMIX}} = 0.2 | ||
BMIX = 0.00001 | {{TAGBL|BMIX}} = 0.00001 | ||
AMIX_MAG = 0.8 | {{TAGBL|AMIX_MAG}} = 0.8 | ||
BMIX_MAG = 0.00001 | {{TAGBL|BMIX_MAG}} = 0.00001 | ||
GGA+U | GGA+U | ||
LDAU = .TRUE. | {{TAGBL|LDAU}} = .TRUE. | ||
LDAUTYPE = 2 | {{TAGBL|LDAUTYPE}} = 2 | ||
LDAUL = 2 -1 | {{TAGBL|LDAUL}} = 2 -1 | ||
LDAUU = 5.00 0.00 | {{TAGBL|LDAUU}} = 5.00 0.00 | ||
LDAUJ = 0.00 0.00 | {{TAGBL|LDAUJ}} = 0.00 0.00 | ||
LDAUPRINT = 2 | {{TAGBL|LDAUPRINT}} = 2 | ||
LMAXMIX = 4 | {{TAGBL|LMAXMIX}} = 4 | ||
*{{TAG|KPOINTS}} | *{{TAG|KPOINTS}} | ||
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1.5 1.5 1.5 | 1.5 1.5 1.5 | ||
</pre> | </pre> | ||
== Download == | == Download == | ||
[ | [[Media:nio_constr.tgz| nio_constr.tgz]] | ||
---- | ---- | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 15:01, 14 November 2019
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