Constraining the local magnetic moments: Difference between revisions
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Description: Constraining the local magnetic moments on NiO | Description: Constraining the local magnetic moments on NiO. | ||
To orientate locally each spin, a penalty energy E<sub>p</sub> 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|I_CONSTRAINED_M]] page. | |||
''<u>Exercise :</u>'' Verify the E<sub>p</sub>=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. | |||
---- | |||
*{{TAG|INCAR}} | |||
Mixer | NiO GGA+U Constr. | ||
{{TAGBL|SYSTEM}} = "NiO" | |||
Electronic minimization | |||
{{TAGBL|ENCUT}} = 450 | |||
{{TAGBL|EDIFF}} = 1E-5 | |||
GGA+U | {{TAGBL|LORBIT}} = 11 | ||
{{TAGBL|LREAL}} = .False. | |||
{{TAGBL|ISYM}} = -1 | |||
{{TAGBL|NELMIN}} = 6 | |||
{{TAGBL|LSORBIT}} = .True. | |||
{{TAGBL|GGA_COMPAT}} = .FALSE. | |||
DOS | |||
{{TAGBL|ISMEAR}} = -5 | |||
*KPOINTS | Magnetism | ||
{{TAGBL|ISPIN}} = 2 | |||
{{TAGBL|I_CONSTRAINED_M}} = 1 # direction | |||
# {{TAGBL|I_CONSTRAINED_M}} = 2 # size and direction | |||
{{TAGBL|M_CONSTR}} = 2 0 0 0 -2 0 6*0 | |||
{{TAGBL|LAMBDA}} = 1 | |||
{{TAGBL|RWIGS}} = 1.30 0.70 | |||
Orbital moment | |||
{{TAGBL|LORBMOM}} = T | |||
Mixer | |||
{{TAGBL|AMIX}} = 0.2 | |||
{{TAGBL|BMIX}} = 0.00001 | |||
{{TAGBL|AMIX_MAG}} = 0.8 | |||
{{TAGBL|BMIX_MAG}} = 0.00001 | |||
GGA+U | |||
{{TAGBL|LDAU}} = .TRUE. | |||
{{TAGBL|LDAUTYPE}} = 2 | |||
{{TAGBL|LDAUL}} = 2 -1 | |||
{{TAGBL|LDAUU}} = 5.00 0.00 | |||
{{TAGBL|LDAUJ}} = 0.00 0.00 | |||
{{TAGBL|LDAUPRINT}} = 2 | |||
{{TAGBL|LMAXMIX}} = 4 | |||
*{{TAG|KPOINTS}} | |||
<pre> | <pre> | ||
k-points | k-points | ||
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</pre> | </pre> | ||
*POSCAR | *{{TAG|POSCAR}} | ||
<pre> | <pre> | ||
NiO | NiO | ||
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== 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