Constraining the local magnetic moments: Difference between revisions
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*INCAR | *{{TAG|INCAR}} | ||
<pre> | <pre> | ||
NiO GGA+U Constr. | NiO GGA+U Constr. | ||
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</pre> | </pre> | ||
*KPOINTS | *{{TAG|KPOINTS}} | ||
<pre> | <pre> | ||
k-points | k-points | ||
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*POSCAR | *{{TAG|POSCAR}} | ||
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NiO | NiO | ||
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1.5 1.5 1.5 | 1.5 1.5 1.5 | ||
</pre> | </pre> | ||
== Used INCAR Tags == | |||
{{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|GGA_COMPAT}}, {{TAG|I_CONSTRAINED_M}}, {{TAG|ISMEAR}},{{TAG|ISPIN}}, {{TAG|ISYM}}, {{TAG|LAMBDA}}, {{TAG|LDAU}}, {{TAG|LDAUJ}}, {{TAG|LDAUL}}, {{TAG|LDAUPRINT}}, {{TAG|LDAUTYPE}}, {{TAG|LDAUU}}, {{TAG|LMAXMIX}}, {{TAG|LORBIT}}, {{TAG|LREAL}}, {{TAG|LSORBIT}}, {{TAG|M_CONSTR}}, {{TAG|NELMIN}}, {{TAG|RWIGS}}, {{TAG|SYSTEM}} | |||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/nio_constr.tgz nio_constr.tgz] | [http://www.vasp.at/vasp-workshop/examples/nio_constr.tgz nio_constr.tgz] | ||
---- | ---- | ||
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]] | ||
[[Category:Examples]] | [[Category:Examples]] | ||
Revision as of 12:39, 26 February 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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To the list of examples or to the main page