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Difference between revisions of "Constraining local magnetic moments"
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Jump to navigationJump to search| Line 2: | Line 2: | ||
---- | ---- | ||
| − | *INCAR | + | *{{TAG|INCAR}} |
<pre> | <pre> | ||
SYSTEM = Fe dimer | SYSTEM = Fe dimer | ||
| Line 24: | Line 24: | ||
</pre> | </pre> | ||
| − | *KPOINTS | + | *{{TAG|KPOINTS}} |
<pre> | <pre> | ||
k-points | k-points | ||
| Line 33: | Line 33: | ||
</pre> | </pre> | ||
| − | *POSCAR | + | *{{TAG|POSCAR}} |
<pre> | <pre> | ||
Fe dimer | Fe dimer | ||
| Line 45: | Line 45: | ||
5.00 0.00 0.00 | 5.00 0.00 0.00 | ||
</pre> | </pre> | ||
| + | |||
| + | == Used INCAR Tags == | ||
| + | {{TAG|AMIX}}, {{TAG|AMIX_MAG}}, {{TAG|BMIX}}, {{TAG|BMIX_MAG}}, {{TAG|I_CONSTRAINED_M}}, {{TAG|ISTART}}, {{TAG|ISYM}}, {{TAG|LAMBDA}}, {{TAG|LNONCOLLINEAR}}, {TAG|LORBIT}}, {{TAG|M_CONSTR}}, {{TAG|MAGMOM}}, {{TAG|RWIGS}}, {{TAG|SYSTEM}}, {{TAG|VOSKOWN}} | ||
== Download == | == Download == | ||
[http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.tgz] | [http://www.vasp.at/vasp-workshop/examples/4_5_Fe_dimer.tgz 4_5_Fe_dimer.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 10:16, 17 February 2017
Description: constraining the local magnetic moments on an Fe dimer.
SYSTEM = Fe dimer ISTART = 0 ISYM = 0 LNONCOLLINEAR = .TRUE. MAGMOM = 0 0 3 0 0 3 VOSKOWN = 1 LORBIT = 11 ! mix slowly when increasing LAMBDA # AMIX = 0.1 # BMIX = 0.00001 # AMIX_MAG = 0.2 # BMIX_MAG = 0.00001 # I_CONSTRAINED_M = 1 # RWIGS = 1.0 # LAMBDA = 10 # M_CONSTR = 0 0 1 0 0 1
k-points 0 Monkhorst Pack 1 1 1 0. 0. 0.
Fe dimer
1.00000000000000000
8.0000000000000000 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.0000000000000000 0.0000000000000000
0.0000000000000000 0.0000000000000000 8.0000000000000000
2
Cartesian
3.00 0.00 0.00
5.00 0.00 0.00
Used INCAR Tags
AMIX, AMIX_MAG, BMIX, BMIX_MAG, I_CONSTRAINED_M, ISTART, ISYM, LAMBDA, LNONCOLLINEAR, {TAG|LORBIT}}, M_CONSTR, MAGMOM, RWIGS, SYSTEM, VOSKOWN
Download
To the list of examples or to the main page
