Fcc Ni (revisited): Difference between revisions
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{{TAGBL|LORBIT}} = 11 | {{TAGBL|LORBIT}} = 11 | ||
*Spin-polarized calculation with magnetic moment of 1. | *Spin-polarized calculation with initial magnetic moment of 1 µB. | ||
*Interpolation scheme of Vosko, Wilk and Nusair is used (see {{TAGBL|VOSKOWN}}=1). | *Interpolation scheme of Vosko, Wilk and Nusair is used (see {{TAGBL|VOSKOWN}}=1). | ||
*lm-decomposed {{TAG|DOSCAR}} is created. | *lm-decomposed {{TAG|DOSCAR}} is created. | ||
*Tetrahedron method with Blöchl's corrections used for k-mesh integration. | |||
=== {{TAG|KPOINTS}} === | === {{TAG|KPOINTS}} === | ||
Revision as of 09:43, 12 June 2017
Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials
Task
Calculation of the partial DOS of spin-polarized fcc Ni, a ferromagnet.
Input
POSCAR
fcc: -10.93 0.5 0.5 0.0 0.0 0.5 0.5 0.5 0.0 0.5 1 Cartesian 0 0 0
INCAR
SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11
- Spin-polarized calculation with initial magnetic moment of 1 µB.
- Interpolation scheme of Vosko, Wilk and Nusair is used (see VOSKOWN=1).
- lm-decomposed DOSCAR is created.
- Tetrahedron method with Blöchl's corrections used for k-mesh integration.
KPOINTS
k-points 0 Gamma 11 11 11 0 0 0
Calculation
Download
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