O atom spinpolarized
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Task
Performing a spin polarized calculation for a single oxygen atom in a cubic box to get the correct magnetic moment of the atom.
Input
POSCAR
O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1) 0.0 8.0 0.0 ! lattice vector a(2) 0.0 0.0 8.0 ! lattice vector a(3) 1 ! number of atoms cart ! positions in cartesian coordinates 0 0 0
INCAR
SYSTEM = O atom in a box ISMEAR = 0 ! Gaussian smearing ISPIN = 2 ! spin polarized calculation
KPOINTS
Gamma-point only 0 Monkhorst Pack 1 1 1 0 0 0
Calculation
- The O atom is an open shell system with 2 unpaired electrons.
- Starting from the previous chapter add ISPIN=2 to the INCAR file remove the WAVECAR file and restart VASP.
- The following example output is obtained (stdout):
running on 8 total cores distrk: each k-point on 8 cores, 1 groups distr: one band on 1 cores, 8 groups using from now: INCAR vasp.5.4.1 05Feb16 (build Aug 22 2016 16:46:23) complex POSCAR found : 1 types and 1 ions scaLAPACK will be used LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup WARNING: small aliasing (wrap around) errors must be expected FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.389725012498E+02 0.38973E+02 -0.10098E+03 32 0.259E+02 DAV: 2 0.317912429240E+01 -0.35793E+02 -0.35786E+02 64 0.438E+01 DAV: 3 -0.119085682530E+01 -0.43700E+01 -0.36686E+01 32 0.328E+01 DAV: 4 -0.126198272139E+01 -0.71126E-01 -0.69189E-01 32 0.508E+00 DAV: 5 -0.126284205021E+01 -0.85933E-03 -0.85925E-03 48 0.504E-01 0.653E+00 DAV: 6 0.164008071667E+00 0.14269E+01 -0.32208E+00 32 0.894E+00 0.151E+00 ... ... ... DAV: 13 -0.167302579657E+01 -0.25698E-03 -0.13177E-05 32 0.203E-02 0.956E-03 DAV: 14 -0.167302926747E+01 -0.34709E-05 -0.34771E-06 32 0.116E-02 1 F= -.16730293E+01 E0= -.15958981E+01 d E =-.154262E+00 mag= 1.9999 writing wavefunctions E-fermi : -7.1152 XC(G=0): -0.7730 alpha+bet : -0.1463
- Eigenstates for spin up and spin down are calculated "separately". In LSDA they interact only via the effective local potential spin-up and spin-down potential.
- In the OUTCAR file one can see two spin components:
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0878 1.00000
2 -10.0830 1.00000
3 -10.0830 1.00000
4 -10.0830 1.00000
5 -0.4932 0.00000
6 1.8213 0.00000
7 1.8303 0.00000
8 1.8303 0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.8396 1.00000
2 -7.0543 0.33333
3 -7.0543 0.33333
4 -7.0543 0.33333
5 -0.3594 0.00000
6 1.9830 0.00000
7 1.9830 0.00000
8 1.9830 0.00000
The spin component 1 has two more electrons corresponding to a magnetization of .