O atom spinpolarized: Difference between revisions

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*INCAR
{{Template:At_and_mol - Tutorial}}
SYSTEM = O atom in a box
ISMEAR = 0  ! Gaussian smearing
ISPIN =  2  ! spin polarized calculation


*KPOINTS
== Task ==
Gamma-point only
 
  1        ! one k-point
Performing a spin polarized calculation for a single oxygen atom in a cubic box to get the correct magnetic moment of the atom.
rec      ! in units of the reciprocal lattice vector
 
  0 0 0 1  ! 3 coordinates and weight
== Input ==


*POSCAR
=== {{FILE|POSCAR}} ===
  O atom in a box
  O atom in a box
   1.0          ! universal scaling parameters
   1.0          ! universal scaling parameters
Line 20: Line 17:
   0 0 0
   0 0 0


=== {{FILE|INCAR}} ===
{{TAGBL|SYSTEM}} = O atom in a box
{{TAGBL|ISMEAR}} = 0  ! Gaussian smearing
{{TAGBL|ISPIN}} =  2  ! spin polarized calculation
=== {{FILE|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 {{TAG|ISPIN}}=2 to the {{TAG|INCAR}} file remove the {{TAG|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 {{TAG|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 <math> 2\mu_{B} </math>.
     
== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/1_2_O_atomspin.tgz 1_2_O_atomspin.tgz]
[[Media:Oatomspin.tgz|Oatomspin.tgz]]
 
----
{{Template:At_and_mol}}
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]


[[Category:Examples]]
[[Category:Examples]]

Latest revision as of 14:16, 14 November 2019

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 .

Download

Oatomspin.tgz