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Description: NiO, an antiferromagnet.
{{Template:Magnetism}}


----
== Task ==
*{{TAG|INCAR}}
 
  {{TAGBL|SYSTEM}} = NiO
Calculation of NiO, an antiferromagnet.
   
 
== Input ==
 
=== {{TAG|POSCAR}} ===
<pre>
AFM  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
</pre>
 
*AFM coupling: 4 atoms in the basis (instead of 2).
 
=== {{TAG|INCAR}} ===
 
  {{TAGBL|SYSTEM}} = NiO  
 
  {{TAGBL|ISTART}} = 0
  {{TAGBL|ISTART}} = 0
   
 
  {{TAGBL|ISPIN}} = 2
  {{TAGBL|ISPIN}} = 2
  {{TAGBL|MAGMOM}} = 2.0 -2.0 2*0  
  {{TAGBL|MAGMOM}} = 2.0 -2.0 2*0  
Line 22: Line 45:
  {{TAGBL|LORBIT}} = 11
  {{TAGBL|LORBIT}} = 11


*{{TAG|KPOINTS}}
*Initial magnetic moments of 2μB (Ni) and 0μB (O).
*{{TAG|AMIX}}=0.2 and {{TAG|AMIX_MAG}}=0.8 (default), {{TAG|BMIX}} and {{TAG|BMIX_MAG}} practically zero, i.e. linear mixing.
 
=== {{TAG|KPOINTS}} ===
<pre>
<pre>
k-points
k-points
Line 31: Line 57:
</pre>
</pre>


*{{TAG|POSCAR}}
== Calculation ==
<pre>
 
AFM NiO
*The total magnetic moment should be 0 in the {{TAG|OSZICAR}} file:
  4.17
 
1.0 0.5 0.5
  DAV: 13    -0.267936242334E+02    0.12794E-03  -0.12638E-04  552  0.298E-01    0.169E-02
  0.5 1.0 0.5
  DAV:  14    -0.267936352231E+02  -0.10990E-04  -0.21775E-05  520  0.107E-01
  0.5 0.5 1.0
    1 F= -.26793635E+02 E0= -.26793635E+02 d E =0.000000E+00  mag=    0.0000
  2 2
 
Cartesian
*The partial and integrated magnetic moments within the PAW spheres are given in the {{TAG|OUTCAR}} file:
  0.0 0.0 0.0
 
  1.0 1.0 1.0
  magnetization (x)
  0.5 0.5 0.5
 
  1.5 1.5 1.5
  # of ion    s      p      d      tot
</pre>
----------------------------------------
  1      -0.012 -0.014  1.245  1.219
  2        0.012  0.014  -1.242 -1.216
  3        0.000  -0.001  0.000 -0.001
  4        0.000 -0.001  0.000  -0.001
-----------------------------------------------
  tot        0.000  -0.003  0.003  0.000
 
*The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:
[[File:Fig NiO 1.png|1000px]]


== Download ==
== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_2_NiO.tgz 4_2_NiO.tgz]
[[Media:4 2 NiO.tgz| 4_2_NiO.tgz]]
----
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
{{Template:Magnetism}}


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

Latest revision as of 14:08, 14 November 2019

Task

Calculation of NiO, an antiferromagnet.

Input

POSCAR

AFM  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
  • AFM coupling: 4 atoms in the basis (instead of 2).

INCAR

SYSTEM = NiO    
 
ISTART = 0
 
ISPIN = 2
MAGMOM = 2.0 -2.0 2*0 
     
ENMAX = 250.0
EDIFF = 1E-3
    
ISMEAR = -5
    
AMIX = 0.2
BMIX = 0.00001
AMIX_MAG = 0.8
BMIX_MAG = 0.00001
    
LORBIT = 11
  • Initial magnetic moments of 2μB (Ni) and 0μB (O).
  • AMIX=0.2 and AMIX_MAG=0.8 (default), BMIX and BMIX_MAG practically zero, i.e. linear mixing.

KPOINTS

k-points
 0
gamma
 4  4  4 
 0  0  0

Calculation

  • The total magnetic moment should be 0 in the OSZICAR file:
DAV:  13    -0.267936242334E+02    0.12794E-03   -0.12638E-04   552   0.298E-01    0.169E-02
DAV:  14    -0.267936352231E+02   -0.10990E-04   -0.21775E-05   520   0.107E-01
   1 F= -.26793635E+02 E0= -.26793635E+02  d E =0.000000E+00  mag=     0.0000
  • The partial and integrated magnetic moments within the PAW spheres are given in the OUTCAR file:
 magnetization (x)
  
# of ion     s       p       d       tot
----------------------------------------
  1       -0.012  -0.014   1.245   1.219
  2        0.012   0.014  -1.242  -1.216
  3        0.000  -0.001   0.000  -0.001
  4        0.000  -0.001   0.000  -0.001
-----------------------------------------------
tot        0.000  -0.003   0.003   0.000
  • The example total DOS and the partial l-decomposed DOS for the d orbitals of Ni should look like the following:

Download

4_2_NiO.tgz