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(Created page with 'Description: spin polarized fcc Ni. ---- *INCAR <pre> SYSTEM = Ni fcc bulk ISTART = 0 ISPIN = 2 MAGMOM = 1.0 ISMEAR = -5 VOSKOWN = 1 LORBIT = 11 </pre> *KPOINTS <pre> k…')
 
 
(18 intermediate revisions by 2 users not shown)
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Description: spin polarized fcc Ni.
+
{{Template:Magnetism}}
  
----
+
== Task ==
*INCAR
+
 
<pre>
+
Calculation of the partial DOS of spin-polarized fcc Ni, a ferromagnet.
SYSTEM  = Ni fcc bulk
 
ISTART  = 0
 
ISPIN  = 2
 
MAGMOM  = 1.0
 
ISMEAR  = -5
 
VOSKOWN = 1
 
LORBIT  = 11
 
</pre>
 
  
*KPOINTS
+
== Input ==
<pre>
 
k-points
 
0
 
Gamma
 
11 11 11
 
  0  0  0
 
</pre>
 
  
*POSCAR
+
=== {{TAG|POSCAR}} ===
 
<pre>
 
<pre>
 
fcc:                             
 
fcc:                             
Line 33: Line 18:
 
0 0 0
 
0 0 0
 
</pre>
 
</pre>
 +
 +
=== {{TAG|INCAR}} ===
 +
 +
{{TAGBL|SYSTEM}}  = Ni fcc bulk
 +
{{TAGBL|ISTART}}  = 0
 +
{{TAGBL|ISPIN}}  = 2
 +
{{TAGBL|MAGMOM}}  = 1.0
 +
{{TAGBL|ISMEAR}}  = -5
 +
{{TAGBL|VOSKOWN}} = 1
 +
{{TAGBL|LORBIT}}  = 11
 +
 +
*Spin-polarized calculation with initial magnetic moment of 1 µB.
 +
*Interpolation scheme of Vosko, Wilk and Nusair is used (see {{TAGBL|VOSKOWN}}=1).
 +
*lm-decomposed {{TAG|DOSCAR}} is created.
 +
*Tetrahedron method with Blöchl's corrections used for k-mesh integration.
 +
 +
=== {{TAG|KPOINTS}} ===
 +
<pre>
 +
k-points
 +
0
 +
Gamma
 +
11 11 11
 +
  0  0  0
 +
</pre>
 +
 +
== Calculation ==
 +
 +
=== Collinear case ===
 +
 +
*The output for the magnetic moments in the {{TAG|OSZICAR}} should look like the following:
 +
        N        E
 +
DAV:  1    0.139935173959E+02    0.13994E+02  -0.35801E+03  2338  0.828E+02
 +
DAV:  2    -0.623612680591E+01  -0.20230E+02  -0.19281E+02  2282  0.123E+02
 +
DAV:  3    -0.643764005251E+01  -0.20151E+00  -0.19906E+00  2536  0.140E+01
 +
DAV:  4    -0.643786482872E+01  -0.22478E-03  -0.22442E-03  2344  0.459E-01
 +
DAV:  5    -0.643786514671E+01  -0.31798E-06  -0.31687E-06  1832  0.173E-02    0.793E+00
 +
...
 +
DAV:  9    -0.545953126374E+01    0.48409E-02  -0.96206E-03  2946  0.839E-01    0.847E-02
 +
DAV:  10    -0.545946513577E+01    0.66128E-04  -0.77007E-05  1364  0.126E-01
 +
    1 F= -.54594651E+01 E0= -.54594651E+01  d E =0.000000E+00  mag=    0.5781
 +
 +
*The l decomposed parts of the magnetic moment are written in the {{TAG|OUTCAR}} file:
 +
  magnetization (x)
 +
 +
 +
# of ion    s      p      p      tot
 +
----------------------------------------
 +
  1      -0.007  -0.026  0.625  0.591
 +
 +
*The example output for the spin up and down DOS shows an exchange splitting of approximately 0.5 eV:
 +
[[File:Fig fccNi revised 1.png|700px]]
 +
 +
*Proper initialization of magnetic moments is very important:
 +
**Too small initial magnetic moments will/may lead to nonmagnetic solution (by starting with an initial moment of 0.0 we arrive only to a magnetic of 0.002).
 +
**Badly initialized calculations take longer to converge.
 +
**Coexistence of low- and high spin solutions.
 +
 +
=== Noncollinear case ===
 +
 +
*For a noncollinear calculation replace {{TAG|ISPIN}}=2 and {{TAG|MAGMOM}}=1.0 in the {{TAG|INCAR}} file by the following:
 +
LNONCOLLINEAR = .TRUE.
 +
MAGMOM        = 0.0 0.0 1.0
 +
 +
*The last three lines of the {{TAG|OSZICAR}} file using this parameter should look like the following:
 +
DAV:  9    -0.546480633680E+01    0.41628E-02  -0.49402E-04  7532  0.330E-01    0.695E-02
 +
DAV:  10    -0.546475032360E+01    0.56013E-04  -0.52286E-05  4328  0.446E-02
 +
    1 F= -.54647503E+01 E0= -.54647503E+01  d E =0.000000E+00  mag= 0.0000  0.0000  0.5792
 +
 +
*By using {{TAG|MAGMOM}} = 1.0 0.0 0.0 we get the following output:
 +
DAV:  9    -0.546481348871E+01    0.41496E-02  -0.50294E-04  7548  0.330E-01    0.692E-02
 +
DAV:  10    -0.546474438319E+01    0.69106E-04  -0.51451E-05  4288  0.432E-02
 +
    1 F= -.54647444E+01 E0= -.54647444E+01  d E =0.000000E+00  mag= 0.5792  0.0000  0.0000
 +
 +
*Analogously if we set {{TAG|MAGMOM}} = 0.0 1.0 0.0 we get the following output:
 +
DAV:  9    -0.546481179459E+01    0.41515E-02  -0.50430E-04  7552  0.330E-01    0.692E-02
 +
DAV:  10    -0.546474640011E+01    0.65394E-04  -0.51658E-05  4292  0.434E-02
 +
    1 F= -.54647464E+01 E0= -.54647464E+01  d E =0.000000E+00  mag= 0.0000  0.5792  0.0000
  
 
== Download ==
 
== Download ==
[http://www.vasp.at/vasp-workshop/examples/4_1_Ni.tgz 4_1_Ni.tgz]
+
[[Media:4 1 Ni.tgz| 4_1_Ni.tgz]]
 
+
----
+
{{Template:Magnetism}}
[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 
  
 
[[Category:Examples]]
 
[[Category:Examples]]

Latest revision as of 09:29, 16 January 2020

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

Collinear case

  • The output for the magnetic moments in the OSZICAR should look like the following:
       N        E
DAV:   1     0.139935173959E+02    0.13994E+02   -0.35801E+03  2338   0.828E+02
DAV:   2    -0.623612680591E+01   -0.20230E+02   -0.19281E+02  2282   0.123E+02
DAV:   3    -0.643764005251E+01   -0.20151E+00   -0.19906E+00  2536   0.140E+01
DAV:   4    -0.643786482872E+01   -0.22478E-03   -0.22442E-03  2344   0.459E-01
DAV:   5    -0.643786514671E+01   -0.31798E-06   -0.31687E-06  1832   0.173E-02    0.793E+00
...
DAV:   9    -0.545953126374E+01    0.48409E-02   -0.96206E-03  2946   0.839E-01    0.847E-02
DAV:  10    -0.545946513577E+01    0.66128E-04   -0.77007E-05  1364   0.126E-01
   1 F= -.54594651E+01 E0= -.54594651E+01  d E =0.000000E+00  mag=     0.5781
  • The l decomposed parts of the magnetic moment are written in the OUTCAR file:
 magnetization (x)


# of ion     s       p       p       tot
----------------------------------------
  1       -0.007  -0.026   0.625   0.591
  • The example output for the spin up and down DOS shows an exchange splitting of approximately 0.5 eV:

Fig fccNi revised 1.png

  • Proper initialization of magnetic moments is very important:
    • Too small initial magnetic moments will/may lead to nonmagnetic solution (by starting with an initial moment of 0.0 we arrive only to a magnetic of 0.002).
    • Badly initialized calculations take longer to converge.
    • Coexistence of low- and high spin solutions.

Noncollinear case

  • For a noncollinear calculation replace ISPIN=2 and MAGMOM=1.0 in the INCAR file by the following:
LNONCOLLINEAR = .TRUE.
MAGMOM        = 0.0 0.0 1.0
  • The last three lines of the OSZICAR file using this parameter should look like the following:
DAV:   9    -0.546480633680E+01    0.41628E-02   -0.49402E-04  7532   0.330E-01    0.695E-02
DAV:  10    -0.546475032360E+01    0.56013E-04   -0.52286E-05  4328   0.446E-02
   1 F= -.54647503E+01 E0= -.54647503E+01  d E =0.000000E+00  mag= 0.0000   0.0000   0.5792
  • By using MAGMOM = 1.0 0.0 0.0 we get the following output:
DAV:   9    -0.546481348871E+01    0.41496E-02   -0.50294E-04  7548   0.330E-01    0.692E-02
DAV:  10    -0.546474438319E+01    0.69106E-04   -0.51451E-05  4288   0.432E-02
   1 F= -.54647444E+01 E0= -.54647444E+01  d E =0.000000E+00  mag= 0.5792   0.0000   0.0000
  • Analogously if we set MAGMOM = 0.0 1.0 0.0 we get the following output:
DAV:   9    -0.546481179459E+01    0.41515E-02   -0.50430E-04  7552   0.330E-01    0.692E-02
DAV:  10    -0.546474640011E+01    0.65394E-04   -0.51658E-05  4292   0.434E-02
   1 F= -.54647464E+01 E0= -.54647464E+01  d E =0.000000E+00  mag= 0.0000   0.5792   0.0000

Download

4_1_Ni.tgz