Fcc Ni (revisited): Difference between revisions

From VASP Wiki
VisualWikitext
No edit summary
 
(15 intermediate revisions by one other user not shown)
Line 1: Line 1:
Description: spin polarized fcc Ni, a ferromagnet.
{{Template:Magnetism}}


----
== Task ==
*{{TAG|INCAR}}
 
Calculation of the partial DOS of spin-polarized fcc Ni, a ferromagnet.
 
== Input ==
 
=== {{TAG|POSCAR}} ===
<pre>
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
</pre>
 
=== {{TAG|INCAR}} ===


  {{TAGBL|SYSTEM}}  = Ni fcc bulk  
  {{TAGBL|SYSTEM}}  = Ni fcc bulk  
Line 12: Line 29:
  {{TAGBL|LORBIT}}  = 11
  {{TAGBL|LORBIT}}  = 11


*{{TAG|KPOINTS}}
*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>
<pre>
k-points
k-points
Line 21: Line 43:
</pre>
</pre>


*{{TAG|POSCAR}}
== Calculation ==
<pre>
 
fcc:                            
=== Collinear case ===
  -10.93    
 
  0.5 0.5 0.0
*The output for the magnetic moments in the {{TAG|OSZICAR}} should look like the following:
  0.0 0.5 0.5
        N        E
  0.5 0.0 0.5
DAV:  1    0.139935173959E+02    0.13994E+02  -0.35801E+03  2338  0.828E+02
   1   
DAV:  2    -0.623612680591E+01  -0.20230E+02  -0.19281E+02  2282  0.123E+02
Cartesian
DAV:   3    -0.643764005251E+01  -0.20151E+00  -0.19906E+00  2536  0.140E+01
0 0 0
  DAV:  4    -0.643786482872E+01  -0.22478E-03  -0.22442E-03  2344  0.459E-01
</pre>
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]]
----
[[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 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:

  • 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

Retrieved from "https://www.vasp.at/wiki/index.php?title=Fcc_Ni_(revisited)&oldid=10548"