Fcc Ni (revisited): Difference between revisions

Latest revision as of 09:29, 16 January 2020

Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials

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

Overview > fcc Ni (revisited) > NiO > NiO LSDA+U > Spin-orbit coupling in a Ni monolayer > Spin-orbit coupling in a Fe monolayer >constraining local magnetic moments > List of tutorials

@@ Line 1: / Line 1: @@
-Description: spin polarized fcc Ni, a ferromagnet.
+{{Template:Magnetism}}
-----
+== Task ==
-*{{TAG|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>
-*{{TAG|KPOINTS}}
+== Input ==
-<pre>
-k-points
-Gamma
-11 11
-  0  0
-</pre>
-*{{TAG|POSCAR}}
+=== {{TAG|POSCAR}} ===
 <pre>
 fcc:
@@ Line 34: / Line 19: @@
 </pre>
-==  Used INCAR Tags ==
+=== {{TAG|INCAR}} ===
-{{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}, {{TAG|VOSKOWN}}
+  {{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
+Gamma
+11 11
+  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
+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
+ ----------------------------------------
+       -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
+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
+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
+F= -.54647464E+01 E0= -.54647464E+01  d E =0.000000E+00  mag= 0.0000   0.5792   0.0000
 == 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]]