Ni 100 surface DOS: Difference between revisions

Latest revision as of 13:55, 14 November 2019

Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials

Task

Calculation of the local density of states (LDOS) of a Ni (100) surface.

Input

POSCAR

fcc (100) surface                       
   3.53000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.5000000000000000  0.5000000000000000  0.1000000000000014   F   F   F
  0.0000000000000000  0.0000000000000000  0.2000000000000028   F   F   F
  0.5000000000000000  0.5000000000000000  0.3004245271852446   T   T   T
  0.0000000000000000 -0.0000000000000000  0.3959414474619545   T   T   T
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

INCAR

general:
  SYSTEM = clean (100) Ni surface
  ENMAX = 270
  ISMEAR =   -5
  ALGO = Normal 
    
spin:
  ISPIN = 2
  MAGMOM = 5*1   
    
  LORBIT = 11  # lm and site decomposed DOS inside PAW spheres

Using the tetrahedron method (with Blöchl corrections).
LM and site decomposed DOS.
N.B.: We want to use the optimized structure of Ni 100 surface relaxation. Normally this would mean copying the CONTCAR file of Ni 100 surface relaxation to the POSCAR file in the directory where you want to run Ni 100 surface DOS.

In this case, however, that has already been taken care of and the POSCAR file from the downloadable tar file is the correct one.

KPOINTS

k-points
0
Monkhorst-Pack
9 9 1
0 0 0

Calculation

At the end of the OUCAR file the information on the local charge and magnetization is given.

 total charge
# of ion     s       p       d       tot
----------------------------------------
  1        0.461   0.316   8.331   9.108
  2        0.483   0.466   8.323   9.273
  3        0.484   0.462   8.324   9.270
  4        0.490   0.481   8.329   9.300
  5        0.472   0.337   8.341   9.150
----------------------------------------
tot        2.390   2.062  41.648  46.100
  
 
 total charge
# of ion     s       p       d       tot
----------------------------------------
  1       -0.003  -0.019   0.715   0.692
  2       -0.008  -0.023   0.619   0.588
  3       -0.007  -0.024   0.620   0.589
  4       -0.008  -0.024   0.622   0.591
  5       -0.004  -0.020   0.705   0.681
----------------------------------------
tot       -0.030  -0.110   3.281   3.141

Using LORBIT=1 and changing RWIGS the total number of electrons within the spheres coud be adapted (nickel pseudo-potential has a valence of 10).

Enhancement of the magnetic moment at the surface.

Magnetic moment int the center "bulk like".

The surface and bulk projected-DOS plotted for each spin component spearately should show a band narrowing and larger exchange splitting at the surface:

The DOS of can be plotted using p4vasp:

Download

Ni100clean_LDOS.tgz

Overview > Ni 100 surface relaxation > Ni 100 surface DOS > Ni 100 surface bandstructure > Ni 111 surface relaxation > CO on Ni 111 surface > Ni 111 surface high precision > partial DOS of CO on Ni 111 surface > vibrational frequencies of CO on Ni 111 surface > STM of graphite > STM of graphene > collective jumps of a Pt adatom on fcc-Pt (001): Nudged Elastic Band Calculation > List of tutorials

@@ Line 1: / Line 1: @@
-{{Sur_sci}}
+{{Sur_sci - Tutorial}}
-Description: the local density of states (LDOS) of a Ni (100) surface.
+== Task ==
-----
+Calculation of the local density of states (LDOS) of a Ni (100) surface.
-*{{TAG|INCAR}}
- general:
-   {{TAGBL|SYSTEM}} = clean (100) Ni surface
-   {{TAGBL|ENMAX}} = 270
-   {{TAGBL|ISMEAR}} =   -5
-   {{TAGBL|ALGO}} = Normal
- spin:
-   {{TAGBL|ISPIN}} = 2
-   {{TAGBL|MAGMOM}} = 5*1
-   {{TAGBL|LORBIT}} = 11  # lm and site decomposed DOS inside PAW spheres
-*{{TAG|KPOINTS}}
+== Input ==
-<pre>
-k-points
-Monkhorst-Pack
-9 1
-0 0
-</pre>
-*{{TAG|POSCAR}}
+=== {{TAG|POSCAR}} ===
 <pre>
 fcc (100) surface
@@ Line 49: / Line 30: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>
+=== {{TAG|INCAR}} ===
+ general:
+   {{TAGBL|SYSTEM}} = clean (100) Ni surface
+   {{TAGBL|ENMAX}} = 270
+   {{TAGBL|ISMEAR}} =   -5
+   {{TAGBL|ALGO}} = Normal
+ spin:
+   {{TAGBL|ISPIN}} = 2
+   {{TAGBL|MAGMOM}} = 5*1
+   {{TAGBL|LORBIT}} = 11  # lm and site decomposed DOS inside PAW spheres
+*Using the tetrahedron method (with Blöchl corrections).
+*LM and site decomposed DOS.
+*N.B.: We want to use the optimized structure of {{TAG|Ni 100 surface relaxation}}. Normally this would mean copying the {{TAG|CONTCAR}} file of {{TAG|Ni 100 surface relaxation}} to the {{TAG|POSCAR}} file in the directory where you want to run {{TAG|Ni 100 surface DOS}}.
+In this case, however, that has already been taken care of and the {{TAG|POSCAR}} file from the downloadable tar file is the correct one.
+=== {{TAG|KPOINTS}} ===
+<pre>
+k-points
+Monkhorst-Pack
+9 1
+0 0
+</pre>
+== Calculation ==
+*At the end of the {{TAG|OUCAR}} file the information on the local charge and magnetization is given.
+  total charge
+ # of ion     s       p       d       tot
+ ----------------------------------------
+        0.461   0.316   8.331   9.108
+        0.483   0.466   8.323   9.273
+        0.484   0.462   8.324   9.270
+        0.490   0.481   8.329   9.300
+        0.472   0.337   8.341   9.150
+ ----------------------------------------
+ tot        2.390   2.062  41.648  46.100
+  total charge
+ # of ion     s       p       d       tot
+ ----------------------------------------
+       -0.003  -0.019   0.715   0.692
+       -0.008  -0.023   0.619   0.588
+       -0.007  -0.024   0.620   0.589
+       -0.008  -0.024   0.622   0.591
+       -0.004  -0.020   0.705   0.681
+ ----------------------------------------
+ tot       -0.030  -0.110   3.281   3.141
+*Using {{TAG|LORBIT}}=1 and changing {{TAG|RWIGS}} the total number of electrons within the spheres coud be adapted (nickel pseudo-potential has a valence of 10).
+*Enhancement of the magnetic moment at the surface.
+*Magnetic moment int the center "bulk like".
+*The surface and bulk projected-DOS plotted for each spin component spearately should show a band narrowing and larger exchange splitting at the surface:
+[[File:Fig Ni 100 surfDOS 1.png|500px]]
+*The DOS of can be plotted using p4vasp:
+[[File:Fig Ni 100 surfDOS 2.png|800px]]
 == Download ==
-[http://www.vasp.at/vasp-workshop/examples/Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]
+[[Media:Ni100clean_LDOS.tgz| Ni100clean_LDOS.tgz]]
-----
-[[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
+{{Sur_sci}}
 [[Category:Examples]]