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Ni 100 surface DOS

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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

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:

Fig Ni 100 surfDOS 1.png

  • The DOS of can be plotted using p4vasp:

Fig Ni 100 surfDOS 2.png

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