Ni 100 surface DOS: Difference between revisions

Revision as of 13:21, 15 May 2017

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

Download

Ni100clean_LDOS.tgz

To the list of examples or to the main page

@@ Line 47: / Line 47: @@
 *Using the tetrahedron method (with Blöchl corrections).
 *LM and site decomposed DOS.
-*N.B.: We want to use the optimized structure of Ni100
+*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}} ===