Ni 100 surface DOS: Difference between revisions

From VASP Wiki
Line 47: Line 47:
*Using the tetrahedron method (with Blöchl corrections).
*Using the tetrahedron method (with Blöchl corrections).
*LM and site decomposed DOS.
*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}} ===
=== {{TAG|KPOINTS}} ===

Revision as of 13:21, 15 May 2017

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

Download

Ni100clean_LDOS.tgz


To the list of examples or to the main page