Ni 100 surface DOS: Difference between revisions

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Line 41: Line 41:
  spin:
  spin:
   {{TAGBL|ISPIN}} = 2
   {{TAGBL|ISPIN}} = 2
   {{TAGBL|MAGMOM}} = 5*1
   {{TAGBL|MAGMOM}} = 5*1  
   
   {{TAGBL|LORBIT}} = 11  # lm and site decomposed DOS inside PAW spheres
   {{TAGBL|LORBIT}} = 11  # lm and site decomposed DOS inside PAW spheres



Revision as of 11:57, 12 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

KPOINTS

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

Download

Ni100clean_LDOS.tgz


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