Ni 100 surface DOS: Difference between revisions

Revision as of 10:47, 6 June 2012

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

INCAR

 general:
   SYSTEM = clean (100) Ni surface
   ISMEAR =   -5
   ALGO= Normal 

 spin:
   ISPIN=2
   MAGMOM = 5*1

   LORBIT = 10  # s,p and d DOS inside PAW spheres

KPOINTS

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

POSCAR

 fcc (100) surface
   3.55000000000000     
     0.5000000000000000    0.5000000000000000    0.0000000000000000
    -0.5000000000000000    0.5000000000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.0000000000000000
   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  0.3017001896389905   T   T   T
  0.0000000000000000  0.0000000000000000  0.3969957263425581   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

Download

3_2_Ni100clean_LDOS.tgz

To the list of examples or to the main page

@@ Line 7: / Line 7: @@
     SYSTEM = clean (100) Ni surface
     ISMEAR =   -5
-    ALGO=V
+    ALGO= Normal
   spin:
@@ Line 13: / Line 13: @@
     MAGMOM = 5*1
-    NPAR  = 1
+    LORBIT = 10  # s,p and d DOS inside PAW spheres
-   RWIGS = 1.4
- for consistence with parallel run:
-    NGX =    10 NGY =   10 NGZ =   72
-    NGXF=    18 NGYF=   18 NGZF=  140
 </pre>