Ni 100 surface DOS: Difference between revisions

Revision as of 10:58, 15 March 2017

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

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

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

Download

Ni100clean_LDOS.tgz

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-<pre>
   general:
-    SYSTEM = clean (100) Ni surface
+    {{TAGBL|SYSTEM}} = clean (100) Ni surface
-    ENMAX = 270
+    {{TAGBL|ENMAX}} = 270
-    ISMEAR =   -5
+    {{TAGBL|ISMEAR}} =   -5
-    ALGO= Normal
+    {{TAGBL|ALGO}} = Normal
   spin:
-    ISPIN=2
+    {{TAGBL|ISPIN}} = 2
-    MAGMOM = 5*1
+    {{TAGBL|MAGMOM}} = 5*1
-    LORBIT = 11  # lm and site decomposed DOS inside PAW spheres
+    {{TAGBL|LORBIT}} = 11  # lm and site decomposed DOS inside PAW spheres
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 49: / Line 47: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>
-== Used INCAR Tags ==
-{{TAG|ALGO}}, {{TAG|ENMAX}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SYSTEM}}
 == Download ==