Ni 100 surface bandstructure: Difference between revisions

Revision as of 10:57, 15 March 2017

Description: the bandstructure of a Ni (100) surface.

INCAR

  ICHARG = 11
general:
  SYSTEM = clean (100) nickel surface
  ENMAX  = 270
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Normal
    
spin:
  ISPIN = 2
  MAGMOM = 5*1
    
  LORBIT = 11

KPOINTS

kpoints for band-structure G-X-M-G
  13
reziprok
   .00000   .00000   .00000    1
   .12500   .00000   .00000    1
   .25000   .00000   .00000    1
   .37500   .00000   .00000    1
   .50000   .00000   .00000    1

   .50000   .12500   .00000    1
   .50000   .25000   .00000    1
   .50000   .37500   .00000    1
   .50000   .50000   .00000    1

   .37500   .37500   .00000    1
   .25000   .25000   .00000    1
   .12500   .12500   .00000    1
   .00000   .00000   .00000    1

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_band.tgz

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-<pre>
-    ICHARG = 11
+    {{TAGBL|ICHARG}} = 11
   general:
-    SYSTEM = clean (100) nickel surface
+    {{TAGBL|SYSTEM}} = clean (100) nickel surface
-    ENMAX  = 270
+    {{TAGBL|ENMAX}}  = 270
-    ISMEAR =   2 ; SIGMA = 0.2
+    {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2
-    ALGO= Normal
+    {{TAGBL|ALGO}} = Normal
   spin:
-    ISPIN=2
+    {{TAGBL|ISPIN}} = 2
-    MAGMOM = 5*1
+    {{TAGBL|MAGMOM}} = 5*1
-    LORBIT = 11
+    {{TAGBL|LORBIT}} = 11
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 63: / Line 62: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>
-== Used INCAR Tags ==
-{{TAG|ALGO}}, {{TAG|ENMAX}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|LORBIT}}, {{TAG|MAGMOM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==