Ni 100 surface relaxation: Difference between revisions

Revision as of 10:59, 15 March 2017

Description: relax the first two layers of a Ni (100) surface.

INCAR

  ISTART = 0; ICHARG = 2
    
general:
  SYSTEM = clean Ni(100) surface
  ENCUT = 270 
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Fast
  EDIFF = 1E-6
    
spin:
  ISPIN=2
  MAGMOM = 5*1
    
dynamic:
  NSW = 100
  POTIM = 0.8
  IBRION = 1

KPOINTS

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

POSCAR

fcc (100) surface
 3.53
   .50000   .50000   .00000
  -.50000   .50000   .00000
   .00000   .00000  5.00000
  5
Selective Dynamics
Kartesisch
   .00000   .00000   .00000 F F F
   .00000   .50000   .50000 F F F
   .00000   .00000  1.00000 F F F
   .00000   .50000  1.50000 T T T
   .00000   .00000  2.00000 T T T

Download

Ni100clean_rel.tgz

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-<pre>
+    {{TAGBL|ISTART}} = 0; {{TAGBL|ICHARG}} = 2
-    ISTART = 0; ICHARG = 2
   general:
-    SYSTEM = clean Ni(100) surface
+    {{TAGBL|SYSTEM}} = clean Ni(100) surface
-    ENCUT  = 270
+    {{TAGBL|ENCUT}} = 270
-    ISMEAR =    2  ; SIGMA = 0.2
+    {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2
-    ALGO= Fast
+    {{TAGBL|ALGO}} = Fast
-    EDIFF = 1E-6
+    {{TAGBL|EDIFF}} = 1E-6
   spin:
-    ISPIN=2
+    {{TAGBL|ISPIN}}=2
-    MAGMOM = 5*1
+    {{TAGBL|MAGMOM}} = 5*1
   dynamic:
-    NSW   = 100
+    {{TAGBL|NSW}} = 100
-    POTIM = 0.8
+    {{TAGBL|POTIM}} = 0.8
-    IBRION = 1
+    {{TAGBL|IBRION}} = 1
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 48: / Line 46: @@
     .00000   .00000  2.00000 T T T
 </pre>
-== Used INCAR Tags ==
-{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|IBRION}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISPIN}}, {{TAG|ISTART}}, {{TAG|MAGMOM}}, {{TAG|NSW}}, {{TAG|POTIM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==