Ni 111 surface relaxation: Difference between revisions

Revision as of 11:01, 15 March 2017

Description: relax the first two layers of a Ni (111) surface.

INCAR

general:
  ISTART = 0
  ICHARG = 2
  SYSTEM = clean (111) surface
  ENMAX = 270
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Fast
  EDIFF = 1E-6
    
dynamic:
  NSW = 100
  POTIM = 0.8
  IBRION = 1

KPOINTS

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

POSCAR

 fcc (111) surface
  3.53
   .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
   .000000    .000000  5.1961524
    5
selective dynamics
direct
   .00000000   .00000000   .00000000  F  F  F
   .33333333   .66666667   .11111111  F  F  F
   .66666667   .33333333   .22222222  F  F  F
   .00000000   .00000000   .33333333  T  T  T
   .33333333   .66666667   .44444444  T  T  T

Download

Ni111clean_rel.tgz

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-<pre>
   general:
-    ISTART = 0
+    {{TAGBL|ISTART}} = 0
-    ICHARG = 2
+    {{TAGBL|ICHARG}} = 2
-    SYSTEM = clean (111) surface
+    {{TAGBL|SYSTEM}} = clean (111) surface
-    ENMAX  = 270
+    {{TAGBL|ENMAX}} = 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
   dynamic:
-    NSW=100
+    {{TAGBL|NSW}} = 100
-    POTIM = 0.8
+    {{TAGBL|POTIM}} = 0.8
-    IBRION = 1
+    {{TAGBL|IBRION}} = 1
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 44: / Line 42: @@
     .33333333   .66666667   .44444444  T  T  T
 </pre>
-== Used INCAR Tags ==
-{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ENMAX}}, {{TAG|IBRION}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|NSW}}, {{TAG|POTIM}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}}
 == Download ==