Ni 111 surface high precision: Difference between revisions

Revision as of 11:00, 15 March 2017

Description: compute the work function of a Ni (111) surface.

INCAR

 ENMAX = 400
    
general:
  SYSTEM = clean nickel (111) surface
  ISTART = 0
  ICHARG = 2
  ISMEAR = 2 ; SIGMA = 0.2
  ALGO = Fast
  EDIFF = 1E-6
    
special:
  LVHAR = .TRUE.
#  LVTOT = .TRUE.

KPOINTS

K-Points
0
Monkhorst-Pack
9 9 1
0 0 0

POSCAR

 fcc (111) surface                      
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999999
   Ni
     5
Selective dynamics
Direct
  0.0000000000000000  0.0000000000000000  0.0000000000000000   F   F   F
  0.3333333300000021  0.6666666699999979  0.1111111100000031   F   F   F
  0.6666666699999979  0.3333333300000021  0.2222222199999990   F   F   F
 -0.0000000000000000 -0.0000000000000000  0.3320935940210170   T   T   T
  0.3333333300000021  0.6666666699999979  0.4413539967541983   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

Ni111clean_400eV.tgz

To the list of examples or to the main page

@@ Line 3: / Line 3: @@
 ----
 *{{TAG|INCAR}}
-<pre>
+   {{TAGBL|ENMAX}} = 400
-   ENMAX = 400
   general:
-    SYSTEM = clean nickel (111) surface
+    {{TAGBL|SYSTEM}} = clean nickel (111) surface
-    ISTART = 0
+    {{TAGBL|ISTART}} = 0
-    ICHARG = 2
+    {{TAGBL|ICHARG}} = 2
-    ISMEAR =    2  ; SIGMA = 0.2
+    {{TAGBL|ISMEAR}} = 2 ; {{TAGBL|SIGMA}} = 0.2
-    ALGO= Fast
+    {{TAGBL|ALGO}} = Fast
-    EDIFF = 1E-6
+    {{TAGBL|EDIFF}} = 1E-6
   special:
-    LVHAR = .TRUE.
+    {{TAGBL|LVHAR}} = .TRUE.
-#  LVTOT = .TRUE.
+ #  {{TAGBL|LVTOT}} = .TRUE.
-</pre>
 *{{TAG|KPOINTS}}
@@ Line 51: / Line 49: @@
 .00000000E+00  0.00000000E+00  0.00000000E+00
 </pre>
-== Used INCAR Tags ==
-{{TAG|ALGO}}, {{TAG|EDIFF}}, {{TAG|ENCUT}}, {{TAG|ENMAX}}, {{TAG|ICHARG}}, {{TAG|ISMEAR}}, {{TAG|ISTART}}, {{TAG|LVHAR}}, {{TAG|LVTOT}}, {{TAG|SIGMA}}, {{TAG|SYSTEM}},
 == Download ==