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Difference between revisions of "CO on Ni 111 surface"

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Line 3: Line 3:
 
----
 
----
 
*{{TAG|INCAR}}
 
*{{TAG|INCAR}}
<pre>
 
  ISTART = 0
 
  ICHARG = 2
 
  
 +
  {{TAGBL|ISTART}} = 0
 +
  {{TAGBL|ICHARG}} = 2
 +
     
 
  general:
 
  general:
   SYSTEM = CO adsorption on Ni(111)
+
   {{TAGBL|SYSTEM}} = CO adsorption on Ni(111)
   ENMAX  = 400
+
   {{TAGBL|ENMAX}} = 400
   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:
 +
  {{TAGBL|NSW}}=100
 +
  {{TAGBL|POTIM}} = 0.2
 +
  {{TAGBL|IBRION}} = 1
  
dynamic:
 
  NSW=100
 
  POTIM = 0.2
 
  IBRION = 1
 
</pre>
 
  
 
*{{TAG|KPOINTS}}
 
*{{TAG|KPOINTS}}

Revision as of 14:04, 14 March 2017

Description: adsorb a CO molecule at the top site of a Ni (111) surface.


  ISTART = 0
  ICHARG = 2
     
general:
  SYSTEM = CO adsorption on Ni(111)
  ENMAX  = 400
  ISMEAR =    2  ; SIGMA = 0.2
  ALGO= Fast
  EDIFF = 1E-6
    
dynamic:
  NSW=100
  POTIM = 0.2
  IBRION = 1


K-Points
0
Monkhorst-Pack
9 9 1
0 0 0
Ni - (111) + CO on-top
  3.53
   .70710678  .0000000  .000000
 -0.35355339 0.6123724  .000000
   .000000    .000000  5.1961524
    5 1 1
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
   .33333333   .66666667   .54029062  T  T  T
   .33333333   .66666667   .60298866  T  T  T

Used INCAR Tags

ALGO, EDIFF, ENCUT, ENMAX, IBRION, ICHARG, ISMEAR, ISTART, NSW, POTIM, SIGMA, SYSTEM

Download

COonNi111_rel.tgz


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