Ni 111 surface relaxation: Difference between revisions

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----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
<pre>
  general:
  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:
  dynamic:
   NSW=100
   {{TAGBL|NSW}} = 100
   POTIM = 0.8
   {{TAGBL|POTIM}} = 0.8
   IBRION = 1
   {{TAGBL|IBRION}} = 1
</pre>


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
Line 44: Line 42:
   .33333333  .66666667  .44444444  T  T  T
   .33333333  .66666667  .44444444  T  T  T
</pre>
</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 ==
== Download ==

Revision as of 11:01, 15 March 2017

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


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


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