Partial DOS of CO on Ni 111 surface: Difference between revisions

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----
----
*{{TAG|INCAR}}
*{{TAG|INCAR}}
<pre>
  general:
  general:
   ENMAX = 400
   {{TAGBL|ENMAX}} = 400
   SYSTEM = CO adsorption on Ni(111)
   {{TAGBL|SYSTEM}} = CO adsorption on Ni(111)
   ISMEAR = -5
   {{TAGBL|ISMEAR}} = -5
   ALGO= Fast
   {{TAGBL|ALGO}} = Fast
 
   
  LDOS:
  LDOS:
   LORBIT = 11
   {{TAGBL|LORBIT}} = 11
 
   
  workfunction:
  workfunction:
   IDIPOL=3
   {{TAGBL|IDIPOL}} = 3
   LDIPOL= .TRUE.
   {{TAGBL|LDIPOL}} = .TRUE.
   LVHAR = .TRUE.
   {{TAGBL|LVHAR}} = .TRUE.
#  LVTOT = .TRUE.
{{TAGBL|LVTOT}} = .TRUE.
</pre>


*{{TAG|KPOINTS}}
*{{TAG|KPOINTS}}
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   0.00000000E+00  0.00000000E+00  0.00000000E+00
   0.00000000E+00  0.00000000E+00  0.00000000E+00
</pre>
</pre>
== Used INCAR Tags ==
{{TAG|ALGO}}, {{TAG|ENMAX}}, {{TAG|IDIPOL}}, {{TAG|ISMEAR}}, {{TAG|LDIPOL}}, {{TAG|LORBIT}}, {{TAG|LVHAR}}, {{TAG|LVTOT}}, {{TAG|SYSTEM}}


== Download ==
== Download ==

Revision as of 11:19, 15 March 2017

Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top.


general:
  ENMAX = 400
  SYSTEM = CO adsorption on Ni(111)
  ISMEAR = -5
  ALGO = Fast
    
LDOS:
  LORBIT = 11
    
workfunction:
  IDIPOL = 3
  LDIPOL = .TRUE.
  LVHAR = .TRUE.
#  LVTOT = .TRUE.
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
Ni - (111) + CO ontop
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999998
   5   1   1
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  0.3330391292438326   T   T   T
  0.3333333300000021  0.6666666699999979  0.4445422014835692   T   T   T
  0.3333333300000021  0.6666666699999979  0.5402025044116211   T   T   T
  0.3333333300000021  0.6666666699999979  0.6031536532245922   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
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

Download

COonNi111_LDOS.tgz


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