Requests for technical support from the VASP group should be posted in the VASP-forum.

Partial DOS of CO on Ni 111 surface

From Vaspwiki
Revision as of 11:12, 5 June 2012 by Mmars (talk | contribs) (Created page with 'Description: compute the work function and partial DOS of a CO@Ni (111) surface, adsorbed on top. ---- *INCAR <pre> general: ENMAX = 400 SYSTEM = CO adsorption on Ni(111) …')
(diff) ← Older revision | Latest revision (diff) | Newer revision → (diff)
Jump to navigationJump to search

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


  • INCAR
 general:
   ENMAX = 400
   SYSTEM = CO adsorption on Ni(111)
   ISMEAR = -5
   ALGO=V

 LDOS:
   LORBIT = 1 ; NPAR  = 1
   RWIGS = 1.40 1.29  1.11

 workfunction:
   IDIPOL=3
   LDIPOL= .TRUE.
   LVHAR = .TRUE.
#  LVTOT = .TRUE.
  • KPOINTS
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
  • POSCAR
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

3_7_COonNi111_LDOS.tgz


To the list of examples or to the main page