Vibrational frequencies of CO on Ni 111 surface: Difference between revisions

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*POSCAR
*POSCAR
<pre>
<pre>
Ni - (111) + CO ontop
Ni - (111) + CO on-top                 
   3.53000000000000     
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
     0.7071067800000000    0.0000000000000000    0.0000000000000000
     -0.3535533900000000    0.6123724000000000    0.0000000000000000
     -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999998
     0.0000000000000000    0.0000000000000000    5.1961523999999999
   5   1   1
   Ni  C    O
    5     1     1
Selective dynamics
Selective dynamics
Direct
Direct
Line 41: Line 42:
   0.3333333300000021  0.6666666699999979  0.1111111100000031  F  F  F
   0.3333333300000021  0.6666666699999979  0.1111111100000031  F  F  F
   0.6666666699999979  0.3333333300000021  0.2222222199999990  F  F  F
   0.6666666699999979  0.3333333300000021  0.2222222199999990  F  F  F
  0.0000000000000000  0.0000000000000000  0.3330391292438326   F  F  F
-0.0000000000000000  0.0000000000000000  0.3326227833039623   F  F  F
   0.3333333300000021  0.6666666699999979  0.4445422014835692   F  F  F
   0.3333333300000021  0.6666666699999979  0.4445699380869117   F  F  F
   0.3333333300000021  0.6666666699999979  0.5402025044116211   F  F  T
   0.3333333300000021  0.6666666699999979  0.5403264650180125   F  F  T
   0.3333333300000021  0.6666666699999979  0.6031536532245922   F  F  T
   0.3333333300000021  0.6666666699999979  0.6032949698060487   F  F  T
   
   
   0.00000000E+00  0.00000000E+00  0.00000000E+00
   0.00000000E+00  0.00000000E+00  0.00000000E+00
Line 60: Line 61:
i.e,
i.e,


   0.3333333300000021  0.6666666699999979  0.5402025044116211   F  F  T
   0.3333333300000021  0.6666666699999979  0.5403264650180125   F  F  T
   0.3333333300000021  0.6666666699999979  0.6031536532245922   F  F  T
   0.3333333300000021  0.6666666699999979  0.6032949698060487   F  F  T


to
to


   0.3333333300000021  0.6666666699999979  0.5402025044116211   T  T  T
   0.3333333300000021  0.6666666699999979  0.5403264650180125   T  T  T
   0.3333333300000021  0.6666666699999979  0.6031536532245922   T  T  T
   0.3333333300000021  0.6666666699999979  0.6032949698060487   T  T  T
 


Also test whether you need to decrease {{TAG|EDIFF}} to 1E-8.
Also test whether you need to decrease {{TAG|EDIFF}} to 1E-8.

Revision as of 15:37, 31 October 2016

Description: compute the vibrational frequencies of CO@Ni(111) (on top).

  • INCAR
  SYSTEM= CO on Ni111 - frequencies

 general:
   ENMAX  = 400
   ISMEAR =    2  ; SIGMA = 0.2
   ALGO   = Fast
   EDIFF  = 1E-6
   MAXMIX = 60  # reuse the mixer between ionic steps, saves time

 dynamic:
   NSW=100
   IBRION = 5
   NFREE  = 2
  • KPOINTS
k-points
0
Monkhorst-Pack
9 9 1
0 0 0
  • POSCAR
Ni - (111) + CO on-top                  
   3.53000000000000     
     0.7071067800000000    0.0000000000000000    0.0000000000000000
    -0.3535533900000000    0.6123724000000000    0.0000000000000000
     0.0000000000000000    0.0000000000000000    5.1961523999999999
   Ni   C    O 
     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  0.3326227833039623   F   F   F
  0.3333333300000021  0.6666666699999979  0.4445699380869117   F   F   F
  0.3333333300000021  0.6666666699999979  0.5403264650180125   F   F   T
  0.3333333300000021  0.6666666699999979  0.6032949698060487   F   F   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

Try to change the selective dynamics tag such that displacements in x and y direction are allowed as well for CO (note that the selective dynamics flags always refer to cartesian coordinates), i.e, 

 0.3333333300000021  0.6666666699999979  0.5403264650180125   F   F   T
 0.3333333300000021  0.6666666699999979  0.6032949698060487   F   F   T

to 

 0.3333333300000021  0.6666666699999979  0.5403264650180125   T   T   T
 0.3333333300000021  0.6666666699999979  0.6032949698060487   T   T   T

Also test whether you need to decrease EDIFF to 1E-8.

Download

COonNi111_freq.tgz

To the list of examples or to the main page

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