Vibrational frequencies of CO on Ni 111 surface
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 dynamic: NSW=100 IBRION = 5 NFREE = 2
- 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 F F F
0.3333333300000021 0.6666666699999979 0.4445422014835692 F F F
0.3333333300000021 0.6666666699999979 0.5402025044116211 F F T
0.3333333300000021 0.6666666699999979 0.6031536532245922 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 0.5402025044116211 F F T 0.3333333300000021 0.6666666699999979 0.6031536532245922 F F T
to
0.3333333300000021 0.6666666699999979 0.5402025044116211 T T T 0.3333333300000021 0.6666666699999979 0.6031536532245922 T T T
Also test whether you need to decrease EDIFF to 1E-8.
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