[CP2K-user] Multiple imaginary frequencies in vibrational analysis
Jacob Jensen
neutr... at gmail.com
Tue Mar 3 09:37:25 UTC 2020
Dear All,
I'm doing vibrational analysis in order to validate some of the saddle
points achieved from the NEB calculations. I have a system consist of
impinging molecules on the metal surface, so for doing vib. analysis, I
have fixed all the metal slab's atoms and only tried to do the calculation
for the molecules adsorbed on the surface (I don't know how valid this is!
Any thoughts?).
The problem is, even though the keyword FULLY_PERIODIC is set to False by
default for removing the rotational frequencies, I still get three
imaginary frequencies which I have no clue where they are coming from. Do
you have any idea about the source of these "extra" imaginary frequencies?
Or in another words, what is your best suggested strategy to get a single
imaginary frequency for the validation of the results coming from NEB
calculations?
I have attached my input, (a part of output) and the coordinate file of the
TS. Your advice or suggestion would be much appreciated.
Kind regards,
Jacob
VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS
VIB|
VIB| 1 2 3
VIB|Frequency (cm^-1) -627.437013 -370.258287
-12.385518
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 2.780368 1.414776
3.913531
VIB|Frc consts (a.u.) -0.001103 -0.000068
-0.000000
ATOM EL X Y Z X Y Z X Y
Z
65 N 0.07 0.13 -0.15 0.14 -0.05 0.07 -0.13 0.37
0.13
66 C -0.03 -0.24 0.22 -0.01 0.07 -0.05 0.01 0.24
-0.02
67 H -0.41 0.72 -0.16 -0.95 0.05 -0.03 -0.17 0.34
-0.06
68 H 0.15 0.17 -0.15 0.14 -0.11 0.09 0.38 0.52
0.28
69 H -0.04 -0.19 -0.17 0.14 -0.05 0.03 -0.22 -0.16
-0.25
VIB| 4 5 6
VIB|Frequency (cm^-1) 94.311628 142.307646
224.156404
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 4.349457 2.189311
1.433603
VIB|Frc consts (a.u.) 0.000001 0.000002
0.000009
ATOM EL X Y Z X Y Z X Y
Z
65 N 0.14 0.08 -0.38 0.23 0.12 0.14 0.13 -0.02
-0.02
66 C 0.02 0.31 -0.08 0.03 -0.06 0.02 0.13 0.02
-0.01
67 H 0.10 0.18 -0.03 0.44 0.06 -0.02 0.37 -0.09
0.03
68 H -0.31 -0.15 -0.47 -0.12 0.20 -0.02 0.61 -0.02
0.17
69 H 0.22 0.53 -0.10 0.32 0.59 0.45 0.09 -0.45
-0.45
VIB| 7 8 9
VIB|Frequency (cm^-1) 421.227384 449.047513
749.374099
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 3.868163 5.072223
1.257520
VIB|Frc consts (a.u.) 0.000312 0.000528
0.001015
ATOM EL X Y Z X Y Z X Y
Z
65 N 0.06 -0.05 0.04 -0.02 -0.10 0.08 -0.08 -0.09
0.01
66 C -0.45 0.12 0.17 0.24 0.25 0.48 0.07 -0.01
0.01
67 H 0.39 -0.02 0.22 -0.02 0.15 0.52 -0.08 0.27
-0.11
68 H 0.41 -0.21 0.24 -0.35 -0.30 0.03 0.37 0.25
0.08
69 H 0.24 0.14 -0.44 -0.08 -0.08 0.34 0.27 0.72
-0.31
VIB| 10 11 12
VIB|Frequency (cm^-1) 854.933502 940.779054
1487.032716
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 1.261018 1.071511
1.088996
VIB|Frc consts (a.u.) 0.001725 0.002149
0.013633
ATOM EL X Y Z X Y Z X Y
Z
65 N -0.02 0.11 -0.01 -0.01 -0.01 0.05 0.03 -0.02
0.07
66 C 0.04 -0.07 0.03 0.01 0.01 -0.05 0.00 0.00
0.00
67 H -0.18 -0.49 0.23 0.18 0.63 -0.30 -0.01 -0.00
-0.00
68 H -0.10 -0.57 0.23 -0.21 -0.61 0.20 -0.55 0.29
-0.36
69 H 0.12 0.31 -0.39 0.01 -0.05 -0.12 0.12 -0.11
-0.67
VIB| 13 14 15
VIB|Frequency (cm^-1) 3078.134845 3178.790354
3420.829077
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 1.083814 1.061101
1.079557
VIB|Frc consts (a.u.) 0.249102 0.277381
0.378480
ATOM EL X Y Z X Y Z X Y
Z
65 N -0.00 -0.00 -0.00 0.01 -0.02 -0.06 -0.07 0.03
0.00
66 C -0.00 -0.03 -0.08 -0.00 -0.00 0.00 0.00 -0.00
0.00
67 H 0.01 0.38 0.92 0.00 -0.00 -0.02 -0.00 -0.00
-0.01
68 H -0.00 0.02 0.01 -0.39 0.35 0.82 0.05 -0.07
-0.19
69 H 0.02 -0.01 0.00 0.21 -0.09 0.00 0.91 -0.30
0.18
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