question about frequency analysis
J. Ye
jingyu... at gmail.com
Mon Dec 5 06:27:13 CET 2016
Hi all,
I perform the frequency analysis for a periodic system. The results is a
little confused. I studied the similar post "Question regarding frequency
analysis" https://groups.google.com/forum/#!searchin/cp2k/frequency$20analysis%7Csort:relevance/cp2k/_qNDNr2kfLM/iek1RiyIiQEJ.
Still have some questions.
1. When the frequency analysis performed for periodic system, the total
frequencies should have 3*N vibrational modes. Is it correct? However, if
the the frequency analysis performed for nonperiodic system, the total
frequencies should have 3*N-5/6 vibrational modes.
3. As shown in the following out put, I got 3*N vibrational modes for a
periodic system. How can I obtain rotational and translation modes?
2. What does the Cartesian Low frequencies mean ? What does the Internal
Low frequencies mean? The value after VIB| Cartesian Low frequencies (VIB|
Internal Low frequencies) are the frequency modes?
VIB| Cartesian Low frequencies --- -9.8246 -0.68344 0.98510E-01
0.43250
VIB| Cartesian Low frequencies --- 0.51202 0.92096 1.5399
1.5930
VIB| Cartesian Low frequencies --- 1.8437
VIB| Frequencies after removal of the rotations and translations
VIB| Internal Low frequencies --- -9.8246 -0.68344 0.98510E-01
0.43250
VIB| Internal Low frequencies --- 0.51202 0.92096 1.5399
1.5930
VIB| Internal Low frequencies --- 1.8437 2.0758 2.4938
2.6238
VIB| Internal Low frequencies --- 3.0811 3.2091 3.3295
3.5402
VIB| Internal Low frequencies --- 3.6433 3.7291 3.7916
3.9352
VIB| Internal Low frequencies --- 4.2306 4.2991 4.5355
4.6211
VIB| Internal Low frequencies --- 4.8689 5.0728 5.1608
5.2115
VIB| Internal Low frequencies --- 5.4020 5.8929 5.9643
6.2709
VIB| Internal Low frequencies --- 6.3279 6.4078 6.6109
6.7104
VIB| Internal Low frequencies --- 6.9572 7.1510 7.1845
7.2941
VIB| Internal Low frequencies --- 7.6242 7.7280 8.1031
8.1828
VIB| Internal Low frequencies --- 8.3587 8.4853 8.5509
8.7804
VIB| Internal Low frequencies --- 9.1584 9.2818 9.3660
9.8406
VIB| Internal Low frequencies --- 9.9807 10.132 10.210
10.646
VIB| Internal Low frequencies --- 10.811 11.460 12.629
13.013
VIB| Internal Low frequencies --- 13.469 13.722 14.292
14.923
VIB| Internal Low frequencies --- 15.063 15.481 15.892
16.260
VIB| Internal Low frequencies --- 16.588 16.974 18.016
19.170
VIB| Internal Low frequencies --- 21.897 26.041 28.454
31.464
VIB| Internal Low frequencies --- 34.005 42.924 45.472
53.549
VIB| Internal Low frequencies --- 101.18 194.93 195.81
204.28
VIB| Internal Low frequencies --- 207.15 218.61 261.42
264.75
VIB| Internal Low frequencies --- 279.02 279.99 282.28
284.04
VIB| Internal Low frequencies --- 285.41 289.51 292.10
295.79
VIB| NORMAL MODES - CARTESIAN DISPLACEMENTS
VIB|
VIB| 1 2 3
VIB|Frequency (cm^-1) -687.927247 -181.440430
68.885130
VIB|Intensities 0.000000 0.000000
0.000000
VIB|Red.Masses (a.u.) 1.294491 5.311482
2.499368
VIB|Frc consts (a.u.) -0.000742 -0.000015
0.000000
ATOM EL X Y Z X Y Z X Y
Z
...............................
Thanks very much!
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