[Pw_forum] Why acoustic sum rule correction affcted my optical mode a lot?
liyincumt at gmail.com
liyincumt at gmail.com
Tue Nov 10 11:06:34 CET 2015
Dear Prof. Giannozzi,
Thanks a lot for your kind suggestion!
I employed ASR='simple'. And this time, the optical modes in higher frequency region have been influenced very much( only 1 cm-1 shift) .
However, the negative acoustic mode frequencies cannot been removed as you can see from the below list. My tr2_ph was set to 1.0d-14.
...Force constants read
...epsilon and Z* read
A direction for q was not specified:TO-LO splitting will be absent
Max |d(i,j)-d*(j,i)| = 0.002628
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 3.6554%
Polarizability (A^3 units)
multiply by 0.680132 for Clausius-Mossotti correction
34.181426 0.000000 -1.876569
0.000000 27.018194 0.000000
-1.876568 0.000000 36.907993
IR activities are in (D/A)^2/amu units
# mode [cm-1] [THz] IR
1 -5.45 -0.1633 0.0006
2 -4.67 -0.1401 0.0000
3 -2.94 -0.0881 0.0002
4 48.57 1.4560 0.0403
5 59.33 1.7788 0.0152
6 75.07 2.2506 0.0802
7 91.31 2.7374 0.2751
8 91.46 2.7420 0.0917
9 98.37 2.9490 0.2642
10 106.26 3.1857 0.0016
11 110.17 3.3028 0.3602
12 116.89 3.5044 0.5202
13 133.77 4.0102 0.0013
14 136.99 4.1070 0.1993
15 139.59 4.1849 0.4696
16 157.68 4.7271 0.0348
17 172.37 5.1675 0.6419
18 182.81 5.4806 0.3532
19 195.73 5.8679 2.7203
20 202.76 6.0785 3.3707
21 282.24 8.4615 0.0725
22 285.74 8.5662 0.1598
23 359.68 10.7829 0.2022
24 367.58 11.0197 4.4762
25 379.21 11.3686 1.0528
26 404.77 12.1347 10.1193
27 441.16 13.2255 3.6630
28 465.71 13.9616 1.0259
29 530.41 15.9014 0.6651
30 536.00 16.0687 1.0390
31 545.84 16.3638 1.7850
32 547.02 16.3992 0.0409
33 579.63 17.3769 1.2067
34 580.96 17.4166 0.0013
35 641.03 19.2176 2.3512
36 648.57 19.4438 0.0441
37 724.75 21.7275 0.1778
38 732.58 21.9623 1.6646
39 759.57 22.7713 0.2426
40 765.02 22.9346 0.0606
41 854.13 25.6062 0.0000
42 861.17 25.8171 0.3019
43 873.63 26.1908 2.3784
44 875.49 26.2467 0.0253
45 919.93 27.5788 0.1569
46 921.77 27.6339 0.4317
47 987.35 29.6000 0.0456
48 987.99 29.6191 1.1894
49 1058.71 31.7392 0.5292
50 1060.62 31.7966 0.6970
51 1115.63 33.4458 3.6048
52 1118.66 33.5365 0.2376
53 1135.00 34.0265 4.4102
54 1137.37 34.0975 0.3565
55 1144.16 34.3009 0.7117
56 1154.37 34.6072 7.1941
57 1228.10 36.8176 0.0003
58 1228.74 36.8366 1.0804
59 1258.41 37.7261 2.9506
60 1259.43 37.7568 5.5220
61 1276.97 38.2827 2.8939
62 1284.57 38.5104 48.0623
63 1316.40 39.4647 0.6949
64 1319.68 39.5630 0.5380
65 1337.09 40.0849 0.6001
66 1338.95 40.1408 5.7373
67 1373.65 41.1810 0.1106
68 1384.38 41.5028 5.0266
69 1400.68 41.9913 0.4379
70 1403.75 42.0832 0.7965
71 1459.34 43.7499 0.5606
72 1462.34 43.8399 0.0453
73 1512.32 45.3381 67.7142
74 1517.33 45.4884 1.4298
75 1549.40 46.4498 2.1905
76 1579.87 47.3632 15.0711
77 1610.11 48.2700 3.7853
78 1618.13 48.5104 5.1721
79 1640.30 49.1750 9.7533
80 1640.45 49.1794 0.9190
81 1650.09 49.4686 2.4620
82 1659.53 49.7514 8.3124
83 2329.66 69.8415 199.5885
84 2349.64 70.4405 3.1465
85 2948.65 88.3983 111.0076
86 2956.86 88.6445 26.6922
87 2969.92 89.0359 29.3090
88 2995.96 89.8165 3.5696
89 2996.76 89.8405 0.5180
90 2997.34 89.8580 0.0191
91 3052.41 91.5090 0.0727
92 3052.75 91.5192 1.2179
93 3069.72 92.0280 0.3433
94 3069.95 92.0348 0.2614
95 3120.65 93.5549 6.3798
96 3133.23 93.9317 42.1736
Dr. Yin Li
Department of Biophysics,Medical School, University of Pecs,
No.12 Szigeti Street, Pecs, H-7624, HUNGARY
Phone: +36-72-535271/36271
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