[Pw_forum] Why acoustic sum rule correction affcted my optical mode a lot?
liyincumt at gmail.com
liyincumt at gmail.com
Mon Nov 9 20:29:32 CET 2015
Dear QE community,
As I read from previous messages in our pw_forum, the optical modes should not be affected by the acoustic sum rule correction. However, in my case, the low-frequency optical modes are affected a lot by the acoustic sum rule correction. Even high frequency optical modes are affected by the acoustic sum rule correction to some extent. Does it mean that I am using a wrong ASR. My current ASR is 'zero-dim'. My cystal is amino acid.
Here is the result from ph.x.
Diagonalizing the dynamical matrix
q = ( 0.000000000 0.000000000 0.000000000 )
**************************************************************************
freq ( 1) = -0.812856 [THz] = -27.113963 [cm-1]
freq ( 2) = -0.538086 [THz] = -17.948612 [cm-1]
freq ( 3) = -0.227735 [THz] = -7.596427 [cm-1]
freq ( 4) = 0.640378 [THz] = 21.360706 [cm-1]
freq ( 5) = 1.979455 [THz] = 66.027513 [cm-1]
freq ( 6) = 2.041621 [THz] = 68.101156 [cm-1]
freq ( 7) = 2.599366 [THz] = 86.705518 [cm-1]
freq ( 8) = 2.632927 [THz] = 87.824978 [cm-1]
freq ( 9) = 3.019714 [THz] = 100.726827 [cm-1]
freq ( 10) = 3.187632 [THz] = 106.327968 [cm-1]
freq ( 11) = 3.413368 [THz] = 113.857686 [cm-1]
freq ( 12) = 3.417423 [THz] = 113.992963 [cm-1]
freq ( 13) = 3.882546 [THz] = 129.507810 [cm-1]
freq ( 14) = 4.054768 [THz] = 135.252486 [cm-1]
freq ( 15) = 4.209716 [THz] = 140.421020 [cm-1]
freq ( 16) = 4.702048 [THz] = 156.843444 [cm-1]
freq ( 17) = 5.218183 [THz] = 174.059846 [cm-1]
freq ( 18) = 5.495108 [THz] = 183.297081 [cm-1]
freq ( 19) = 5.940957 [THz] = 198.168992 [cm-1]
freq ( 20) = 6.124223 [THz] = 204.282100 [cm-1]
freq ( 21) = 8.443565 [THz] = 281.647020 [cm-1]
freq ( 22) = 8.534850 [THz] = 284.691968 [cm-1]
freq ( 23) = 10.784258 [THz] = 359.724137 [cm-1]
freq ( 24) = 10.997262 [THz] = 366.829174 [cm-1]
freq ( 25) = 11.310082 [THz] = 377.263717 [cm-1]
freq ( 26) = 12.094683 [THz] = 403.435188 [cm-1]
freq ( 27) = 13.196833 [THz] = 440.198963 [cm-1]
freq ( 28) = 13.927535 [THz] = 464.572573 [cm-1]
freq ( 29) = 15.898519 [THz] = 530.317499 [cm-1]
freq ( 30) = 16.042392 [THz] = 535.116595 [cm-1]
freq ( 31) = 16.348510 [THz] = 545.327597 [cm-1]
freq ( 32) = 16.370800 [THz] = 546.071114 [cm-1]
freq ( 33) = 17.378703 [THz] = 579.691123 [cm-1]
freq ( 34) = 17.418918 [THz] = 581.032556 [cm-1]
freq ( 35) = 19.223006 [THz] = 641.210470 [cm-1]
freq ( 36) = 19.446792 [THz] = 648.675156 [cm-1]
freq ( 37) = 21.741045 [THz] = 725.203206 [cm-1]
freq ( 38) = 21.975687 [THz] = 733.030009 [cm-1]
freq ( 39) = 22.784875 [THz] = 760.021637 [cm-1]
freq ( 40) = 22.946557 [THz] = 765.414761 [cm-1]
freq ( 41) = 25.646582 [THz] = 855.477903 [cm-1]
freq ( 42) = 25.855168 [THz] = 862.435588 [cm-1]
freq ( 43) = 26.208126 [THz] = 874.208985 [cm-1]
freq ( 44) = 26.265205 [THz] = 876.112925 [cm-1]
freq ( 45) = 27.589935 [THz] = 920.301165 [cm-1]
freq ( 46) = 27.646576 [THz] = 922.190512 [cm-1]
freq ( 47) = 29.610841 [THz] = 987.711340 [cm-1]
freq ( 48) = 29.630760 [THz] = 988.375771 [cm-1]
freq ( 49) = 31.761093 [THz] = 1059.436020 [cm-1]
freq ( 50) = 31.818366 [THz] = 1061.346447 [cm-1]
freq ( 51) = 33.450674 [THz] = 1115.794380 [cm-1]
freq ( 52) = 33.568037 [THz] = 1119.709199 [cm-1]
freq ( 53) = 33.976082 [THz] = 1133.320105 [cm-1]
freq ( 54) = 34.078408 [THz] = 1136.733343 [cm-1]
freq ( 55) = 34.315391 [THz] = 1144.638248 [cm-1]
freq ( 56) = 34.614229 [THz] = 1154.606411 [cm-1]
freq ( 57) = 36.849425 [THz] = 1229.164503 [cm-1]
freq ( 58) = 36.869525 [THz] = 1229.834977 [cm-1]
freq ( 59) = 37.753662 [THz] = 1259.326616 [cm-1]
freq ( 60) = 37.785621 [THz] = 1260.392655 [cm-1]
freq ( 61) = 38.333402 [THz] = 1278.664645 [cm-1]
freq ( 62) = 38.560491 [THz] = 1286.239529 [cm-1]
freq ( 63) = 39.489652 [THz] = 1317.233011 [cm-1]
freq ( 64) = 39.589812 [THz] = 1320.573990 [cm-1]
freq ( 65) = 40.108715 [THz] = 1337.882728 [cm-1]
freq ( 66) = 40.164875 [THz] = 1339.756016 [cm-1]
freq ( 67) = 41.193408 [THz] = 1374.064196 [cm-1]
freq ( 68) = 41.515589 [THz] = 1384.810976 [cm-1]
freq ( 69) = 42.013774 [THz] = 1401.428658 [cm-1]
freq ( 70) = 42.105382 [THz] = 1404.484381 [cm-1]
freq ( 71) = 43.837663 [THz] = 1462.267030 [cm-1]
freq ( 72) = 43.922269 [THz] = 1465.089179 [cm-1]
freq ( 73) = 45.349666 [THz] = 1512.702019 [cm-1]
freq ( 74) = 45.493910 [THz] = 1517.513499 [cm-1]
freq ( 75) = 46.465049 [THz] = 1549.907210 [cm-1]
freq ( 76) = 47.372106 [THz] = 1580.163381 [cm-1]
freq ( 77) = 48.274303 [THz] = 1610.257421 [cm-1]
freq ( 78) = 48.505538 [THz] = 1617.970596 [cm-1]
freq ( 79) = 49.172000 [THz] = 1640.201355 [cm-1]
freq ( 80) = 49.196082 [THz] = 1641.004671 [cm-1]
freq ( 81) = 49.466564 [THz] = 1650.026962 [cm-1]
freq ( 82) = 49.725897 [THz] = 1658.677397 [cm-1]
freq ( 83) = 69.891175 [THz] = 2331.318651 [cm-1]
freq ( 84) = 70.490086 [THz] = 2351.296176 [cm-1]
freq ( 85) = 88.409707 [THz] = 2949.030387 [cm-1]
freq ( 86) = 88.656135 [THz] = 2957.250344 [cm-1]
freq ( 87) = 89.044530 [THz] = 2970.205794 [cm-1]
freq ( 88) = 89.825615 [THz] = 2996.259983 [cm-1]
freq ( 89) = 89.880408 [THz] = 2998.087698 [cm-1]
freq ( 90) = 89.897850 [THz] = 2998.669516 [cm-1]
freq ( 91) = 91.534798 [THz] = 3053.272205 [cm-1]
freq ( 92) = 91.545362 [THz] = 3053.624601 [cm-1]
freq ( 93) = 92.064385 [THz] = 3070.937318 [cm-1]
freq ( 94) = 92.070969 [THz] = 3071.156938 [cm-1]
freq ( 95) = 93.554143 [THz] = 3120.630297 [cm-1]
freq ( 96) = 93.930532 [THz] = 3133.185308 [cm-1]
This is the result from dynmat.x.
Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 7.495080E-01
Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 1.476904E+00
A direction for q was not specified:TO-LO splitting will be absent
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 -0.00 -0.0000 0.0000
2 -0.00 -0.0000 0.0000
3 -0.00 -0.0000 0.0000
4 -0.00 -0.0000 0.0000
5 0.00 0.0000 0.0000
6 0.00 0.0000 0.0000
7 40.65 1.2186 0.0180
8 66.36 1.9893 0.1922
9 85.17 2.5533 0.1426
10 94.83 2.8430 0.1951
11 107.91 3.2350 0.3153
12 114.30 3.4266 0.4440
13 118.61 3.5559 0.2873
14 127.06 3.8092 0.0495
15 135.76 4.0699 0.4031
16 146.17 4.3821 0.3709
17 163.40 4.8986 0.1139
18 178.22 5.3428 1.5753
19 194.28 5.8244 1.7804
20 199.61 5.9843 2.3412
21 279.19 8.3699 0.5988
22 281.60 8.4423 0.0134
23 331.99 9.9528 2.7626
24 361.76 10.8453 0.2831
25 372.33 11.1621 1.3656
26 388.54 11.6482 8.5026
27 418.07 12.5334 3.6694
28 440.69 13.2115 4.3442
29 497.71 14.9209 0.9688
30 508.69 15.2500 1.5731
31 538.98 16.1581 0.2521
32 551.67 16.5388 0.4525
33 567.00 16.9982 1.5740
34 595.25 17.8450 1.4216
35 606.72 18.1891 0.8132
36 646.90 19.3936 0.2815
37 697.61 20.9138 0.9810
38 723.98 21.7044 0.3117
39 739.89 22.1812 1.1109
40 752.00 22.5444 0.1608
41 778.32 23.3335 0.3014
42 830.26 24.8906 0.3443
43 848.84 25.4477 0.2093
44 868.89 26.0485 0.1175
45 891.33 26.7213 1.6544
46 900.27 26.9895 0.1843
47 978.32 29.3294 1.2810
48 989.58 29.6668 0.2877
49 1017.51 30.5043 0.8752
50 1059.23 31.7550 1.3648
51 1065.13 31.9318 1.0831
52 1116.96 33.4857 6.7397
53 1125.48 33.7410 0.2195
54 1128.60 33.8346 13.3554
55 1141.27 34.2145 2.4556
56 1175.58 35.2430 0.5082
57 1188.03 35.6161 0.2069
58 1199.20 35.9512 4.2316
59 1231.65 36.9240 1.7882
60 1243.44 37.2773 1.3685
61 1277.89 38.3101 5.6425
62 1307.14 39.1872 9.0851
63 1319.53 39.5586 1.9788
64 1335.81 40.0466 0.6705
65 1346.50 40.3671 17.1962
66 1359.66 40.7617 1.4058
67 1375.79 41.2451 7.1179
68 1393.05 41.7627 2.5751
69 1398.29 41.9196 0.4090
70 1437.21 43.0866 3.4661
71 1475.00 44.2195 4.1524
72 1500.80 44.9930 6.1404
73 1514.12 45.3923 47.9393
74 1519.44 45.5518 18.3407
75 1548.03 46.4089 9.8787
76 1585.20 47.5230 5.7455
77 1610.45 48.2801 7.2296
78 1621.30 48.6055 1.9420
79 1639.45 49.1494 2.9206
80 1643.55 49.2725 10.6411
81 1747.68 52.3940 4.1521
82 1829.76 54.8549 12.0697
83 2326.00 69.7317 175.6894
84 2387.37 71.5715 28.1852
85 2729.42 81.8259 43.1025
86 2944.82 88.2836 41.9655
87 2964.83 88.8835 61.0027
88 2993.13 89.7318 6.3724
89 2994.97 89.7869 3.6939
90 3015.95 90.4158 7.3280
91 3034.04 90.9582 13.7111
92 3049.61 91.4250 2.6057
93 3059.45 91.7200 2.6368
94 3075.63 92.2051 4.3810
95 3200.07 95.9357 13.2841
96 3272.77 98.1153 15.4839
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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