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<div><span></span><div style="font-size: 14px; line-height: 21px;">Dear QE community,</div><div style="font-size: 14px; line-height: 21px;"><br></div><div style="font-size: 14px; line-height: 21px;">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 <span style="line-height: 1.5; background-color: window;"> </span><span style="line-height: 1.5; background-color: window;">by the acoustic sum rule correction. E</span><span style="line-height: 1.5; background-color: window;">ven 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 </span><span style="line-height: 1.5; background-color: window;"> 'zero-dim'. My cystal is amino acid.</span></div><div style="font-size: 14px; line-height: 21px;"><span style="line-height: 1.5; background-color: window;"><br></span></div><div style="font-size: 14px; line-height: 21px;"><span style="line-height: 1.5; background-color: window;">Here is the result from ph.x.</span></div><div style="font-size: 14px; line-height: 21px;"><span segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgb(255,="" 255,="" 255);="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'="" style="font-family: '';"> Diagonalizing the dynamical matrix<br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> **************************************************************************<br> freq ( 1) = -0.812856 [THz] = -27.113963 [cm-1]<br> freq ( 2) = -0.538086 [THz] = -17.948612 [cm-1]<br> freq ( 3) = -0.227735 [THz] = -7.596427 [cm-1]<br> freq ( 4) = 0.640378 [THz] = 21.360706 [cm-1]<br> freq ( 5) = 1.979455 [THz] = 66.027513 [cm-1]<br> freq ( 6) = 2.041621 [THz] = 68.101156 [cm-1]<br> freq ( 7) = 2.599366 [THz] = 86.705518 [cm-1]<br> freq ( 8) = 2.632927 [THz] = 87.824978 [cm-1]<br> freq ( 9) = 3.019714 [THz] = 100.726827 [cm-1]<br> freq ( 10) = 3.187632 [THz] = 106.327968 [cm-1]<br> freq ( 11) = 3.413368 [THz] = 113.857686 [cm-1]<br> freq ( 12) = 3.417423 [THz] = 113.992963 [cm-1]<br> freq ( 13) = 3.882546 [THz] = 129.507810 [cm-1]<br> freq ( 14) = 4.054768 [THz] = 135.252486 [cm-1]<br> freq ( 15) = 4.209716 [THz] = 140.421020 [cm-1]<br> freq ( 16) = 4.702048 [THz] = 156.843444 [cm-1]<br> freq ( 17) = 5.218183 [THz] = 174.059846 [cm-1]<br> freq ( 18) = 5.495108 [THz] = 183.297081 [cm-1]<br> freq ( 19) = 5.940957 [THz] = 198.168992 [cm-1]<br> freq ( 20) = 6.124223 [THz] = 204.282100 [cm-1]<br> freq ( 21) = 8.443565 [THz] = 281.647020 [cm-1]<br> freq ( 22) = 8.534850 [THz] = 284.691968 [cm-1]<br> freq ( 23) = 10.784258 [THz] = 359.724137 [cm-1]<br> freq ( 24) = 10.997262 [THz] = 366.829174 [cm-1]<br> freq ( 25) = 11.310082 [THz] = 377.263717 [cm-1]<br> freq ( 26) = 12.094683 [THz] = 403.435188 [cm-1]<br> freq ( 27) = 13.196833 [THz] = 440.198963 [cm-1]<br> freq ( 28) = 13.927535 [THz] = 464.572573 [cm-1]<br> freq ( 29) = 15.898519 [THz] = 530.317499 [cm-1]<br> freq ( 30) = 16.042392 [THz] = 535.116595 [cm-1]<br> freq ( 31) = 16.348510 [THz] = 545.327597 [cm-1]<br> freq ( 32) = 16.370800 [THz] = 546.071114 [cm-1]<br> freq ( 33) = 17.378703 [THz] = 579.691123 [cm-1]<br> freq ( 34) = 17.418918 [THz] = 581.032556 [cm-1]<br> freq ( 35) = 19.223006 [THz] = 641.210470 [cm-1]<br> freq ( 36) = 19.446792 [THz] = 648.675156 [cm-1]<br> freq ( 37) = 21.741045 [THz] = 725.203206 [cm-1]<br> freq ( 38) = 21.975687 [THz] = 733.030009 [cm-1]<br> freq ( 39) = 22.784875 [THz] = 760.021637 [cm-1]<br> freq ( 40) = 22.946557 [THz] = 765.414761 [cm-1]<br> freq ( 41) = 25.646582 [THz] = 855.477903 [cm-1]<br> freq ( 42) = 25.855168 [THz] = 862.435588 [cm-1]<br> freq ( 43) = 26.208126 [THz] = 874.208985 [cm-1]<br> freq ( 44) = 26.265205 [THz] = 876.112925 [cm-1]<br> freq ( 45) = 27.589935 [THz] = 920.301165 [cm-1]<br> freq ( 46) = 27.646576 [THz] = 922.190512 [cm-1]<br> freq ( 47) = 29.610841 [THz] = 987.711340 [cm-1]<br> freq ( 48) = 29.630760 [THz] = 988.375771 [cm-1]<br> freq ( 49) = 31.761093 [THz] = 1059.436020 [cm-1]<br> freq ( 50) = 31.818366 [THz] = 1061.346447 [cm-1]<br> freq ( 51) = 33.450674 [THz] = 1115.794380 [cm-1]<br> freq ( 52) = 33.568037 [THz] = 1119.709199 [cm-1]<br> freq ( 53) = 33.976082 [THz] = 1133.320105 [cm-1]<br> freq ( 54) = 34.078408 [THz] = 1136.733343 [cm-1]<br> freq ( 55) = 34.315391 [THz] = 1144.638248 [cm-1]<br> freq ( 56) = 34.614229 [THz] = 1154.606411 [cm-1]<br> freq ( 57) = 36.849425 [THz] = 1229.164503 [cm-1]<br> freq ( 58) = 36.869525 [THz] = 1229.834977 [cm-1]<br> freq ( 59) = 37.753662 [THz] = 1259.326616 [cm-1]<br> freq ( 60) = 37.785621 [THz] = 1260.392655 [cm-1]<br> freq ( 61) = 38.333402 [THz] = 1278.664645 [cm-1]<br> freq ( 62) = 38.560491 [THz] = 1286.239529 [cm-1]<br> freq ( 63) = 39.489652 [THz] = 1317.233011 [cm-1]<br> freq ( 64) = 39.589812 [THz] = 1320.573990 [cm-1]<br> freq ( 65) = 40.108715 [THz] = 1337.882728 [cm-1]<br> freq ( 66) = 40.164875 [THz] = 1339.756016 [cm-1]<br> freq ( 67) = 41.193408 [THz] = 1374.064196 [cm-1]<br> freq ( 68) = 41.515589 [THz] = 1384.810976 [cm-1]<br> freq ( 69) = 42.013774 [THz] = 1401.428658 [cm-1]<br> freq ( 70) = 42.105382 [THz] = 1404.484381 [cm-1]<br> freq ( 71) = 43.837663 [THz] = 1462.267030 [cm-1]<br> freq ( 72) = 43.922269 [THz] = 1465.089179 [cm-1]<br> freq ( 73) = 45.349666 [THz] = 1512.702019 [cm-1]<br> freq ( 74) = 45.493910 [THz] = 1517.513499 [cm-1]<br> freq ( 75) = 46.465049 [THz] = 1549.907210 [cm-1]<br> freq ( 76) = 47.372106 [THz] = 1580.163381 [cm-1]<br> freq ( 77) = 48.274303 [THz] = 1610.257421 [cm-1]<br> freq ( 78) = 48.505538 [THz] = 1617.970596 [cm-1]<br> freq ( 79) = 49.172000 [THz] = 1640.201355 [cm-1]<br> freq ( 80) = 49.196082 [THz] = 1641.004671 [cm-1]<br> freq ( 81) = 49.466564 [THz] = 1650.026962 [cm-1]<br> freq ( 82) = 49.725897 [THz] = 1658.677397 [cm-1]<br> freq ( 83) = 69.891175 [THz] = 2331.318651 [cm-1]<br> freq ( 84) = 70.490086 [THz] = 2351.296176 [cm-1]<br> freq ( 85) = 88.409707 [THz] = 2949.030387 [cm-1]<br> freq ( 86) = 88.656135 [THz] = 2957.250344 [cm-1]<br> freq ( 87) = 89.044530 [THz] = 2970.205794 [cm-1]<br> freq ( 88) = 89.825615 [THz] = 2996.259983 [cm-1]<br> freq ( 89) = 89.880408 [THz] = 2998.087698 [cm-1]<br> freq ( 90) = 89.897850 [THz] = 2998.669516 [cm-1]<br> freq ( 91) = 91.534798 [THz] = 3053.272205 [cm-1]<br> freq ( 92) = 91.545362 [THz] = 3053.624601 [cm-1]<br> freq ( 93) = 92.064385 [THz] = 3070.937318 [cm-1]<br> freq ( 94) = 92.070969 [THz] = 3071.156938 [cm-1]<br> freq ( 95) = 93.554143 [THz] = 3120.630297 [cm-1]<br> freq ( 96) = 93.930532 [THz] = 3133.185308 [cm-1]</span></div><div style="font-size: 14px; line-height: 21px;"><br></div><div style="font-size: 14px; line-height: 21px;">This is the result from dynmat.x.</div><div style="font-size: 14px; line-height: 21px;"><span segoe="" ui'";="" font-size:="" 16px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgba(0,="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'="" style="font-family: '';"> Acoustic Sum Rule: || Z*(ASR) - Z*(orig)|| = 7.495080E-01<br> Acoustic Sum Rule: ||dyn(ASR) - dyn(orig)||= 1.476904E+00<br> A direction for q was not specified:TO-LO splitting will be absent<br><br> Polarizability (A^3 units)<br> multiply by 0.680132 for Clausius-Mossotti correction<br> 34.181426 0.000000 -1.876569<br> 0.000000 27.018194 0.000000<br> -1.876568 0.000000 36.907993<br><br> IR activities are in (D/A)^2/amu units<br><br># mode [cm-1] [THz] IR<br> 1 -0.00 -0.0000 0.0000<br> 2 -0.00 -0.0000 0.0000<br> 3 -0.00 -0.0000 0.0000<br> 4 -0.00 -0.0000 0.0000<br> 5 0.00 0.0000 0.0000<br> 6 0.00 0.0000 0.0000<br> 7 40.65 1.2186 0.0180<br> 8 66.36 1.9893 0.1922<br> 9 85.17 2.5533 0.1426<br> 10 94.83 2.8430 0.1951<br> 11 107.91 3.2350 0.3153<br> 12 114.30 3.4266 0.4440<br> 13 118.61 3.5559 0.2873<br> 14 127.06 3.8092 0.0495<br> 15 135.76 4.0699 0.4031<br> 16 146.17 4.3821 0.3709<br> 17 163.40 4.8986 0.1139<br> 18 178.22 5.3428 1.5753<br> 19 194.28 5.8244 1.7804<br> 20 199.61 5.9843 2.3412<br> 21 279.19 8.3699 0.5988<br> 22 281.60 8.4423 0.0134<br> 23 331.99 9.9528 2.7626<br> 24 361.76 10.8453 0.2831<br> 25 372.33 11.1621 1.3656<br> 26 388.54 11.6482 8.5026<br> 27 418.07 12.5334 3.6694<br> 28 440.69 13.2115 4.3442<br> 29 497.71 14.9209 0.9688<br> 30 508.69 15.2500 1.5731<br> 31 538.98 16.1581 0.2521<br> 32 551.67 16.5388 0.4525<br> 33 567.00 16.9982 1.5740<br> 34 595.25 17.8450 1.4216<br> 35 606.72 18.1891 0.8132<br> 36 646.90 19.3936 0.2815<br> 37 697.61 20.9138 0.9810<br> 38 723.98 21.7044 0.3117<br> 39 739.89 22.1812 1.1109<br> 40 752.00 22.5444 0.1608<br> 41 778.32 23.3335 0.3014<br> 42 830.26 24.8906 0.3443<br> 43 848.84 25.4477 0.2093<br> 44 868.89 26.0485 0.1175<br> 45 891.33 26.7213 1.6544<br> 46 900.27 26.9895 0.1843<br> 47 978.32 29.3294 1.2810<br> 48 989.58 29.6668 0.2877<br> 49 1017.51 30.5043 0.8752<br> 50 1059.23 31.7550 1.3648<br> 51 1065.13 31.9318 1.0831<br> 52 1116.96 33.4857 6.7397<br> 53 1125.48 33.7410 0.2195<br> 54 1128.60 33.8346 13.3554<br> 55 1141.27 34.2145 2.4556<br> 56 1175.58 35.2430 0.5082<br> 57 1188.03 35.6161 0.2069<br> 58 1199.20 35.9512 4.2316<br> 59 1231.65 36.9240 1.7882<br> 60 1243.44 37.2773 1.3685<br> 61 1277.89 38.3101 5.6425<br> 62 1307.14 39.1872 9.0851<br> 63 1319.53 39.5586 1.9788<br> 64 1335.81 40.0466 0.6705<br> 65 1346.50 40.3671 17.1962<br> 66 1359.66 40.7617 1.4058<br> 67 1375.79 41.2451 7.1179<br> 68 1393.05 41.7627 2.5751<br> 69 1398.29 41.9196 0.4090<br> 70 1437.21 43.0866 3.4661<br> 71 1475.00 44.2195 4.1524<br> 72 1500.80 44.9930 6.1404<br> 73 1514.12 45.3923 47.9393<br> 74 1519.44 45.5518 18.3407<br> 75 1548.03 46.4089 9.8787<br> 76 1585.20 47.5230 5.7455<br> 77 1610.45 48.2801 7.2296<br> 78 1621.30 48.6055 1.9420<br> 79 1639.45 49.1494 2.9206<br> 80 1643.55 49.2725 10.6411<br> 81 1747.68 52.3940 4.1521<br> 82 1829.76 54.8549 12.0697<br> 83 2326.00 69.7317 175.6894<br> 84 2387.37 71.5715 28.1852<br> 85 2729.42 81.8259 43.1025<br> 86 2944.82 88.2836 41.9655<br> 87 2964.83 88.8835 61.0027<br> 88 2993.13 89.7318 6.3724<br> 89 2994.97 89.7869 3.6939<br> 90 3015.95 90.4158 7.3280<br> 91 3034.04 90.9582 13.7111<br> 92 3049.61 91.4250 2.6057<br> 93 3059.45 91.7200 2.6368<br> 94 3075.63 92.2051 4.3810<br> 95 3200.07 95.9357 13.2841<br> 96 3272.77 98.1153 15.4839</span></div></div>
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<div><span><div style="margin: 10px; font-family: verdana; font-size: 15px;"><span style="color: rgb(0, 0, 0); background-color: rgba(0, 0, 0, 0);">Dr. Yin Li <br>Department of Biophysics,Medical School, University of Pecs,<br>No.12 Szigeti Street, Pecs, H-7624, HUNGARY<br>Phone: +36-72-535271/36271</span></div></span></div>
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