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<div><span></span>Dear Prof. <span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">Giannozzi,</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">Thanks a lot for your kind suggestion! </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">I employed ASR='simple'. And this time, the optical modes in higher frequency region have been influenced very much( only 1 cm-1 shift) . </span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">However, the negative acoustic mode frequencies cannot been removed as you can see from the below list. My </span><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;">tr2_ph was set to </span><span style="font-family: ''; font-size: 10.5pt; line-height: 1.5; background-color: window;">1.0d-14.</span></div><div><span style="font-size: 10.5pt; line-height: 1.5; background-color: window;"><br></span></div><div><span style="font-family: "" segoe="" ui'";="" font-size:="" 14px;="" color:="" rgb(0,="" 0,="" 0);="" background-color:="" rgb(255,="" 255,="" 255);="" font-weight:="" normal;="" font-style:="" normal;text-decoration:="" none;'=""><br> ...Force constants read<br> ...epsilon and Z* read<br> A direction for q was not specified:TO-LO splitting will be absent<br> Max |d(i,j)-d*(j,i)| = 0.002628<br> Max |d(i,j)-d*(j,i)|/|d(i,j)|: 3.6554%<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 -5.45 -0.1633 0.0006<br> 2 -4.67 -0.1401 0.0000<br> 3 -2.94 -0.0881 0.0002<br> 4 48.57 1.4560 0.0403<br> 5 59.33 1.7788 0.0152<br> 6 75.07 2.2506 0.0802<br> 7 91.31 2.7374 0.2751<br> 8 91.46 2.7420 0.0917<br> 9 98.37 2.9490 0.2642<br> 10 106.26 3.1857 0.0016<br> 11 110.17 3.3028 0.3602<br> 12 116.89 3.5044 0.5202<br> 13 133.77 4.0102 0.0013<br> 14 136.99 4.1070 0.1993<br> 15 139.59 4.1849 0.4696<br> 16 157.68 4.7271 0.0348<br> 17 172.37 5.1675 0.6419<br> 18 182.81 5.4806 0.3532<br> 19 195.73 5.8679 2.7203<br> 20 202.76 6.0785 3.3707<br> 21 282.24 8.4615 0.0725<br> 22 285.74 8.5662 0.1598<br> 23 359.68 10.7829 0.2022<br> 24 367.58 11.0197 4.4762<br> 25 379.21 11.3686 1.0528<br> 26 404.77 12.1347 10.1193<br> 27 441.16 13.2255 3.6630<br> 28 465.71 13.9616 1.0259<br> 29 530.41 15.9014 0.6651<br> 30 536.00 16.0687 1.0390<br> 31 545.84 16.3638 1.7850<br> 32 547.02 16.3992 0.0409<br> 33 579.63 17.3769 1.2067<br> 34 580.96 17.4166 0.0013<br> 35 641.03 19.2176 2.3512<br> 36 648.57 19.4438 0.0441<br> 37 724.75 21.7275 0.1778<br> 38 732.58 21.9623 1.6646<br> 39 759.57 22.7713 0.2426<br> 40 765.02 22.9346 0.0606<br> 41 854.13 25.6062 0.0000<br> 42 861.17 25.8171 0.3019<br> 43 873.63 26.1908 2.3784<br> 44 875.49 26.2467 0.0253<br> 45 919.93 27.5788 0.1569<br> 46 921.77 27.6339 0.4317<br> 47 987.35 29.6000 0.0456<br> 48 987.99 29.6191 1.1894<br> 49 1058.71 31.7392 0.5292<br> 50 1060.62 31.7966 0.6970<br> 51 1115.63 33.4458 3.6048<br> 52 1118.66 33.5365 0.2376<br> 53 1135.00 34.0265 4.4102<br> 54 1137.37 34.0975 0.3565<br> 55 1144.16 34.3009 0.7117<br> 56 1154.37 34.6072 7.1941<br> 57 1228.10 36.8176 0.0003<br> 58 1228.74 36.8366 1.0804<br> 59 1258.41 37.7261 2.9506<br> 60 1259.43 37.7568 5.5220<br> 61 1276.97 38.2827 2.8939<br> 62 1284.57 38.5104 48.0623<br> 63 1316.40 39.4647 0.6949<br> 64 1319.68 39.5630 0.5380<br> 65 1337.09 40.0849 0.6001<br> 66 1338.95 40.1408 5.7373<br> 67 1373.65 41.1810 0.1106<br> 68 1384.38 41.5028 5.0266<br> 69 1400.68 41.9913 0.4379<br> 70 1403.75 42.0832 0.7965<br> 71 1459.34 43.7499 0.5606<br> 72 1462.34 43.8399 0.0453<br> 73 1512.32 45.3381 67.7142<br> 74 1517.33 45.4884 1.4298<br> 75 1549.40 46.4498 2.1905<br> 76 1579.87 47.3632 15.0711<br> 77 1610.11 48.2700 3.7853<br> 78 1618.13 48.5104 5.1721<br> 79 1640.30 49.1750 9.7533<br> 80 1640.45 49.1794 0.9190<br> 81 1650.09 49.4686 2.4620<br> 82 1659.53 49.7514 8.3124<br> 83 2329.66 69.8415 199.5885<br> 84 2349.64 70.4405 3.1465<br> 85 2948.65 88.3983 111.0076<br> 86 2956.86 88.6445 26.6922<br> 87 2969.92 89.0359 29.3090<br> 88 2995.96 89.8165 3.5696<br> 89 2996.76 89.8405 0.5180<br> 90 2997.34 89.8580 0.0191<br> 91 3052.41 91.5090 0.0727<br> 92 3052.75 91.5192 1.2179<br> 93 3069.72 92.0280 0.3433<br> 94 3069.95 92.0348 0.2614<br> 95 3120.65 93.5549 6.3798<br> 96 3133.23 93.9317 42.1736</span></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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