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Dear QE users,</div>
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I used QE to calculate raman spectra, but the raman intensity can not display. The output from dynmat.x are:</div>
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Reading Dynamical Matrix from file Raman.dyn</div>
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...Force constants read</div>
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...epsilon and Z* read</div>
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...Raman cross sections read</div>
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A direction for q was not specified:TO-LO splitting will be absent</div>
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Max |d(i,j)-d*(j,i)| = 0.488916</div>
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Max |d(i,j)-d*(j,i)|/|d(i,j)|: 482.0779%</div>
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Polarizability (A^3 units)</div>
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multiply by 0.010956 for Clausius-Mossotti correction</div>
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************ -340.340961 116.382592</div>
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-340.34096137908.881153 0.198295</div>
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116.382592 0.198295 45.551911</div>
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IR activities are in (D/A)^2/amu units</div>
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Raman activities are in A^4/amu units</div>
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multiply Raman by 0.000120 for Clausius-Mossotti correction</div>
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# mode [cm-1] [THz] IR Raman depol.fact</div>
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1 -593.33 -17.7876 2176.1190*************** 0.7498</div>
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2 -463.27 -13.8886 1415.8381*************** 0.5608</div>
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3 -447.89 -13.4275 4876.1883*************** 0.1751</div>
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4 -388.44 -11.6451 5009.8733*************** 0.6283</div>
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5 -385.89 -11.5687 2139.3444*************** 0.7437</div>
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6 -321.95 -9.6518 741.5909*************** 0.7498</div>
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7 -315.51 -9.458736738.0926*************** 0.1717</div>
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8 -304.67 -9.1337 81.1966*************** 0.7466</div>
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9 -300.48 -9.0082 628.9097*************** 0.7234</div>
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10 -297.18 -8.9093 1632.4611*************** 0.7473</div>
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11 -280.31 -8.4036 5359.8710*************** 0.2372</div>
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12 -271.10 -8.1273 1891.7816*************** 0.1625</div>
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13 -260.43 -7.8076 332.6950*************** 0.1373</div>
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14 -256.93 -7.7026 696.4071*************** 0.7487</div>
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15 -254.23 -7.6217 2674.1288*************** 0.6244</div>
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16 -244.56 -7.331816946.7988*************** 0.1488</div>
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17 -217.75 -6.5280 19.1789*************** 0.7373</div>
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18 -207.98 -6.2351 55.1289*************** 0.7401</div>
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19 -206.88 -6.2022 9.9173*************** 0.7258</div>
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20 -205.81 -6.1700 174.2325*************** 0.7500</div>
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21 -202.30 -6.0647 1984.9903*************** 0.1694</div>
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22 -200.34 -6.0059 988.1446*************** 0.6550</div>
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23 -198.26 -5.9436 7012.0849*************** 0.1416</div>
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24 -196.20 -5.8819 453.6464*************** 0.7500</div>
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25 -192.19 -5.7616 311.7315*************** 0.7494</div>
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26 -188.54 -5.6522 155.4392*************** 0.7128</div>
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27 -186.69 -5.5968 3272.8585*************** 0.4338</div>
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28 -185.29 -5.5549 6327.8100*************** 0.7495</div>
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29 -184.82 -5.5407 460.1227*************** 0.7108</div>
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30 -182.68 -5.4767 9852.0741*************** 0.1834</div>
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31 -182.59 -5.4739 1062.1428*************** 0.6850</div>
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32 -180.11 -5.3996 393.0512*************** 0.3370</div>
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33 -178.69 -5.3570 334.3221*************** 0.7462</div>
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34 -176.65 -5.2958 64.8269*************** 0.7500</div>
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35 -174.97 -5.2456 3527.9664*************** 0.2442</div>
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36 -172.25 -5.1639 1072.8063*************** 0.3350</div>
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37 -169.76 -5.0894 7036.2657*************** 0.2117</div>
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38 -168.02 -5.0372 6363.2174*************** 0.5818</div>
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39 -159.48 -4.7811 1661.0957*************** 0.7486</div>
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40 -155.00 -4.6469 7691.8807*************** 0.1565</div>
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41 -150.49 -4.5117 244.8721*************** 0.7475</div>
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42 -149.22 -4.4735 77.3844*************** 0.7489</div>
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43 -144.46 -4.3309 36.2256*************** 0.7341</div>
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44 -142.40 -4.2690 62.8816*************** 0.7131</div>
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45 -141.40 -4.2390 304.0348*************** 0.7492</div>
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46 -141.04 -4.2284 209.3293*************** 0.5945</div>
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47 -138.01 -4.1375 7138.7139*************** 0.1268</div>
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48 -136.61 -4.0955 111.1454*************** 0.7497</div>
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49 -136.07 -4.0791 6701.9475*************** 0.2363</div>
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50 -134.88 -4.0435 69.3577*************** 0.7207</div>
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51 -133.64 -4.0064 3400.6074*************** 0.4646</div>
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52 -131.60 -3.9453 4932.4586*************** 0.1452</div>
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53 -131.28 -3.9357 117.9206*************** 0.6499</div>
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54 -129.39 -3.8789 494.6015*************** 0.7319</div>
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55 -128.42 -3.8500 190.8775*************** 0.5225</div>
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56 -127.61 -3.8256 4375.1721*************** 0.2466</div>
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57 -126.95 -3.805812475.3769*************** 0.1897</div>
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58 -125.97 -3.776410776.1638*************** 0.1363</div>
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59 -124.56 -3.734127472.1042*************** 0.2324</div>
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60 -123.64 -3.7067 487.3624*************** 0.7351</div>
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61 -123.50 -3.7023 412.3872*************** 0.7500</div>
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62 -122.21 -3.6637 3374.1978*************** 0.3567</div>
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63 -120.83 -3.6225 363.7475*************** 0.7251</div>
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64 -120.70 -3.6184 175.2825*************** 0.7500</div>
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65 -120.26 -3.6052 98.6268*************** 0.7305</div>
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66 -119.06 -3.5694 223.2651*************** 0.7499</div>
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67 -118.53 -3.5536 709.1955*************** 0.7499</div>
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68 -117.31 -3.5168 948.1577*************** 0.7358</div>
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69 -116.63 -3.4966 4.5041*************** 0.3599</div>
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70 -115.60 -3.4656 1606.7349*************** 0.7482</div>
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71 -115.50 -3.4625 683.1206*************** 0.7498</div>
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72 -115.23 -3.4544 355.0260*************** 0.7007</div>
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73 -114.17 -3.4227 591.9134*************** 0.7368</div>
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74 -113.28 -3.3960 315.4893*************** 0.5329</div>
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75 -112.50 -3.3727 215.2385*************** 0.7365</div>
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76 -111.40 -3.3397 272.7990*************** 0.7435</div>
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77 -111.13 -3.3317 673.9009*************** 0.6494</div>
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78 -110.57 -3.3147 675.5841*************** 0.2151</div>
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79 -109.69 -3.2883 195.2436*************** 0.7251</div>
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80 -108.94 -3.2661 593.5189*************** 0.5663</div>
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81 -108.43 -3.2506 103.0144*************** 0.7266</div>
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82 -107.72 -3.2293 26.4037*************** 0.7497</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
83 -107.13 -3.2116 192.9152*************** 0.7484</div>
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84 -106.48 -3.1920 1817.2468*************** 0.4984</div>
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85 -105.58 -3.1653 909.6742*************** 0.7364</div>
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86 -105.23 -3.1546 156.2744*************** 0.7454</div>
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87 -104.44 -3.1311 171.8599*************** 0.7121</div>
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88 -103.99 -3.1174 64.9588*************** 0.5322</div>
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89 -103.98 -3.1172 246.3876*************** 0.5110</div>
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90 -103.30 -3.0967 483.3599*************** 0.7483</div>
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91 -101.57 -3.0451 688.8738*************** 0.7459</div>
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92 -99.27 -2.9760 126.8920*************** 0.7142</div>
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93 -98.96 -2.9669 104.0032*************** 0.7500</div>
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<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
209 118.08 3.5399 1130.9778*************** 0.7498</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
210 120.03 3.5985 1006.7103*************** 0.3457</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
211 125.86 3.7732 1055.4236*************** 0.7346</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
212 128.08 3.8396 447.8482*************** 0.7291</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
213 129.96 3.8962 3929.5751*************** 0.7246</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
214 130.81 3.9216 391.3805*************** 0.7428</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
215 131.93 3.9551 6441.4909*************** 0.7328</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
216 133.51 4.0025 2050.8895*************** 0.7297</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
217 135.83 4.0722 254.5789*************** 0.6365</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
218 137.02 4.1079 5782.2789*************** 0.6374</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
219 141.64 4.246311372.0602*************** 0.3486</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
220 146.26 4.3849 21.2721*************** 0.5727</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
221 152.92 4.5843 1047.6231*************** 0.1310</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
222 158.45 4.7502 383.0275*************** 0.7102</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
223 159.89 4.7933 5368.2721*************** 0.5941</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
224 162.09 4.8594 35.6921*************** 0.6589</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
225 163.09 4.8892 813.5017*************** 0.6195</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
226 164.54 4.9327 203.2930*************** 0.3525</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
227 165.83 4.9715 6263.7737*************** 0.5191</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
228 169.91 5.0937 1441.9013*************** 0.6463</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
229 172.60 5.1745 323.1890*************** 0.4530</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
230 174.73 5.2384 285.9964*************** 0.7454</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
231 175.29 5.2550 806.1708*************** 0.7405</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
232 177.57 5.3235 150.4524*************** 0.5523</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
233 179.26 5.3742 2249.5089*************** 0.7484</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
234 181.30 5.4352 303.4893*************** 0.7403</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
235 182.65 5.4756 8458.6604*************** 0.6058</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
236 186.46 5.5898 567.0332*************** 0.7495</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
237 188.49 5.6509 1997.8434*************** 0.7208</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
238 193.00 5.7861 688.2858*************** 0.7352</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
239 197.94 5.9342 1593.4680*************** 0.6522</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
240 201.32 6.0355 21.1687*************** 0.4751</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
241 210.03 6.2966 1839.7672*************** 0.7496</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
242 212.67 6.3757 1603.9701*************** 0.7494</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
243 214.36 6.4264 299.8187*************** 0.7242</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
244 220.82 6.6201 56.4179*************** 0.7310</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
245 226.25 6.7828 288.7104*************** 0.1962</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
246 231.71 6.9465 1031.7040*************** 0.6474</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
247 243.89 7.3117 1032.6423*************** 0.6519</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
248 248.55 7.4512 7542.9721*************** 0.1987</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
249 255.64 7.6638 93.6736*************** 0.7379</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
250 274.52 8.2298 1740.8067*************** 0.1946</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
251 281.71 8.4453 199.2859*************** 0.4102</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
252 287.92 8.6317 1.16428121420850.8838 0.7258</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
253 295.08 8.8462 2.6657*************** 0.7480</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
254 303.96 9.1124 2222.2475*************** 0.1539</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
255 316.43 9.4862 738.6662*************** 0.1514</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
256 343.07 10.2851 1490.4939*************** 0.7500</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
257 359.26 10.7705 180.6403*************** 0.6787</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
258 368.97 11.0614 3161.9577*************** 0.5088</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
259 385.38 11.553432572.5276*************** 0.1572</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
260 406.76 12.1943 6163.9637*************** 0.5871</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
261 412.97 12.3806 2416.7362*************** 0.7482</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
262 417.63 12.5202 2272.3645*************** 0.5819</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
263 428.48 12.8454 190.4401*************** 0.7499</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
264 433.37 12.9921 83.1272*************** 0.7490</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
265 435.93 13.0688 1117.7531*************** 0.7479</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
266 449.07 13.4627 175.9807*************** 0.7483</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
267 451.40 13.5326 1706.7300*************** 0.3366</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
268 470.59 14.1081 719.8273*************** 0.7406</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
269 478.59 14.3478 1955.5407*************** 0.6849</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
270 492.45 14.7632 1459.3563*************** 0.7269</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
271 503.17 15.0846 1378.9149*************** 0.7390</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
272 504.32 15.1190 6478.5692*************** 0.1418</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
273 534.75 16.0314 116.5892*************** 0.7059</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
274 592.23 17.7545 1777.0001*************** 0.5924</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
275 612.93 18.3751 243.2075*************** 0.6753</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
276 621.30 18.6260 33.0899*************** 0.3610</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
277 630.99 18.9165 3323.9444*************** 0.1306</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
278 636.84 19.0920 2000.8642*************** 0.2499</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
279 683.07 20.4779 1154.1763*************** 0.7269</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
280 696.15 20.8701 200.8911*************** 0.7484</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
281 726.08 21.7675 1713.9863*************** 0.1416</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
282 742.02 22.2451 148.7457*************** 0.7409</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
283 1037.97 31.1176 2403.1520*************** 0.3929</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
284 1095.05 32.8286 1010.1930*************** 0.7384</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
285 1104.34 33.1072 1372.0615*************** 0.6174</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
286 1113.38 33.3781 8147.5819*************** 0.1476</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
287 1127.19 33.7924 1001.2620*************** 0.1705</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
288 1133.18 33.9720 549.4285*************** 0.7498</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
289 1165.30 34.9349 1904.3201*************** 0.4040</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
290 1190.43 35.6881 69.4337*************** 0.7500</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
291 1195.39 35.8368 3664.4078*************** 0.7489</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
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<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
My pw.x input:</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&CONTROL</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
calculation = 'scf'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
title = 'Raman'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
restart_mode = 'from_scratch'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
outdir = './'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
prefix = 'Raman'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
wf_collect = .true.</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
verbosity = 'high'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tstress = .true.</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tprnfor = .true.</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&SYSTEM</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ibrav = 0</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nat= 97</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ntyp= 4</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutwfc = 50</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ecutrho = 400</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
occupations = 'fixed'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nspin = 1</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
assume_isolated = '2D'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
nosym = .true.</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
noinv = .true.</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&ELECTRONS</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
electron_maxstep = 250</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
conv_thr = 1.0D-8</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
mixing_mode='plain'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
mixing_beta = 0.5,</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
startingwfc='random',</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&IONS</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&CELL</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
/</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ATOMIC_SPECIES</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 12.011 C.upf</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 14.007 N.upf</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Fe 55.845 Fe.upf</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 15.999 O.upf</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
K_POINTS { automatic }</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
2 2 1 0.000000 0.000000 0.000000</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
CELL_PARAMETERS (angstrom)</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
14.871228218100 0.000000000000 0.000000000000</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0.000000000000 16.973575592000 0.000000000000</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
0.000000000000 0.000000000000 20.000000000000</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
ATOMIC_POSITIONS (crystal)</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.127673786405 0.042356060272 0.502851116896</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.294519433594 0.042645836938 0.502783039521</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.460143050977 0.042727258498 0.502884531615</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.625725110338 0.042634427592 0.503578868243</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.792605836626 0.042331712172 0.503763897719</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960156432571 0.042241117332 0.503261048250</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.043699746536 0.166964166164 0.504056934476</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.127049268942 0.208736078814 0.504313838329</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.126376168350 0.292094789433 0.505396022905</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.043850715860 0.083560058044 0.503216108993</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.211007151902 0.168197089605 0.503638226194</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.294159797383 0.210974170860 0.503705960279</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.293416192991 0.295024217532 0.504145673460</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.211095620707 0.084269170941 0.502975559729</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.377670438033 0.169881260894 0.503061985742</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.460098935414 0.213668361892 0.502955480940</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.460088895694 0.299202492433 0.502356261310</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.377524902542 0.085321163600 0.502873232172</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.542553143650 0.169894787975 0.503505919511</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.626092958105 0.210993754149 0.504455996437</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.626842543649 0.295023308260 0.505314265794</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.542731651922 0.085362522613 0.503293894531</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.709233915987 0.168190836377 0.504497424151</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.793240342764 0.208713852934 0.505133271172</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.793972931315 0.292055773983 0.506371471558</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.709149246259 0.084242639311 0.503930485659</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.876598312628 0.166945620504 0.504556116342</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960143889605 0.208271394721 0.504878095665</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960187518636 0.291752248710 0.506206209179</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.876446164413 0.083539675546 0.503773983970</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.042566233067 0.416831763816 0.507498465116</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.124594412929 0.459000209609 0.507062936920</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.043018034608 0.333453671369 0.506487348719</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.288861198289 0.542181277037 0.503822483554</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.207202104317 0.417444240605 0.505842997474</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.207245391939 0.583571635289 0.505664463145</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.208828692928 0.334197724171 0.505202253765</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.375300039674 0.340336764908 0.502405654040</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.713226334760 0.417355145017 0.507879480857</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.713201106083 0.583541192787 0.507779397337</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.544958641260 0.340364945750 0.503833482124</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.795807417719 0.542033302549 0.508555841238</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.711479682349 0.334180867452 0.506678768438</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.877864544211 0.416798843430 0.508275507336</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960225458267 0.458744159510 0.508276367260</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960240269427 0.542341578460 0.508205487113</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.877333670083 0.333429895455 0.507083163325</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.043041900436 0.667625874977 0.506332050824</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.126402889452 0.708952474289 0.505162999297</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.127074937316 0.792310687985 0.504052227895</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.042594126162 0.584259674345 0.507373680296</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.208832177352 0.666819400898 0.504934815109</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.293467852024 0.705930422669 0.503793047730</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.294210673248 0.789969144597 0.503303672082</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.375330234947 0.660544192869 0.502139980393</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.460114834171 0.701676184813 0.502080493548</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.460133520615 0.787221098030 0.502602835463</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.544965955846 0.660492043961 0.503608434012</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.626830852262 0.705872447790 0.505115836231</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.626085287566 0.789909905364 0.504227478397</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.711464372922 0.666749096828 0.506531874044</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.793940092154 0.708930655977 0.506213395948</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.793207817871 0.792279607170 0.504967135082</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.877321392737 0.667598061685 0.506940511232</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960188209393 0.709303224607 0.506063915712</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960148368619 0.792787964337 0.504721580541</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.877840538883 0.584222676360 0.508145952612</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.043843965952 0.917504382508 0.503152392254</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.127680414309 0.958690280735 0.502786796204</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.043718132493 0.834095293460 0.503885230529</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.211124816838 0.916752656967 0.502776225879</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.294549536674 0.958346177256 0.502672739812</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.211056908200 0.832806055393 0.503290873872</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.377563002015 0.915622547951 0.502670223251</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.460154443391 0.958226780382 0.502812800386</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.377716800929 0.831071184162 0.502706509189</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.542729049215 0.915575206668 0.503160996258</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.625696852613 0.958323209833 0.503508264731</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.542560168930 0.831007984103 0.503243086017</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.709121839459 0.916719669750 0.503788699459</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.792583178449 0.958662085159 0.503697256427</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.709190316159 0.832775739808 0.504316072057</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.876441627152 0.917491210664 0.503666546288</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.960150192746 0.958833471411 0.503222047820</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.876576042518 0.834075222048 0.504381782538</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.795817561922 0.458919665217 0.508613329208</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.124620274965 0.542070115763 0.506980608118</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.288846072442 0.458769240699 0.503917028121</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.631475859690 0.542164679107 0.506713614445</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
C 0.631477909028 0.458677779234 0.506792534057</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 0.370985856735 0.421636881263 0.500921279778</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 0.549465968707 0.421585464092 0.504110461676</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 0.371017047400 0.579251165322 0.500755636722</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
N 0.549469657067 0.579263250520 0.503956216662</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Fe 0.461041695981 0.500388031838 0.488380902358</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 0.467726671943 0.500124575828 0.399730498097</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
O 0.544844672387 0.499936873997 0.369698473841</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<br>
</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
my ph.x input:</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
&inputph</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
prefix = 'Raman'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
outdir = './'</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
tr2_ph = 1.0D-12</div>
<div style="direction: ltr; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
fildyn = 'Raman.dyn'</div>
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epsil=.false.,</div>
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trans=.true.,</div>
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asr=.true.</div>
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lraman = .true.</div>
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nat_todo = 7</div>
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alpha_mix = 0.3</div>
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/</div>
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0.0 0.0 0.0</div>
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91 92 93 94 95 96 97</div>
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<pre><div style="direction: ltr; text-align: left; text-indent: 0px; white-space: pre-wrap; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Thanks in advance for your support!
Best regards,
Clarence</div><div style="direction: ltr; text-align: left; text-indent: 0px; white-space: pre-wrap; font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">CityUHK</div></pre>
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