[QE-users] Raman intensity can not display
LIANG Xiongyi
liangxy123 at hotmail.com
Sun Apr 20 09:44:56 CEST 2025
Dear QE users,
I used QE to calculate raman spectra, but the raman intensity can not display. The output from dynmat.x are:
Reading Dynamical Matrix from file Raman.dyn
...Force constants read
...epsilon and Z* read
...Raman cross sections read
A direction for q was not specified:TO-LO splitting will be absent
Max |d(i,j)-d*(j,i)| = 0.488916
Max |d(i,j)-d*(j,i)|/|d(i,j)|: 482.0779%
Polarizability (A^3 units)
multiply by 0.010956 for Clausius-Mossotti correction
************ -340.340961 116.382592
-340.34096137908.881153 0.198295
116.382592 0.198295 45.551911
IR activities are in (D/A)^2/amu units
Raman activities are in A^4/amu units
multiply Raman by 0.000120 for Clausius-Mossotti correction
# mode [cm-1] [THz] IR Raman depol.fact
1 -593.33 -17.7876 2176.1190*************** 0.7498
2 -463.27 -13.8886 1415.8381*************** 0.5608
3 -447.89 -13.4275 4876.1883*************** 0.1751
4 -388.44 -11.6451 5009.8733*************** 0.6283
5 -385.89 -11.5687 2139.3444*************** 0.7437
6 -321.95 -9.6518 741.5909*************** 0.7498
7 -315.51 -9.458736738.0926*************** 0.1717
8 -304.67 -9.1337 81.1966*************** 0.7466
9 -300.48 -9.0082 628.9097*************** 0.7234
10 -297.18 -8.9093 1632.4611*************** 0.7473
11 -280.31 -8.4036 5359.8710*************** 0.2372
12 -271.10 -8.1273 1891.7816*************** 0.1625
13 -260.43 -7.8076 332.6950*************** 0.1373
14 -256.93 -7.7026 696.4071*************** 0.7487
15 -254.23 -7.6217 2674.1288*************** 0.6244
16 -244.56 -7.331816946.7988*************** 0.1488
17 -217.75 -6.5280 19.1789*************** 0.7373
18 -207.98 -6.2351 55.1289*************** 0.7401
19 -206.88 -6.2022 9.9173*************** 0.7258
20 -205.81 -6.1700 174.2325*************** 0.7500
21 -202.30 -6.0647 1984.9903*************** 0.1694
22 -200.34 -6.0059 988.1446*************** 0.6550
23 -198.26 -5.9436 7012.0849*************** 0.1416
24 -196.20 -5.8819 453.6464*************** 0.7500
25 -192.19 -5.7616 311.7315*************** 0.7494
26 -188.54 -5.6522 155.4392*************** 0.7128
27 -186.69 -5.5968 3272.8585*************** 0.4338
28 -185.29 -5.5549 6327.8100*************** 0.7495
29 -184.82 -5.5407 460.1227*************** 0.7108
30 -182.68 -5.4767 9852.0741*************** 0.1834
31 -182.59 -5.4739 1062.1428*************** 0.6850
32 -180.11 -5.3996 393.0512*************** 0.3370
33 -178.69 -5.3570 334.3221*************** 0.7462
34 -176.65 -5.2958 64.8269*************** 0.7500
35 -174.97 -5.2456 3527.9664*************** 0.2442
36 -172.25 -5.1639 1072.8063*************** 0.3350
37 -169.76 -5.0894 7036.2657*************** 0.2117
38 -168.02 -5.0372 6363.2174*************** 0.5818
39 -159.48 -4.7811 1661.0957*************** 0.7486
40 -155.00 -4.6469 7691.8807*************** 0.1565
41 -150.49 -4.5117 244.8721*************** 0.7475
42 -149.22 -4.4735 77.3844*************** 0.7489
43 -144.46 -4.3309 36.2256*************** 0.7341
44 -142.40 -4.2690 62.8816*************** 0.7131
45 -141.40 -4.2390 304.0348*************** 0.7492
46 -141.04 -4.2284 209.3293*************** 0.5945
47 -138.01 -4.1375 7138.7139*************** 0.1268
48 -136.61 -4.0955 111.1454*************** 0.7497
49 -136.07 -4.0791 6701.9475*************** 0.2363
50 -134.88 -4.0435 69.3577*************** 0.7207
51 -133.64 -4.0064 3400.6074*************** 0.4646
52 -131.60 -3.9453 4932.4586*************** 0.1452
53 -131.28 -3.9357 117.9206*************** 0.6499
54 -129.39 -3.8789 494.6015*************** 0.7319
55 -128.42 -3.8500 190.8775*************** 0.5225
56 -127.61 -3.8256 4375.1721*************** 0.2466
57 -126.95 -3.805812475.3769*************** 0.1897
58 -125.97 -3.776410776.1638*************** 0.1363
59 -124.56 -3.734127472.1042*************** 0.2324
60 -123.64 -3.7067 487.3624*************** 0.7351
61 -123.50 -3.7023 412.3872*************** 0.7500
62 -122.21 -3.6637 3374.1978*************** 0.3567
63 -120.83 -3.6225 363.7475*************** 0.7251
64 -120.70 -3.6184 175.2825*************** 0.7500
65 -120.26 -3.6052 98.6268*************** 0.7305
66 -119.06 -3.5694 223.2651*************** 0.7499
67 -118.53 -3.5536 709.1955*************** 0.7499
68 -117.31 -3.5168 948.1577*************** 0.7358
69 -116.63 -3.4966 4.5041*************** 0.3599
70 -115.60 -3.4656 1606.7349*************** 0.7482
71 -115.50 -3.4625 683.1206*************** 0.7498
72 -115.23 -3.4544 355.0260*************** 0.7007
73 -114.17 -3.4227 591.9134*************** 0.7368
74 -113.28 -3.3960 315.4893*************** 0.5329
75 -112.50 -3.3727 215.2385*************** 0.7365
76 -111.40 -3.3397 272.7990*************** 0.7435
77 -111.13 -3.3317 673.9009*************** 0.6494
78 -110.57 -3.3147 675.5841*************** 0.2151
79 -109.69 -3.2883 195.2436*************** 0.7251
80 -108.94 -3.2661 593.5189*************** 0.5663
81 -108.43 -3.2506 103.0144*************** 0.7266
82 -107.72 -3.2293 26.4037*************** 0.7497
83 -107.13 -3.2116 192.9152*************** 0.7484
84 -106.48 -3.1920 1817.2468*************** 0.4984
85 -105.58 -3.1653 909.6742*************** 0.7364
86 -105.23 -3.1546 156.2744*************** 0.7454
87 -104.44 -3.1311 171.8599*************** 0.7121
88 -103.99 -3.1174 64.9588*************** 0.5322
89 -103.98 -3.1172 246.3876*************** 0.5110
90 -103.30 -3.0967 483.3599*************** 0.7483
91 -101.57 -3.0451 688.8738*************** 0.7459
92 -99.27 -2.9760 126.8920*************** 0.7142
93 -98.96 -2.9669 104.0032*************** 0.7500
94 -97.47 -2.9220 336.0479*************** 0.7450
95 -95.85 -2.8735 2847.5348*************** 0.2403
96 -95.35 -2.8585 774.0663*************** 0.7459
97 -93.68 -2.8085 942.6177*************** 0.7115
98 -92.01 -2.7583 422.2570*************** 0.7497
99 -90.43 -2.711111293.2157*************** 0.1876
100 -89.60 -2.6863 505.7397*************** 0.7064
101 -89.17 -2.6734 273.2287*************** 0.7223
102 -88.88 -2.6646 379.6309*************** 0.5844
103 -87.90 -2.6351 397.5414*************** 0.1881
104 -86.82 -2.6027 405.6793*************** 0.7497
105 -86.44 -2.5915 37.4201*************** 0.7255
106 -84.99 -2.5480 23.4917*************** 0.7167
107 -84.26 -2.5260 364.0603*************** 0.7252
108 -84.12 -2.5218 15.2520*************** 0.6396
109 -83.25 -2.4957 17.0505*************** 0.6894
110 -82.94 -2.4865 1655.3257*************** 0.5545
111 -82.47 -2.4724 188.6978*************** 0.7495
112 -81.95 -2.4568 460.8296*************** 0.7416
113 -80.99 -2.4281 395.5908*************** 0.7447
114 -80.80 -2.4224 209.6939*************** 0.7411
115 -80.15 -2.4028 2653.1975*************** 0.4134
116 -79.78 -2.3919 143.3355*************** 0.6263
117 -79.29 -2.3771 28.7740*************** 0.7414
118 -78.58 -2.3559 22.0849*************** 0.7182
119 -77.80 -2.3323 137.5018*************** 0.7254
120 -76.92 -2.3059 229.3180*************** 0.6582
121 -76.01 -2.2786 165.7023*************** 0.2713
122 -75.87 -2.2744 28.0921*************** 0.6700
123 -75.77 -2.2716 68.3494*************** 0.6483
124 -75.28 -2.2569 214.9995*************** 0.1519
125 -75.02 -2.2489 346.8819*************** 0.7493
126 -74.91 -2.2459 47.6375*************** 0.7100
127 -74.59 -2.2363 677.9902*************** 0.2155
128 -74.02 -2.2190 381.4295*************** 0.2756
129 -73.77 -2.2116 531.0125*************** 0.7262
130 -73.59 -2.2063 227.2698*************** 0.7470
131 -73.32 -2.1981 1188.6475*************** 0.4026
132 -72.88 -2.1848 264.7180*************** 0.7488
133 -72.73 -2.1805 352.3316*************** 0.4433
134 -72.51 -2.1737 101.3181*************** 0.3625
135 -71.73 -2.1505 6.1558*************** 0.7267
136 -71.72 -2.1501 3.9609*************** 0.6683
137 -71.55 -2.1451 35.5019*************** 0.6958
138 -71.53 -2.1445 0.63502681572170.7080 0.7500
139 -71.48 -2.1430 25.6556*************** 0.7455
140 -71.45 -2.1420 35.2717*************** 0.7499
141 -71.35 -2.1390 15.0628*************** 0.7450
142 -71.11 -2.1319 141.8971*************** 0.7293
143 -70.85 -2.1241 10.8117*************** 0.7499
144 -70.67 -2.1188 280.9707*************** 0.7321
145 -70.35 -2.1090 34.7357*************** 0.7323
146 -70.22 -2.1050 206.2125*************** 0.7444
147 -69.91 -2.0959 36.4051*************** 0.3509
148 -69.76 -2.0912 54.0530*************** 0.7497
149 -69.64 -2.0877 10.0205*************** 0.2391
150 -68.86 -2.0643 2.0363*************** 0.4918
151 -68.67 -2.0587 96.5835*************** 0.6353
152 -68.42 -2.0511 726.2165*************** 0.2647
153 -67.50 -2.0237 129.0065*************** 0.4337
154 -66.52 -1.9944 342.1801*************** 0.7169
155 -64.92 -1.9462 13.4438*************** 0.6442
156 -64.26 -1.9263 647.6241*************** 0.2208
157 -63.97 -1.9177 162.1876*************** 0.7500
158 -63.38 -1.9001 47.9309*************** 0.7323
159 -63.11 -1.8919 0.4515*************** 0.6014
160 -62.57 -1.8757 0.8620*************** 0.6936
161 -62.44 -1.8720 6.6753*************** 0.7463
162 -62.07 -1.8608 72.0872*************** 0.7159
163 -61.82 -1.8535 341.6803*************** 0.6862
164 -61.06 -1.8307 4.1055*************** 0.7364
165 -60.05 -1.8004 12.7740*************** 0.7050
166 -59.77 -1.7918 349.3021*************** 0.7498
167 -57.07 -1.7110 37.9450*************** 0.7493
168 -55.32 -1.6585 234.0792*************** 0.7421
169 -55.12 -1.6523 2323.4509*************** 0.1511
170 -53.05 -1.5905 55.8962*************** 0.7470
171 -49.38 -1.4805 7478.9075*************** 0.1298
172 -42.74 -1.2814 5834.7140*************** 0.4422
173 -34.42 -1.0319 1517.7069*************** 0.7429
174 -32.02 -0.9599 2205.8151*************** 0.7224
175 -22.51 -0.6749 2790.7121*************** 0.7433
176 -14.73 -0.4416 513.2851*************** 0.3539
177 -13.12 -0.3932 18.4376*************** 0.7496
178 -6.89 -0.2066 357.9415*************** 0.1739
179 19.63 0.5884 90.4467*************** 0.3780
180 31.26 0.9372 475.8651*************** 0.2836
181 39.01 1.1696 6003.8973*************** 0.2401
182 41.21 1.2354 2659.3343*************** 0.1465
183 49.35 1.4794 607.0077*************** 0.7461
184 55.63 1.6677 58.4516*************** 0.6071
185 64.04 1.9198 635.7600*************** 0.3326
186 65.61 1.9669 666.0066*************** 0.7499
187 67.28 2.0171 1937.4873*************** 0.4029
188 69.33 2.0783 8623.2685*************** 0.3964
189 69.65 2.0880 1867.4608*************** 0.4220
190 74.05 2.2201 4156.9556*************** 0.1555
191 74.84 2.2435 193.0180*************** 0.7442
192 75.94 2.2766 710.0147*************** 0.7484
193 77.02 2.3091 1803.2401*************** 0.6517
194 77.52 2.3241 671.2866*************** 0.5187
195 78.31 2.3476 1682.3869*************** 0.6369
196 80.41 2.4108 1424.5585*************** 0.7497
197 81.55 2.4449 1662.6669*************** 0.7414
198 82.94 2.4864 1403.0862*************** 0.7383
199 86.52 2.5937 1753.7196*************** 0.6472
200 87.24 2.6152 793.7830*************** 0.3679
201 89.68 2.6885 2684.1538*************** 0.7434
202 92.99 2.7877 312.3119*************** 0.7178
203 98.81 2.9622 2981.9086*************** 0.7386
204 99.30 2.9770 3538.4652*************** 0.7324
205 107.54 3.2240 440.1167*************** 0.7500
206 112.94 3.3858 2806.9418*************** 0.2748
207 113.92 3.4151 1880.9226*************** 0.7498
208 115.30 3.4566 83.2378*************** 0.7487
209 118.08 3.5399 1130.9778*************** 0.7498
210 120.03 3.5985 1006.7103*************** 0.3457
211 125.86 3.7732 1055.4236*************** 0.7346
212 128.08 3.8396 447.8482*************** 0.7291
213 129.96 3.8962 3929.5751*************** 0.7246
214 130.81 3.9216 391.3805*************** 0.7428
215 131.93 3.9551 6441.4909*************** 0.7328
216 133.51 4.0025 2050.8895*************** 0.7297
217 135.83 4.0722 254.5789*************** 0.6365
218 137.02 4.1079 5782.2789*************** 0.6374
219 141.64 4.246311372.0602*************** 0.3486
220 146.26 4.3849 21.2721*************** 0.5727
221 152.92 4.5843 1047.6231*************** 0.1310
222 158.45 4.7502 383.0275*************** 0.7102
223 159.89 4.7933 5368.2721*************** 0.5941
224 162.09 4.8594 35.6921*************** 0.6589
225 163.09 4.8892 813.5017*************** 0.6195
226 164.54 4.9327 203.2930*************** 0.3525
227 165.83 4.9715 6263.7737*************** 0.5191
228 169.91 5.0937 1441.9013*************** 0.6463
229 172.60 5.1745 323.1890*************** 0.4530
230 174.73 5.2384 285.9964*************** 0.7454
231 175.29 5.2550 806.1708*************** 0.7405
232 177.57 5.3235 150.4524*************** 0.5523
233 179.26 5.3742 2249.5089*************** 0.7484
234 181.30 5.4352 303.4893*************** 0.7403
235 182.65 5.4756 8458.6604*************** 0.6058
236 186.46 5.5898 567.0332*************** 0.7495
237 188.49 5.6509 1997.8434*************** 0.7208
238 193.00 5.7861 688.2858*************** 0.7352
239 197.94 5.9342 1593.4680*************** 0.6522
240 201.32 6.0355 21.1687*************** 0.4751
241 210.03 6.2966 1839.7672*************** 0.7496
242 212.67 6.3757 1603.9701*************** 0.7494
243 214.36 6.4264 299.8187*************** 0.7242
244 220.82 6.6201 56.4179*************** 0.7310
245 226.25 6.7828 288.7104*************** 0.1962
246 231.71 6.9465 1031.7040*************** 0.6474
247 243.89 7.3117 1032.6423*************** 0.6519
248 248.55 7.4512 7542.9721*************** 0.1987
249 255.64 7.6638 93.6736*************** 0.7379
250 274.52 8.2298 1740.8067*************** 0.1946
251 281.71 8.4453 199.2859*************** 0.4102
252 287.92 8.6317 1.16428121420850.8838 0.7258
253 295.08 8.8462 2.6657*************** 0.7480
254 303.96 9.1124 2222.2475*************** 0.1539
255 316.43 9.4862 738.6662*************** 0.1514
256 343.07 10.2851 1490.4939*************** 0.7500
257 359.26 10.7705 180.6403*************** 0.6787
258 368.97 11.0614 3161.9577*************** 0.5088
259 385.38 11.553432572.5276*************** 0.1572
260 406.76 12.1943 6163.9637*************** 0.5871
261 412.97 12.3806 2416.7362*************** 0.7482
262 417.63 12.5202 2272.3645*************** 0.5819
263 428.48 12.8454 190.4401*************** 0.7499
264 433.37 12.9921 83.1272*************** 0.7490
265 435.93 13.0688 1117.7531*************** 0.7479
266 449.07 13.4627 175.9807*************** 0.7483
267 451.40 13.5326 1706.7300*************** 0.3366
268 470.59 14.1081 719.8273*************** 0.7406
269 478.59 14.3478 1955.5407*************** 0.6849
270 492.45 14.7632 1459.3563*************** 0.7269
271 503.17 15.0846 1378.9149*************** 0.7390
272 504.32 15.1190 6478.5692*************** 0.1418
273 534.75 16.0314 116.5892*************** 0.7059
274 592.23 17.7545 1777.0001*************** 0.5924
275 612.93 18.3751 243.2075*************** 0.6753
276 621.30 18.6260 33.0899*************** 0.3610
277 630.99 18.9165 3323.9444*************** 0.1306
278 636.84 19.0920 2000.8642*************** 0.2499
279 683.07 20.4779 1154.1763*************** 0.7269
280 696.15 20.8701 200.8911*************** 0.7484
281 726.08 21.7675 1713.9863*************** 0.1416
282 742.02 22.2451 148.7457*************** 0.7409
283 1037.97 31.1176 2403.1520*************** 0.3929
284 1095.05 32.8286 1010.1930*************** 0.7384
285 1104.34 33.1072 1372.0615*************** 0.6174
286 1113.38 33.3781 8147.5819*************** 0.1476
287 1127.19 33.7924 1001.2620*************** 0.1705
288 1133.18 33.9720 549.4285*************** 0.7498
289 1165.30 34.9349 1904.3201*************** 0.4040
290 1190.43 35.6881 69.4337*************** 0.7500
291 1195.39 35.8368 3664.4078*************** 0.7489
My pw.x input:
&CONTROL
calculation = 'scf'
title = 'Raman'
restart_mode = 'from_scratch'
outdir = './'
prefix = 'Raman'
wf_collect = .true.
verbosity = 'high'
tstress = .true.
tprnfor = .true.
/
&SYSTEM
ibrav = 0
nat= 97
ntyp= 4
ecutwfc = 50
ecutrho = 400
occupations = 'fixed'
nspin = 1
assume_isolated = '2D'
nosym = .true.
noinv = .true.
/
&ELECTRONS
electron_maxstep = 250
conv_thr = 1.0D-8
mixing_mode='plain'
mixing_beta = 0.5,
startingwfc='random',
/
&IONS
/
&CELL
/
ATOMIC_SPECIES
C 12.011 C.upf
N 14.007 N.upf
Fe 55.845 Fe.upf
O 15.999 O.upf
K_POINTS { automatic }
2 2 1 0.000000 0.000000 0.000000
CELL_PARAMETERS (angstrom)
14.871228218100 0.000000000000 0.000000000000
0.000000000000 16.973575592000 0.000000000000
0.000000000000 0.000000000000 20.000000000000
ATOMIC_POSITIONS (crystal)
C 0.127673786405 0.042356060272 0.502851116896
C 0.294519433594 0.042645836938 0.502783039521
C 0.460143050977 0.042727258498 0.502884531615
C 0.625725110338 0.042634427592 0.503578868243
C 0.792605836626 0.042331712172 0.503763897719
C 0.960156432571 0.042241117332 0.503261048250
C 0.043699746536 0.166964166164 0.504056934476
C 0.127049268942 0.208736078814 0.504313838329
C 0.126376168350 0.292094789433 0.505396022905
C 0.043850715860 0.083560058044 0.503216108993
C 0.211007151902 0.168197089605 0.503638226194
C 0.294159797383 0.210974170860 0.503705960279
C 0.293416192991 0.295024217532 0.504145673460
C 0.211095620707 0.084269170941 0.502975559729
C 0.377670438033 0.169881260894 0.503061985742
C 0.460098935414 0.213668361892 0.502955480940
C 0.460088895694 0.299202492433 0.502356261310
C 0.377524902542 0.085321163600 0.502873232172
C 0.542553143650 0.169894787975 0.503505919511
C 0.626092958105 0.210993754149 0.504455996437
C 0.626842543649 0.295023308260 0.505314265794
C 0.542731651922 0.085362522613 0.503293894531
C 0.709233915987 0.168190836377 0.504497424151
C 0.793240342764 0.208713852934 0.505133271172
C 0.793972931315 0.292055773983 0.506371471558
C 0.709149246259 0.084242639311 0.503930485659
C 0.876598312628 0.166945620504 0.504556116342
C 0.960143889605 0.208271394721 0.504878095665
C 0.960187518636 0.291752248710 0.506206209179
C 0.876446164413 0.083539675546 0.503773983970
C 0.042566233067 0.416831763816 0.507498465116
C 0.124594412929 0.459000209609 0.507062936920
C 0.043018034608 0.333453671369 0.506487348719
C 0.288861198289 0.542181277037 0.503822483554
C 0.207202104317 0.417444240605 0.505842997474
C 0.207245391939 0.583571635289 0.505664463145
C 0.208828692928 0.334197724171 0.505202253765
C 0.375300039674 0.340336764908 0.502405654040
C 0.713226334760 0.417355145017 0.507879480857
C 0.713201106083 0.583541192787 0.507779397337
C 0.544958641260 0.340364945750 0.503833482124
C 0.795807417719 0.542033302549 0.508555841238
C 0.711479682349 0.334180867452 0.506678768438
C 0.877864544211 0.416798843430 0.508275507336
C 0.960225458267 0.458744159510 0.508276367260
C 0.960240269427 0.542341578460 0.508205487113
C 0.877333670083 0.333429895455 0.507083163325
C 0.043041900436 0.667625874977 0.506332050824
C 0.126402889452 0.708952474289 0.505162999297
C 0.127074937316 0.792310687985 0.504052227895
C 0.042594126162 0.584259674345 0.507373680296
C 0.208832177352 0.666819400898 0.504934815109
C 0.293467852024 0.705930422669 0.503793047730
C 0.294210673248 0.789969144597 0.503303672082
C 0.375330234947 0.660544192869 0.502139980393
C 0.460114834171 0.701676184813 0.502080493548
C 0.460133520615 0.787221098030 0.502602835463
C 0.544965955846 0.660492043961 0.503608434012
C 0.626830852262 0.705872447790 0.505115836231
C 0.626085287566 0.789909905364 0.504227478397
C 0.711464372922 0.666749096828 0.506531874044
C 0.793940092154 0.708930655977 0.506213395948
C 0.793207817871 0.792279607170 0.504967135082
C 0.877321392737 0.667598061685 0.506940511232
C 0.960188209393 0.709303224607 0.506063915712
C 0.960148368619 0.792787964337 0.504721580541
C 0.877840538883 0.584222676360 0.508145952612
C 0.043843965952 0.917504382508 0.503152392254
C 0.127680414309 0.958690280735 0.502786796204
C 0.043718132493 0.834095293460 0.503885230529
C 0.211124816838 0.916752656967 0.502776225879
C 0.294549536674 0.958346177256 0.502672739812
C 0.211056908200 0.832806055393 0.503290873872
C 0.377563002015 0.915622547951 0.502670223251
C 0.460154443391 0.958226780382 0.502812800386
C 0.377716800929 0.831071184162 0.502706509189
C 0.542729049215 0.915575206668 0.503160996258
C 0.625696852613 0.958323209833 0.503508264731
C 0.542560168930 0.831007984103 0.503243086017
C 0.709121839459 0.916719669750 0.503788699459
C 0.792583178449 0.958662085159 0.503697256427
C 0.709190316159 0.832775739808 0.504316072057
C 0.876441627152 0.917491210664 0.503666546288
C 0.960150192746 0.958833471411 0.503222047820
C 0.876576042518 0.834075222048 0.504381782538
C 0.795817561922 0.458919665217 0.508613329208
C 0.124620274965 0.542070115763 0.506980608118
C 0.288846072442 0.458769240699 0.503917028121
C 0.631475859690 0.542164679107 0.506713614445
C 0.631477909028 0.458677779234 0.506792534057
N 0.370985856735 0.421636881263 0.500921279778
N 0.549465968707 0.421585464092 0.504110461676
N 0.371017047400 0.579251165322 0.500755636722
N 0.549469657067 0.579263250520 0.503956216662
Fe 0.461041695981 0.500388031838 0.488380902358
O 0.467726671943 0.500124575828 0.399730498097
O 0.544844672387 0.499936873997 0.369698473841
my ph.x input:
&inputph
prefix = 'Raman'
outdir = './'
tr2_ph = 1.0D-12
fildyn = 'Raman.dyn'
epsil=.false.,
trans=.true.,
asr=.true.
lraman = .true.
nat_todo = 7
alpha_mix = 0.3
/
0.0 0.0 0.0
91 92 93 94 95 96 97
Thanks in advance for your support!
Best regards,
Clarence
CityUHK
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