element(s): ['N', 'O'] AFLOW prototype label: A2B3_oP20_19_2a_3a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['5.4257', '1.2120648', '1.7639199', '0.36325359', '0.027952122', '0.66350131', '0.072201131', '0.85793143', '0.63365299', '0.39451995', '0.11385325', '0.56045104', '0.97092952', '0.89062966', '0.5220681', '0.015982213', '0.73861701', '0.72659956'] Parameter values for parameter set 1: ['5.3017', '1.2664806', '1.7030198', '0.40149825', '0.35959026', '0.1254091', '0.079177793', '0.49936791', '0.15554839', '0.060236676', '0.60857432', '0.058190898', '0.47138086', '0.23782935', '0.21731142', '0.50546474', '0.41045029', '0.0105542'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.36325359 0.02795212 0.66350131] [0.07220113 0.85793143 0.63365299] [0.39451995 0.11385325 0.56045104] [0.97092952 0.89062966 0.5220681 ] [0.01598221 0.73861701 0.72659956]] spacegroup = 19 cell = [[5.4257, 0, 0], [0, 6.5763, 0], [0, 0, 9.5705]] ========================================= Step Time Energy fmax BFGS: 0 13:45:58 46.853073 399.1746 BFGS: 1 13:45:58 -59.211282 91.5971 BFGS: 2 13:45:58 -83.089271 119.8818 BFGS: 3 13:45:58 -94.347296 99.6375 BFGS: 4 13:45:58 -105.732472 80.7766 BFGS: 5 13:45:58 -116.105824 67.1669 BFGS: 6 13:45:58 -125.291222 51.0219 BFGS: 7 13:45:58 -132.263144 29.1387 BFGS: 8 13:45:58 -136.677702 14.3879 BFGS: 9 13:45:58 -137.389217 7.2067 BFGS: 10 13:45:58 -137.660901 3.1855 BFGS: 11 13:45:58 -138.010647 3.7217 BFGS: 12 13:45:58 -138.530987 4.7663 BFGS: 13 13:45:58 -138.977459 6.8124 BFGS: 14 13:45:58 -139.399551 8.1704 BFGS: 15 13:45:58 -139.827484 9.1339 BFGS: 16 13:45:58 -140.270741 9.9684 BFGS: 17 13:45:58 -140.723326 10.7805 BFGS: 18 13:45:58 -141.230983 11.5824 BFGS: 19 13:45:58 -141.881741 12.2823 BFGS: 20 13:45:58 -142.814993 12.8191 BFGS: 21 13:45:58 -144.194444 13.1787 BFGS: 22 13:45:58 -146.098249 13.3540 BFGS: 23 13:45:58 -148.212559 13.9290 BFGS: 24 13:45:58 -150.317637 15.4142 BFGS: 25 13:45:58 -152.129135 16.8148 BFGS: 26 13:45:58 -154.150579 18.0234 BFGS: 27 13:45:58 -156.141295 18.9342 BFGS: 28 13:45:58 -157.769368 19.7735 BFGS: 29 13:45:58 -158.973650 20.7571 BFGS: 30 13:45:58 -160.143779 21.6343 BFGS: 31 13:45:58 -161.348978 22.4188 BFGS: 32 13:45:58 -162.541797 23.2998 BFGS: 33 13:45:58 -163.743792 24.2486 BFGS: 34 13:45:58 -165.024500 25.2479 BFGS: 35 13:45:58 -166.465567 26.2600 BFGS: 36 13:45:58 -168.156350 27.2141 BFGS: 37 13:45:58 -170.199929 28.0164 BFGS: 38 13:45:58 -172.670281 28.4867 BFGS: 39 13:45:58 -175.334420 28.3336 BFGS: 40 13:45:58 -177.881866 27.4806 BFGS: 41 13:45:58 -179.946926 26.4574 BFGS: 42 13:45:58 -181.648683 26.0866 BFGS: 43 13:45:58 -183.232217 26.0264 BFGS: 44 13:45:58 -184.763493 26.0254 BFGS: 45 13:45:58 -186.267877 26.0064 BFGS: 46 13:45:58 -187.756008 25.9496 BFGS: 47 13:45:58 -189.232513 25.8423 BFGS: 48 13:45:58 -190.697398 25.6963 BFGS: 49 13:45:58 -192.155097 25.5050 BFGS: 50 13:45:58 -193.606551 25.2698 BFGS: 51 13:45:58 -195.052110 24.9933 BFGS: 52 13:45:58 -196.492542 24.6773 BFGS: 53 13:45:59 -197.927752 24.3296 BFGS: 54 13:45:59 -199.352720 23.9451 BFGS: 55 13:45:59 -200.769868 23.5313 BFGS: 56 13:45:59 -202.179902 23.0895 BFGS: 57 13:45:59 -203.584019 22.6221 BFGS: 58 13:45:59 -204.988155 22.1273 BFGS: 59 13:45:59 -206.389421 21.6136 BFGS: 60 13:45:59 -207.791945 21.0764 BFGS: 61 13:45:59 -209.195273 20.5187 BFGS: 62 13:45:59 -210.601471 19.9499 BFGS: 63 13:45:59 -212.024323 19.3963 BFGS: 64 13:45:59 -213.517980 18.8536 BFGS: 65 13:45:59 -215.117584 18.3428 BFGS: 66 13:45:59 -216.946473 17.8099 BFGS: 67 13:45:59 -218.991451 17.2863 BFGS: 68 13:46:00 -221.286011 16.7149 BFGS: 69 13:46:00 -223.695887 16.6918 BFGS: 70 13:46:00 -226.476522 16.2523 BFGS: 71 13:46:00 -229.267071 16.2138 BFGS: 72 13:46:00 -232.593354 15.6115 BFGS: 73 13:46:00 -236.135379 15.5370 BFGS: 74 13:46:00 -240.447295 14.6267 BFGS: 75 13:46:01 -245.215514 16.0472 BFGS: 76 13:46:01 -249.294201 15.2094 BFGS: 77 13:46:01 -251.617570 17.2592 BFGS: 78 13:46:01 -253.569749 17.8814 BFGS: 79 13:46:01 -255.377323 19.3751 BFGS: 80 13:46:01 -257.187477 20.3329 BFGS: 81 13:46:02 -258.917607 21.5740 BFGS: 82 13:46:02 -260.640455 22.6310 BFGS: 83 13:46:02 -262.382844 23.7849 BFGS: 84 13:46:02 -264.159697 24.9899 BFGS: 85 13:46:02 -265.986201 26.2334 BFGS: 86 13:46:03 -267.852132 27.5400 BFGS: 87 13:46:03 -269.770145 28.8558 BFGS: 88 13:46:03 -271.730953 30.1873 BFGS: 89 13:46:03 -273.743693 31.4904 BFGS: 90 13:46:03 -275.781968 32.7617 BFGS: 91 13:46:03 -277.848616 33.9358 BFGS: 92 13:46:04 -279.900157 34.9911 BFGS: 93 13:46:04 -281.951653 35.8260 BFGS: 94 13:46:04 -283.976370 36.6742 BFGS: 95 13:46:04 -286.008900 37.1340 BFGS: 96 13:46:04 -287.969274 37.6354 BFGS: 97 13:46:04 -289.986713 37.4692 BFGS: 98 13:46:04 -291.874390 37.5700 BFGS: 99 13:46:05 -293.870511 36.7164 BFGS: 100 13:46:05 -295.735866 36.1731 BFGS: 101 13:46:05 -297.688636 34.7230 BFGS: 102 13:46:05 -299.575949 33.3570 BFGS: 103 13:46:05 -301.527183 31.2166 BFGS: 104 13:46:05 -303.442341 29.0547 BFGS: 105 13:46:06 -305.420904 26.1519 BFGS: 106 13:46:06 -307.423649 23.2140 BFGS: 107 13:46:06 -309.467844 19.4944 BFGS: 108 13:46:06 -311.613944 16.1412 BFGS: 109 13:46:06 -313.680966 13.2428 BFGS: 110 13:46:06 -315.834596 13.1074 BFGS: 111 13:46:07 -317.857786 12.9075 BFGS: 112 13:46:07 -319.928107 12.7909 BFGS: 113 13:46:07 -321.980412 12.7042 BFGS: 114 13:46:07 -324.030598 12.9716 BFGS: 115 13:46:07 -326.035084 14.6285 BFGS: 116 13:46:07 -327.961704 16.0536 BFGS: 117 13:46:08 -329.749930 17.2090 BFGS: 118 13:46:08 -331.371789 18.1140 BFGS: 119 13:46:08 -332.820168 18.7642 BFGS: 120 13:46:08 -334.122130 19.2057 BFGS: 121 13:46:08 -335.310509 19.4516 BFGS: 122 13:46:09 -336.423132 19.5507 BFGS: 123 13:46:09 -337.480957 19.5436 BFGS: 124 13:46:09 -338.497525 19.4525 BFGS: 125 13:46:09 -339.486802 19.2987 BFGS: 126 13:46:09 -340.457038 19.0973 BFGS: 127 13:46:09 -341.414117 18.8602 BFGS: 128 13:46:10 -342.363039 18.5973 BFGS: 129 13:46:10 -343.310309 18.3178 BFGS: 130 13:46:10 -344.267376 18.0710 BFGS: 131 13:46:10 -345.256248 17.8550 BFGS: 132 13:46:11 -346.256496 17.6842 BFGS: 133 13:46:11 -347.283373 17.5757 BFGS: 134 13:46:11 -348.349850 17.5477 BFGS: 135 13:46:11 -349.512846 17.5693 BFGS: 136 13:46:11 -350.786825 17.6762 BFGS: 137 13:46:12 -352.244662 17.8166 BFGS: 138 13:46:12 -353.789138 18.0097 BFGS: 139 13:46:12 -355.431660 18.2090 BFGS: 140 13:46:12 -357.140874 18.4306 BFGS: 141 13:46:12 -358.924185 18.6468 BFGS: 142 13:46:12 -360.763394 18.8580 BFGS: 143 13:46:13 -362.657299 19.0433 BFGS: 144 13:46:13 -364.587801 19.1894 BFGS: 145 13:46:13 -366.544709 19.2918 BFGS: 146 13:46:13 -368.513094 19.3402 BFGS: 147 13:46:13 -370.481445 19.3375 BFGS: 148 13:46:14 -372.440102 19.2761 BFGS: 149 13:46:14 -374.371482 19.1775 BFGS: 150 13:46:14 -376.273340 19.0447 BFGS: 151 13:46:14 -378.138477 18.9108 BFGS: 152 13:46:14 -379.967698 18.7890 BFGS: 153 13:46:15 -381.770873 18.7884 BFGS: 154 13:46:15 -383.566371 19.1989 BFGS: 155 13:46:15 -385.361687 19.6132 BFGS: 156 13:46:15 -387.169424 20.0343 BFGS: 157 13:46:16 -388.999456 20.4688 BFGS: 158 13:46:16 -390.849951 20.9085 BFGS: 159 13:46:16 -392.729666 21.3498 BFGS: 160 13:46:16 -394.636782 21.8029 BFGS: 161 13:46:17 -396.571989 22.2477 BFGS: 162 13:46:17 -398.534759 22.6969 BFGS: 163 13:46:17 -400.525815 23.1507 BFGS: 164 13:46:17 -402.543455 23.6078 BFGS: 165 13:46:18 -404.593360 24.0575 BFGS: 166 13:46:18 -406.672154 24.5151 BFGS: 167 13:46:18 -408.782866 24.9801 BFGS: 168 13:46:18 -410.916215 25.4175 BFGS: 169 13:46:19 -413.088065 25.8795 BFGS: 170 13:46:19 -415.283913 26.3243 BFGS: 171 13:46:19 -417.518836 26.7839 BFGS: 172 13:46:19 -419.780822 27.2109 BFGS: 173 13:46:19 -422.087977 27.6708 BFGS: 174 13:46:20 -424.417913 28.0821 BFGS: 175 13:46:20 -426.797121 28.5646 BFGS: 176 13:46:20 -429.187886 28.9758 BFGS: 177 13:46:20 -431.647686 29.4710 BFGS: 178 13:46:20 -434.095957 29.7982 BFGS: 179 13:46:20 -436.673239 30.4245 BFGS: 180 13:46:21 -439.105371 30.4597 BFGS: 181 13:46:21 -441.285695 29.6924 BFGS: 182 13:46:21 -444.021778 30.3754 BFGS: 183 13:46:21 -446.652037 30.6825 BFGS: 184 13:46:22 -449.450368 31.2655 BFGS: 185 13:46:22 -452.145388 31.5204 BFGS: 186 13:46:22 -455.163334 32.4090 BFGS: 187 13:46:22 -458.268843 33.4212 BFGS: 188 13:46:23 -461.191408 33.7489 BFGS: 189 13:46:23 -464.192489 34.1243 BFGS: 190 13:46:23 -467.211857 34.3607 BFGS: 191 13:46:24 -470.329971 34.6613 BFGS: 192 13:46:24 -473.475486 34.8213 BFGS: 193 13:46:24 -476.754706 35.1227 BFGS: 194 13:46:24 -480.027713 35.1654 BFGS: 195 13:46:25 -483.580389 35.6610 BFGS: 196 13:46:25 -487.094655 36.0179 BFGS: 197 13:46:25 -490.578367 36.3301 BFGS: 198 13:46:26 -493.877008 36.6177 BFGS: 199 13:46:26 -496.665921 36.7624 BFGS: 200 13:46:26 -499.350339 36.5313 BFGS: 201 13:46:27 -502.070924 36.1702 BFGS: 202 13:46:27 -504.885197 35.7979 BFGS: 203 13:46:27 -507.781007 35.3783 BFGS: 204 13:46:27 -510.767325 34.9416 BFGS: 205 13:46:28 -513.843511 34.4742 BFGS: 206 13:46:28 -517.005897 33.9712 BFGS: 207 13:46:28 -520.252132 33.4908 BFGS: 208 13:46:28 -523.571303 32.9070 BFGS: 209 13:46:28 -526.977890 32.3312 BFGS: 210 13:46:29 -530.462424 31.7073 BFGS: 211 13:46:29 -534.022520 31.0626 BFGS: 212 13:46:29 -537.655605 30.3754 BFGS: 213 13:46:30 -541.369560 29.6675 BFGS: 214 13:46:30 -545.159360 28.9642 BFGS: 215 13:46:30 -549.023815 28.2022 BFGS: 216 13:46:30 -552.969032 27.4385 BFGS: 217 13:46:31 -556.985108 26.6479 BFGS: 218 13:46:31 -561.082045 25.7880 BFGS: 219 13:46:31 -565.272118 26.5291 BFGS: 220 13:46:31 -569.405753 28.1019 BFGS: 221 13:46:32 -573.310573 29.6199 BFGS: 222 13:46:32 -576.988505 31.0059 BFGS: 223 13:46:32 -580.430175 32.2786 BFGS: 224 13:46:32 -583.656911 33.3744 BFGS: 225 13:46:33 -586.670629 34.3852 BFGS: 226 13:46:33 -589.509034 35.1919 BFGS: 227 13:46:33 -592.181854 35.9623 BFGS: 228 13:46:33 -594.731127 36.5736 BFGS: 229 13:46:34 -597.158544 37.2093 BFGS: 230 13:46:34 -599.497184 37.6993 BFGS: 231 13:46:34 -601.749930 38.2567 BFGS: 232 13:46:34 -603.946046 38.7245 BFGS: 233 13:46:35 -606.082846 39.6661 BFGS: 234 13:46:35 -608.184197 40.4609 BFGS: 235 13:46:35 -610.232022 41.3001 BFGS: 236 13:46:35 -612.266507 41.9489 BFGS: 237 13:46:36 -614.257125 42.6901 BFGS: 238 13:46:36 -616.253827 43.2026 BFGS: 239 13:46:36 -618.204710 43.8666 BFGS: 240 13:46:37 -620.180149 44.2510 BFGS: 241 13:46:37 -622.112417 44.8350 BFGS: 242 13:46:37 -624.077697 45.1374 BFGS: 243 13:46:38 -626.004753 45.6171 BFGS: 244 13:46:38 -627.968119 45.8495 BFGS: 245 13:46:38 -629.904076 46.2133 BFGS: 246 13:46:39 -631.876489 46.7152 BFGS: 247 13:46:39 -633.830021 47.4671 BFGS: 248 13:46:40 -635.824465 48.1412 BFGS: 249 13:46:40 -637.810270 48.8997 BFGS: 250 13:46:40 -639.834978 49.6195 BFGS: 251 13:46:40 -641.860692 50.3788 BFGS: 252 13:46:41 -643.932244 51.1294 BFGS: 253 13:46:41 -646.006425 51.8983 BFGS: 254 13:46:41 -648.129162 52.6622 BFGS: 255 13:46:42 -650.253807 53.4293 BFGS: 256 13:46:42 -652.434524 54.2017 BFGS: 257 13:46:43 -654.611037 54.9298 BFGS: 258 13:46:43 -656.862976 55.6525 BFGS: 259 13:46:43 -659.095624 56.3009 BFGS: 260 13:46:44 -661.423003 56.9297 BFGS: 261 13:46:44 -663.717865 57.4365 BFGS: 262 13:46:44 -666.124372 57.9000 BFGS: 263 13:46:44 -668.505634 58.2505 BFGS: 264 13:46:45 -671.023931 58.6238 BFGS: 265 13:46:45 -673.544648 59.0293 BFGS: 266 13:46:46 -676.168054 59.4938 BFGS: 267 13:46:46 -678.777037 60.0044 BFGS: 268 13:46:46 -681.422286 60.5162 BFGS: 269 13:46:47 -684.025820 61.0675 BFGS: 270 13:46:47 -686.620833 61.6073 BFGS: 271 13:46:47 -689.124738 62.2292 BFGS: 272 13:46:48 -691.582871 62.8329 BFGS: 273 13:46:48 -693.943261 63.5574 BFGS: 274 13:46:48 -696.362477 64.1804 BFGS: 275 13:46:49 -698.785750 64.9304 BFGS: 276 13:46:49 -701.528873 65.4446 BFGS: 277 13:46:49 -704.472140 66.3044 BFGS: 278 13:46:50 -708.578031 67.2267 BFGS: 279 13:46:50 -713.492832 69.1163 BFGS: 280 13:46:50 -717.274024 70.5223 BFGS: 281 13:46:50 -720.722483 71.6800 BFGS: 282 13:46:51 -723.948008 72.8132 BFGS: 283 13:46:51 -727.081442 73.8657 BFGS: 284 13:46:52 -730.049061 74.8294 BFGS: 285 13:46:52 -732.928757 75.6773 BFGS: 286 13:46:52 -735.699444 76.3249 BFGS: 287 13:46:53 -738.443903 76.8567 BFGS: 288 13:46:53 -741.199306 77.0682 BFGS: 289 13:46:53 -744.007218 77.1506 BFGS: 290 13:46:54 -746.919074 76.7442 BFGS: 291 13:46:54 -749.889575 76.0736 BFGS: 292 13:46:54 -753.003388 74.7684 BFGS: 293 13:46:55 -756.142402 72.9667 BFGS: 294 13:46:55 -759.239023 70.5603 BFGS: 295 13:46:55 -762.057197 67.7342 BFGS: 296 13:46:55 -764.742460 64.5685 BFGS: 297 13:46:56 -767.283730 61.0338 BFGS: 298 13:46:56 -769.813234 57.3406 BFGS: 299 13:46:56 -772.316605 53.3901 BFGS: 300 13:46:57 -774.922990 49.4109 BFGS: 301 13:46:57 -777.577944 45.2533 BFGS: 302 13:46:58 -780.412972 41.1755 BFGS: 303 13:46:58 -783.330515 36.9443 BFGS: 304 13:46:58 -786.514104 37.2278 BFGS: 305 13:46:59 -789.844350 38.1373 BFGS: 306 13:46:59 -793.677754 38.2796 BFGS: 307 13:47:00 -797.736970 37.5557 BFGS: 308 13:47:00 -801.747604 39.6040 BFGS: 309 13:47:00 -805.889542 42.8002 BFGS: 310 13:47:01 -810.314031 45.4297 BFGS: 311 13:47:01 -814.895495 47.5492 BFGS: 312 13:47:01 -819.477554 49.1433 BFGS: 313 13:47:02 -823.737806 50.2395 BFGS: 314 13:47:02 -827.880215 51.0095 BFGS: 315 13:47:02 -832.063252 51.6229 BFGS: 316 13:47:03 -836.357357 52.0460 BFGS: 317 13:47:03 -840.827391 52.3426 BFGS: 318 13:47:03 -845.500653 52.4255 BFGS: 319 13:47:04 -850.425256 52.2993 BFGS: 320 13:47:04 -855.645769 51.9006 BFGS: 321 13:47:04 -861.282333 51.1057 BFGS: 322 13:47:05 -867.528910 49.5988 BFGS: 323 13:47:05 -873.326969 50.9136 BFGS: 324 13:47:05 -878.061346 51.0421 BFGS: 325 13:47:06 -882.403274 50.6357 BFGS: 326 13:47:06 -886.598421 50.7049 BFGS: 327 13:47:06 -890.779226 53.2482 BFGS: 328 13:47:07 -895.054160 55.6986 BFGS: 329 13:47:07 -899.463966 57.8539 BFGS: 330 13:47:07 -903.969186 59.2474 BFGS: 331 13:47:08 -908.012987 59.2475 BFGS: 332 13:47:08 -911.940300 56.7458 BFGS: 333 13:47:08 -916.322305 52.0841 BFGS: 334 13:47:09 -919.818916 50.2447 BFGS: 335 13:47:09 -925.024268 45.9233 BFGS: 336 13:47:09 -929.483252 44.8991 BFGS: 337 13:47:10 -934.005879 48.9007 BFGS: 338 13:47:10 -938.466993 48.0104 BFGS: 339 13:47:10 -942.227723 42.6044 BFGS: 340 13:47:10 -945.218307 35.0693 BFGS: 341 13:47:11 -947.993881 37.8410 BFGS: 342 13:47:11 -951.369569 37.7543 BFGS: 343 13:47:11 -953.515260 43.8061 BFGS: 344 13:47:12 -955.095087 38.4291 BFGS: 345 13:47:12 -956.682396 34.3833 BFGS: 346 13:47:13 -958.206536 30.3286 BFGS: 347 13:47:13 -959.699224 28.7104 BFGS: 348 13:47:13 -961.235508 27.8568 BFGS: 349 13:47:13 -962.830329 26.7299 BFGS: 350 13:47:14 -964.386769 25.1143 BFGS: 351 13:47:14 -965.876934 23.6642 BFGS: 352 13:47:14 -966.910882 22.2919 BFGS: 353 13:47:15 -967.702951 21.9668 BFGS: 354 13:47:15 -968.590306 21.6947 BFGS: 355 13:47:15 -969.540777 22.1129 BFGS: 356 13:47:16 -970.645332 22.3474 BFGS: 357 13:47:16 -971.984832 22.2511 BFGS: 358 13:47:17 -973.652986 21.9369 BFGS: 359 13:47:17 -975.757643 20.5402 BFGS: 360 13:47:17 -978.542723 16.6194 BFGS: 361 13:47:18 -980.604187 15.1787 BFGS: 362 13:47:18 -982.145894 11.7206 BFGS: 363 13:47:18 -983.005412 12.0763 BFGS: 364 13:47:18 -983.397837 11.8377 BFGS: 365 13:47:19 -983.824721 11.5154 BFGS: 366 13:47:19 -984.120404 12.3325 BFGS: 367 13:47:20 -984.589216 12.2677 BFGS: 368 13:47:20 -984.879940 11.5339 BFGS: 369 13:47:21 -985.302868 12.1767 BFGS: 370 13:47:21 -985.584102 12.6647 BFGS: 371 13:47:21 -985.937604 11.2524 BFGS: 372 13:47:22 -986.328917 9.3722 BFGS: 373 13:47:22 -986.713414 7.1310 BFGS: 374 13:47:23 -987.043223 7.1708 BFGS: 375 13:47:23 -987.237423 8.2851 BFGS: 376 13:47:23 -987.368973 8.0891 BFGS: 377 13:47:24 -987.521776 8.0899 BFGS: 378 13:47:24 -987.767978 9.1845 BFGS: 379 13:47:24 -988.200763 10.5554 BFGS: 380 13:47:25 -988.771978 11.8294 BFGS: 381 13:47:25 -989.276819 12.2689 BFGS: 382 13:47:26 -989.495073 11.9353 BFGS: 383 13:47:26 -989.587457 11.5918 BFGS: 384 13:47:26 -989.721538 11.2670 BFGS: 385 13:47:27 -989.906386 11.0611 BFGS: 386 13:47:27 -990.125576 11.0096 BFGS: 387 13:47:28 -990.259796 11.1056 BFGS: 388 13:47:28 -990.312325 11.1496 BFGS: 389 13:47:28 -990.334335 11.1458 BFGS: 390 13:47:29 -990.347188 11.1537 BFGS: 391 13:47:29 -990.352811 11.1495 BFGS: 392 13:47:29 -990.363145 11.1066 BFGS: 393 13:47:30 -990.366694 11.0960 BFGS: 394 13:47:30 -990.383381 11.0130 BFGS: 395 13:47:30 -990.409570 10.9288 BFGS: 396 13:47:30 -990.488397 10.7164 BFGS: 397 13:47:31 -990.678535 10.2865 BFGS: 398 13:47:31 -991.134951 9.4015 BFGS: 399 13:47:31 -991.977591 8.0557 BFGS: 400 13:47:32 -992.766814 6.9948 BFGS: 401 13:47:32 -993.556350 5.6613 BFGS: 402 13:47:32 -994.242298 3.8081 BFGS: 403 13:47:32 -994.645951 1.1384 BFGS: 404 13:47:33 -994.670203 0.5892 BFGS: 405 13:47:33 -994.674617 0.5079 BFGS: 406 13:47:33 -994.676314 0.3873 BFGS: 407 13:47:34 -994.676607 0.3680 BFGS: 408 13:47:34 -994.676782 0.3677 BFGS: 409 13:47:34 -994.676865 0.3894 BFGS: 410 13:47:35 -994.676905 0.4280 BFGS: 411 13:47:35 -994.676916 0.4363 BFGS: 412 13:47:36 -994.676946 0.4700 BFGS: 413 13:47:36 -994.676974 0.4845 BFGS: 414 13:47:36 -994.677101 0.5283 BFGS: 415 13:47:37 -994.677387 0.5951 BFGS: 416 13:47:37 -994.677969 0.6598 BFGS: 417 13:47:37 -994.680123 0.7872 BFGS: 418 13:47:38 -994.684088 0.8730 BFGS: 419 13:47:38 -994.690787 0.7873 BFGS: 420 13:47:38 -994.696678 0.4583 BFGS: 421 13:47:39 -994.698809 0.1481 BFGS: 422 13:47:39 -994.699123 0.0098 BFGS: 423 13:47:39 -994.699137 0.0033 BFGS: 424 13:47:40 -994.699137 0.0009 BFGS: 425 13:47:40 -994.699137 0.0002 BFGS: 426 13:47:40 -994.699137 0.0000 BFGS: 427 13:47:40 -994.699137 0.0000 BFGS: 428 13:47:41 -994.699137 0.0000 BFGS: 429 13:47:41 -994.699137 0.0000 BFGS: 430 13:47:41 -994.699137 0.0000 BFGS: 431 13:47:41 -994.699137 0.0000 BFGS: 432 13:47:41 -994.699137 0.0000 BFGS: 433 13:47:42 -994.699137 0.0000 BFGS: 434 13:47:42 -994.699137 0.0000 Minimization converged after 434 steps. Maximum force component: 1.8371566224795015e-08 eV/Angstrom Maximum stress component: 2.055312986285298e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.1998431 0.84682756 0.94684621] [0.3001569 0.15317244 0.44684621] [0.8001569 0.34682756 0.55315379] [0.6998431 0.65317244 0.05315379] [0.97664932 0.86761116 0.67617298] [0.52335068 0.13238884 0.17617298] [0.02335068 0.36761116 0.82382702] [0.47664932 0.63238884 0.32382702] [0.35067029 0.06665349 0.71862139] [0.14932971 0.93334651 0.21862139] [0.64932971 0.56665349 0.78137861] [0.85067029 0.43334651 0.28137861] [0.60919678 0.85292567 0.5608521 ] [0.89080322 0.14707433 0.0608521 ] [0.39080322 0.35292567 0.9391479 ] [0.10919678 0.64707433 0.4391479 ] [0.31655005 0.55872682 0.65197331] [0.18344995 0.44127318 0.15197331] [0.68344995 0.05872682 0.84802669] [0.81655005 0.94127318 0.34802669]] cellpar = Cell([3.2162852834511555, 2.3837303668376157, 4.719011652605253]) forces = [[ 7.33516767e-09 -1.83715662e-08 -8.97536414e-09] [-7.33516767e-09 1.83715662e-08 -8.97536414e-09] [-7.33516767e-09 -1.83715662e-08 8.97536414e-09] [ 7.33516767e-09 1.83715662e-08 8.97536414e-09] [-4.38832751e-09 9.90316062e-10 4.21354860e-10] [ 4.38832751e-09 -9.90316062e-10 4.21354860e-10] [ 4.38832751e-09 9.90316062e-10 -4.21354860e-10] [-4.38832751e-09 -9.90316062e-10 -4.21354860e-10] [-4.43766188e-09 -5.59546112e-09 -2.85458223e-09] [ 4.43766188e-09 5.59546112e-09 -2.85458223e-09] [ 4.43766188e-09 -5.59546112e-09 2.85458223e-09] [-4.43766188e-09 5.59546112e-09 2.85458223e-09] [ 3.43795491e-09 -1.33877230e-09 1.56537701e-08] [-3.43795491e-09 1.33877230e-09 1.56537701e-08] [-3.43795491e-09 -1.33877230e-09 -1.56537701e-08] [ 3.43795491e-09 1.33877230e-09 -1.56537701e-08] [-8.93939667e-09 8.82151359e-09 9.63690792e-09] [ 8.93939667e-09 -8.82151359e-09 9.63690792e-09] [ 8.93939667e-09 8.82151359e-09 -9.63690792e-09] [-8.93939667e-09 -8.82151359e-09 -9.63690792e-09]] stress = [-2.05531299e-09 8.16158276e-10 -1.12853470e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -49.7349568707373 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.40149825 0.35959026 0.1254091 ] [0.07917779 0.49936791 0.15554839] [0.06023668 0.60857432 0.0581909 ] [0.47138086 0.23782935 0.21731142] [0.50546474 0.41045029 0.0105542 ]] spacegroup = 19 cell = [[5.3017, 0, 0], [0, 6.7145, 0], [0, 0, 9.0289]] ========================================= Step Time Energy fmax BFGS: 0 13:47:44 46.508860 399.2924 BFGS: 1 13:47:44 -59.342131 90.4138 BFGS: 2 13:47:44 -82.939393 119.5570 BFGS: 3 13:47:44 -94.521739 98.7491 BFGS: 4 13:47:44 -107.419336 74.7811 BFGS: 5 13:47:44 -116.862654 60.2396 BFGS: 6 13:47:45 -125.797390 48.4990 BFGS: 7 13:47:45 -132.978016 36.8837 BFGS: 8 13:47:45 -136.489798 23.0068 BFGS: 9 13:47:45 -138.537349 14.0914 BFGS: 10 13:47:45 -139.807091 7.1368 BFGS: 11 13:47:45 -141.039161 3.2938 BFGS: 12 13:47:45 -142.127096 6.3055 BFGS: 13 13:47:45 -142.881696 9.8313 BFGS: 14 13:47:45 -144.975141 8.9242 BFGS: 15 13:47:45 -147.007908 9.4432 BFGS: 16 13:47:45 -148.968968 11.6521 BFGS: 17 13:47:45 -150.818778 14.4668 BFGS: 18 13:47:45 -152.443199 16.3214 BFGS: 19 13:47:45 -153.917923 17.4869 BFGS: 20 13:47:45 -155.292249 18.2050 BFGS: 21 13:47:45 -156.599132 18.6193 BFGS: 22 13:47:45 -157.864393 18.8252 BFGS: 23 13:47:45 -159.114079 18.8659 BFGS: 24 13:47:45 -160.375853 18.7629 BFGS: 25 13:47:45 -161.687010 18.5193 BFGS: 26 13:47:45 -163.093130 18.0785 BFGS: 27 13:47:45 -164.655440 17.3784 BFGS: 28 13:47:45 -166.432849 16.3004 BFGS: 29 13:47:45 -168.236870 14.9164 BFGS: 30 13:47:45 -169.966511 14.4213 BFGS: 31 13:47:45 -171.584631 13.9260 BFGS: 32 13:47:45 -173.092721 13.4461 BFGS: 33 13:47:45 -174.501669 13.6217 BFGS: 34 13:47:45 -175.844785 13.7346 BFGS: 35 13:47:45 -177.149622 13.8680 BFGS: 36 13:47:45 -178.443714 14.0307 BFGS: 37 13:47:45 -179.740873 14.0154 BFGS: 38 13:47:45 -181.081668 13.0461 BFGS: 39 13:47:45 -182.575962 12.3699 BFGS: 40 13:47:45 -184.220161 11.8374 BFGS: 41 13:47:45 -186.552317 11.4169 BFGS: 42 13:47:45 -189.414322 11.3860 BFGS: 43 13:47:46 -192.837333 11.5791 BFGS: 44 13:47:46 -197.010636 12.2415 BFGS: 45 13:47:46 -202.067002 13.1238 BFGS: 46 13:47:46 -208.159763 14.1410 BFGS: 47 13:47:46 -215.283939 14.7342 BFGS: 48 13:47:46 -222.828097 14.2777 BFGS: 49 13:47:46 -229.515036 14.1033 BFGS: 50 13:47:46 -233.087341 24.7866 BFGS: 51 13:47:46 -234.794332 22.2525 BFGS: 52 13:47:47 -236.302297 21.3000 BFGS: 53 13:47:47 -237.716526 20.2923 BFGS: 54 13:47:47 -239.057976 19.3341 BFGS: 55 13:47:47 -240.357607 18.3487 BFGS: 56 13:47:47 -241.638606 17.2991 BFGS: 57 13:47:47 -242.926283 16.1374 BFGS: 58 13:47:47 -244.231973 16.2464 BFGS: 59 13:47:47 -245.542252 16.4416 BFGS: 60 13:47:47 -246.848516 16.6460 BFGS: 61 13:47:47 -248.146148 16.8421 BFGS: 62 13:47:47 -249.432754 17.0329 BFGS: 63 13:47:47 -250.704887 17.1918 BFGS: 64 13:47:47 -251.965973 18.3743 BFGS: 65 13:47:47 -253.222991 21.6131 BFGS: 66 13:47:47 -254.478134 25.1313 BFGS: 67 13:47:47 -255.737369 28.8158 BFGS: 68 13:47:47 -257.005286 32.5481 BFGS: 69 13:47:47 -258.287452 36.2370 BFGS: 70 13:47:48 -259.584285 39.7436 BFGS: 71 13:47:48 -260.896440 43.0102 BFGS: 72 13:47:48 -262.221546 45.9185 BFGS: 73 13:47:48 -263.553697 48.3992 BFGS: 74 13:47:48 -264.886659 50.3765 BFGS: 75 13:47:48 -266.213096 51.7936 BFGS: 76 13:47:48 -267.522598 52.6623 BFGS: 77 13:47:48 -268.802021 52.8857 BFGS: 78 13:47:48 -270.049539 52.6680 BFGS: 79 13:47:48 -271.245239 51.7897 BFGS: 80 13:47:48 -272.406839 50.8728 BFGS: 81 13:47:48 -273.505481 49.1652 BFGS: 82 13:47:48 -274.590897 48.0668 BFGS: 83 13:47:48 -275.617000 45.9387 BFGS: 84 13:47:48 -276.637153 44.4419 BFGS: 85 13:47:48 -277.622429 42.3519 BFGS: 86 13:47:48 -278.603222 40.4032 BFGS: 87 13:47:48 -279.573896 38.0903 BFGS: 88 13:47:48 -280.549131 35.6219 BFGS: 89 13:47:48 -281.528195 32.7451 BFGS: 90 13:47:48 -282.541834 29.4489 BFGS: 91 13:47:48 -283.579848 25.5823 BFGS: 92 13:47:49 -284.754059 21.1317 BFGS: 93 13:47:49 -285.996191 18.4996 BFGS: 94 13:47:49 -287.307728 17.0692 BFGS: 95 13:47:49 -288.574301 16.2231 BFGS: 96 13:47:49 -289.841718 19.7573 BFGS: 97 13:47:49 -291.139656 23.7734 BFGS: 98 13:47:49 -292.471503 27.9404 BFGS: 99 13:47:49 -293.853033 31.8387 BFGS: 100 13:47:49 -295.290674 35.3779 BFGS: 101 13:47:49 -296.803752 38.3291 BFGS: 102 13:47:49 -298.383721 40.4810 BFGS: 103 13:47:49 -300.040830 41.4179 BFGS: 104 13:47:49 -301.728978 40.4481 BFGS: 105 13:47:49 -303.421022 36.6670 BFGS: 106 13:47:49 -304.828084 29.6847 BFGS: 107 13:47:49 -306.008332 25.4832 BFGS: 108 13:47:49 -307.126508 19.9890 BFGS: 109 13:47:49 -308.096847 18.1684 BFGS: 110 13:47:49 -308.940392 15.8045 BFGS: 111 13:47:49 -309.703038 14.0521 BFGS: 112 13:47:49 -310.403909 12.3919 BFGS: 113 13:47:49 -311.070672 10.8902 BFGS: 114 13:47:49 -311.710037 9.5756 BFGS: 115 13:47:49 -312.334257 8.4231 BFGS: 116 13:47:49 -312.946154 7.5763 BFGS: 117 13:47:49 -313.553346 7.0112 BFGS: 118 13:47:49 -314.156952 6.8700 BFGS: 119 13:47:49 -314.761501 7.0829 BFGS: 120 13:47:49 -315.372505 7.7865 BFGS: 121 13:47:49 -316.008617 8.4000 BFGS: 122 13:47:49 -316.662758 11.0688 BFGS: 123 13:47:49 -317.355229 12.5846 BFGS: 124 13:47:49 -318.122710 13.6692 BFGS: 125 13:47:49 -318.958528 14.7163 BFGS: 126 13:47:49 -319.873044 15.7764 BFGS: 127 13:47:50 -320.877089 16.7966 BFGS: 128 13:47:50 -321.981152 17.7556 BFGS: 129 13:47:50 -323.192255 18.6257 BFGS: 130 13:47:50 -324.517592 19.3953 BFGS: 131 13:47:50 -325.963752 20.0484 BFGS: 132 13:47:50 -327.530685 20.5944 BFGS: 133 13:47:50 -329.208676 21.0288 BFGS: 134 13:47:50 -330.973184 21.3372 BFGS: 135 13:47:50 -332.772294 21.5124 BFGS: 136 13:47:50 -334.523135 21.5764 BFGS: 137 13:47:50 -336.135426 21.5025 BFGS: 138 13:47:50 -337.549165 21.3549 BFGS: 139 13:47:50 -338.770182 21.1805 BFGS: 140 13:47:50 -339.838377 21.0224 BFGS: 141 13:47:50 -340.802026 20.8807 BFGS: 142 13:47:50 -341.694668 20.7786 BFGS: 143 13:47:50 -342.541156 20.6754 BFGS: 144 13:47:50 -343.352684 20.5965 BFGS: 145 13:47:50 -344.141751 20.4870 BFGS: 146 13:47:50 -344.908700 20.4108 BFGS: 147 13:47:50 -345.662812 20.2708 BFGS: 148 13:47:50 -346.398928 20.1965 BFGS: 149 13:47:50 -347.127982 20.0266 BFGS: 150 13:47:50 -347.840855 19.9559 BFGS: 151 13:47:50 -348.551095 19.7809 BFGS: 152 13:47:50 -349.249610 19.6861 BFGS: 153 13:47:50 -349.946317 19.5239 BFGS: 154 13:47:50 -350.637784 19.3929 BFGS: 155 13:47:50 -351.328953 19.2389 BFGS: 156 13:47:50 -352.019793 19.0805 BFGS: 157 13:47:50 -352.711750 18.8950 BFGS: 158 13:47:50 -353.403780 18.6945 BFGS: 159 13:47:51 -354.095906 18.4771 BFGS: 160 13:47:51 -354.778665 18.2809 BFGS: 161 13:47:51 -355.469581 17.9917 BFGS: 162 13:47:51 -356.162743 17.6650 BFGS: 163 13:47:51 -356.857838 17.3121 BFGS: 164 13:47:51 -357.556177 16.9274 BFGS: 165 13:47:51 -358.260235 16.5030 BFGS: 166 13:47:51 -358.972687 16.0369 BFGS: 167 13:47:51 -359.695198 15.5414 BFGS: 168 13:47:51 -360.421129 15.0372 BFGS: 169 13:47:51 -361.139299 14.5707 BFGS: 170 13:47:51 -361.849105 14.1069 BFGS: 171 13:47:51 -362.549835 13.6385 BFGS: 172 13:47:51 -363.241149 13.1641 BFGS: 173 13:47:51 -363.923607 13.5996 BFGS: 174 13:47:51 -364.598019 14.6154 BFGS: 175 13:47:51 -365.265168 15.6487 BFGS: 176 13:47:51 -365.925843 16.6993 BFGS: 177 13:47:51 -366.580583 17.7732 BFGS: 178 13:47:51 -367.229600 18.8709 BFGS: 179 13:47:51 -367.873000 19.9822 BFGS: 180 13:47:51 -368.510857 21.1125 BFGS: 181 13:47:51 -369.143856 22.2549 BFGS: 182 13:47:51 -369.772988 23.4120 BFGS: 183 13:47:51 -370.397927 24.5945 BFGS: 184 13:47:52 -371.020771 25.7969 BFGS: 185 13:47:52 -371.640662 27.0185 BFGS: 186 13:47:52 -372.258956 28.2566 BFGS: 187 13:47:52 -372.876785 29.5130 BFGS: 188 13:47:52 -373.495048 30.7780 BFGS: 189 13:47:52 -374.114567 32.0619 BFGS: 190 13:47:52 -374.735611 33.3685 BFGS: 191 13:47:52 -375.361859 34.6832 BFGS: 192 13:47:52 -375.996018 35.9905 BFGS: 193 13:47:52 -376.642907 37.2921 BFGS: 194 13:47:52 -377.314117 38.5245 BFGS: 195 13:47:52 -378.013482 39.7203 BFGS: 196 13:47:52 -378.746592 40.8003 BFGS: 197 13:47:52 -379.521843 41.8174 BFGS: 198 13:47:53 -380.339690 42.7021 BFGS: 199 13:47:53 -381.204570 43.5438 BFGS: 200 13:47:53 -382.116040 44.2021 BFGS: 201 13:47:53 -383.076751 44.8818 BFGS: 202 13:47:53 -384.085779 45.3047 BFGS: 203 13:47:53 -385.150521 45.9331 BFGS: 204 13:47:53 -386.205441 45.3901 BFGS: 205 13:47:53 -387.314959 45.3287 BFGS: 206 13:47:53 -388.404668 45.7864 BFGS: 207 13:47:53 -389.441651 45.2689 BFGS: 208 13:47:53 -390.498422 44.8922 BFGS: 209 13:47:53 -391.692213 44.9294 BFGS: 210 13:47:54 -392.912588 44.9676 BFGS: 211 13:47:54 -394.152554 44.9530 BFGS: 212 13:47:54 -395.421267 44.8863 BFGS: 213 13:47:54 -396.729447 44.7538 BFGS: 214 13:47:54 -398.082322 44.5669 BFGS: 215 13:47:54 -399.497281 44.3134 BFGS: 216 13:47:54 -401.001027 44.0006 BFGS: 217 13:47:54 -402.603266 43.6108 BFGS: 218 13:47:54 -404.326863 43.1444 BFGS: 219 13:47:54 -406.221357 42.5729 BFGS: 220 13:47:54 -408.327636 41.8890 BFGS: 221 13:47:54 -410.692678 41.0841 BFGS: 222 13:47:54 -413.379130 40.1276 BFGS: 223 13:47:54 -416.524673 38.9871 BFGS: 224 13:47:55 -419.799387 37.7852 BFGS: 225 13:47:55 -423.166696 36.5540 BFGS: 226 13:47:55 -426.588261 35.3489 BFGS: 227 13:47:55 -430.022452 34.2343 BFGS: 228 13:47:55 -432.958204 33.4097 BFGS: 229 13:47:55 -435.084508 32.9739 BFGS: 230 13:47:55 -438.644655 31.8339 BFGS: 231 13:47:55 -440.264437 31.5833 BFGS: 232 13:47:55 -443.556430 30.2211 BFGS: 233 13:47:55 -445.656657 30.1318 BFGS: 234 13:47:55 -448.486554 29.9368 BFGS: 235 13:47:55 -451.862793 29.3152 BFGS: 236 13:47:55 -455.285176 28.5590 BFGS: 237 13:47:56 -458.724929 27.7786 BFGS: 238 13:47:56 -462.167912 27.0105 BFGS: 239 13:47:56 -465.597669 26.2799 BFGS: 240 13:47:56 -468.997203 25.6021 BFGS: 241 13:47:56 -472.343837 25.1438 BFGS: 242 13:47:56 -475.620493 24.8724 BFGS: 243 13:47:56 -478.818126 24.5137 BFGS: 244 13:47:56 -481.921335 24.8640 BFGS: 245 13:47:56 -484.933297 25.5066 BFGS: 246 13:47:56 -487.860522 26.0679 BFGS: 247 13:47:56 -490.699816 26.5799 BFGS: 248 13:47:56 -493.463034 27.0221 BFGS: 249 13:47:57 -496.156065 27.4059 BFGS: 250 13:47:57 -498.789104 27.7235 BFGS: 251 13:47:57 -501.373723 27.9858 BFGS: 252 13:47:57 -503.920507 28.1894 BFGS: 253 13:47:57 -506.440509 28.3144 BFGS: 254 13:47:57 -508.950942 28.4134 BFGS: 255 13:47:57 -511.458143 28.3895 BFGS: 256 13:47:57 -513.982833 28.3797 BFGS: 257 13:47:57 -516.531639 28.1964 BFGS: 258 13:47:57 -519.123335 28.0629 BFGS: 259 13:47:57 -521.769188 27.7316 BFGS: 260 13:47:58 -524.474344 27.4677 BFGS: 261 13:47:58 -527.262133 26.9896 BFGS: 262 13:47:58 -530.116848 26.5787 BFGS: 263 13:47:58 -533.076988 25.9476 BFGS: 264 13:47:58 -536.096045 25.3774 BFGS: 265 13:47:58 -539.260541 24.5139 BFGS: 266 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-1092.936808 24.5068 BFGS: 496 13:48:44 -1095.005759 24.0963 BFGS: 497 13:48:45 -1096.144916 21.9458 BFGS: 498 13:48:45 -1096.490041 20.9285 BFGS: 499 13:48:45 -1096.689839 21.4983 BFGS: 500 13:48:45 -1096.931126 22.0390 BFGS: 501 13:48:45 -1097.118069 22.7056 BFGS: 502 13:48:45 -1097.483803 23.3687 BFGS: 503 13:48:46 -1097.713653 23.1197 BFGS: 504 13:48:46 -1097.838259 22.4329 BFGS: 505 13:48:46 -1097.925062 22.0475 BFGS: 506 13:48:46 -1098.085136 21.6176 BFGS: 507 13:48:47 -1098.440393 21.0888 BFGS: 508 13:48:47 -1099.364714 20.4092 BFGS: 509 13:48:47 -1100.894065 19.7627 BFGS: 510 13:48:47 -1103.017782 18.9020 BFGS: 511 13:48:47 -1105.269408 17.6682 BFGS: 512 13:48:48 -1107.536925 15.9142 BFGS: 513 13:48:48 -1109.738413 13.7926 BFGS: 514 13:48:48 -1111.509590 11.8682 BFGS: 515 13:48:48 -1112.799820 8.6329 BFGS: 516 13:48:48 -1113.382228 3.9837 BFGS: 517 13:48:48 -1113.420553 3.4367 BFGS: 518 13:48:49 -1113.435820 3.6283 BFGS: 519 13:48:49 -1113.440296 3.8169 BFGS: 520 13:48:49 -1113.442177 3.8006 BFGS: 521 13:48:49 -1113.442917 3.7488 BFGS: 522 13:48:49 -1113.443284 3.7275 BFGS: 523 13:48:49 -1113.443442 3.7195 BFGS: 524 13:48:50 -1113.443511 3.7293 BFGS: 525 13:48:50 -1113.443534 3.7366 BFGS: 526 13:48:50 -1113.443563 3.7562 BFGS: 527 13:48:50 -1113.443577 3.7627 BFGS: 528 13:48:50 -1113.443640 3.7838 BFGS: 529 13:48:50 -1113.443753 3.8052 BFGS: 530 13:48:51 -1113.444109 3.8455 BFGS: 531 13:48:51 -1113.444956 3.9017 BFGS: 532 13:48:51 -1113.447298 3.9930 BFGS: 533 13:48:51 -1113.453201 4.1241 BFGS: 534 13:48:51 -1113.468690 4.3052 BFGS: 535 13:48:51 -1113.507007 4.5008 BFGS: 536 13:48:51 -1113.596217 4.5522 BFGS: 537 13:48:52 -1113.766126 4.0510 BFGS: 538 13:48:52 -1113.984761 3.2793 BFGS: 539 13:48:52 -1114.118098 1.7699 BFGS: 540 13:48:52 -1114.152157 0.5170 BFGS: 541 13:48:52 -1114.155384 0.5300 BFGS: 542 13:48:52 -1114.155677 0.5600 BFGS: 543 13:48:52 -1114.156054 0.5977 BFGS: 544 13:48:52 -1114.156369 0.6105 BFGS: 545 13:48:53 -1114.157566 0.6317 BFGS: 546 13:48:53 -1114.159912 0.6298 BFGS: 547 13:48:53 -1114.164948 0.5660 BFGS: 548 13:48:53 -1114.171788 0.4014 BFGS: 549 13:48:53 -1114.177114 0.2818 BFGS: 550 13:48:54 -1114.178666 0.2310 BFGS: 551 13:48:54 -1114.178816 0.2177 BFGS: 552 13:48:54 -1114.178828 0.2140 BFGS: 553 13:48:54 -1114.178834 0.2094 BFGS: 554 13:48:54 -1114.178836 0.2077 BFGS: 555 13:48:55 -1114.178837 0.2053 BFGS: 556 13:48:55 -1114.178798 0.1996 BFGS: 557 13:48:55 -1114.178838 0.2056 BFGS: 558 13:48:55 -1114.178838 0.2060 BFGS: 559 13:48:55 -1114.178839 0.2077 BFGS: 560 13:48:55 -1114.178839 0.2076 BFGS: 561 13:48:55 -1114.178839 0.2071 BFGS: 562 13:48:55 -1114.178840 0.2061 BFGS: 563 13:48:56 -1114.178842 0.2039 BFGS: 564 13:48:56 -1114.178849 0.2000 BFGS: 565 13:48:56 -1114.178865 0.1930 BFGS: 566 13:48:56 -1114.178906 0.1806 BFGS: 567 13:48:57 -1114.179011 0.1787 BFGS: 568 13:48:57 -1114.179263 0.2024 BFGS: 569 13:48:57 -1114.179801 0.2354 BFGS: 570 13:48:57 -1114.180668 0.2567 BFGS: 571 13:48:57 -1114.181385 0.1740 BFGS: 572 13:48:58 -1114.181716 0.0439 BFGS: 573 13:48:58 -1114.181747 0.0061 BFGS: 574 13:48:58 -1114.181748 0.0007 BFGS: 575 13:48:58 -1114.181748 0.0003 BFGS: 576 13:48:58 -1114.181748 0.0000 BFGS: 577 13:48:58 -1114.181748 0.0000 BFGS: 578 13:48:59 -1114.181748 0.0000 BFGS: 579 13:48:59 -1114.181748 0.0000 BFGS: 580 13:48:59 -1114.181748 0.0000 BFGS: 581 13:48:59 -1114.181748 0.0000 BFGS: 582 13:49:00 -1114.181748 0.0000 Minimization converged after 582 steps. Maximum force component: 7.132655358271096e-09 eV/Angstrom Maximum stress component: 1.2618722271847804e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[5.00000000e-01 3.71662920e-01 8.58875844e-01] [1.00000000e+00 6.28337080e-01 3.58875844e-01] [5.00000000e-01 8.71662920e-01 6.41124156e-01] [4.73820982e-12 1.28337080e-01 1.41124156e-01] [5.00000000e-01 3.78252010e-01 2.50579815e-01] [1.00000000e+00 6.21747990e-01 7.50579815e-01] [5.00000000e-01 8.78252010e-01 2.49420185e-01] [1.51745283e-12 1.21747990e-01 7.49420185e-01] [5.00000000e-01 3.89468350e-01 5.10313233e-02] [1.00000000e+00 6.10531650e-01 5.51031323e-01] [5.00000000e-01 8.89468350e-01 4.48968677e-01] [1.18816068e-12 1.10531650e-01 9.48968677e-01] [5.00000000e-01 8.67722488e-01 4.74127566e-02] [2.99861600e-13 1.32277512e-01 5.47412757e-01] [5.00000000e-01 3.67722488e-01 4.52587243e-01] [1.00000000e+00 6.32277512e-01 9.52587243e-01] [5.00000000e-01 8.71095880e-01 8.52439311e-01] [1.00000000e+00 1.28904120e-01 3.52439311e-01] [5.00000000e-01 3.71095880e-01 6.47560689e-01] [2.83974375e-12 6.28904120e-01 1.47560689e-01]] cellpar = Cell([1.3583902891708757, 3.692450556363451, 6.699059444233971]) forces = [[-7.13265536e-09 6.93412740e-09 -1.38994345e-09] [ 7.13265536e-09 -6.93412740e-09 -1.38994345e-09] [ 7.13265536e-09 6.93412740e-09 1.38994345e-09] [-7.13265536e-09 -6.93412740e-09 1.38994345e-09] [-2.56598118e-09 8.10142569e-10 3.25834949e-09] [ 2.56598118e-09 -8.10142569e-10 3.25834949e-09] [ 2.56598118e-09 8.10142569e-10 -3.25834949e-09] [-2.56598118e-09 -8.10142569e-10 -3.25834949e-09] [ 1.06768920e-09 3.13393288e-09 -4.49803031e-09] [-1.06768920e-09 -3.13393288e-09 -4.49803031e-09] [-1.06768920e-09 3.13393288e-09 4.49803031e-09] [ 1.06768920e-09 -3.13393288e-09 4.49803031e-09] [ 2.38002162e-09 -4.71501314e-10 1.90154976e-09] [-2.38002162e-09 4.71501314e-10 1.90154976e-09] [-2.38002162e-09 -4.71501314e-10 -1.90154976e-09] [ 2.38002162e-09 4.71501314e-10 -1.90154976e-09] [-2.61082389e-09 4.91320219e-10 -1.87710174e-09] [ 2.61082389e-09 -4.91320219e-10 -1.87710174e-09] [ 2.61082389e-09 4.91320219e-10 1.87710174e-09] [-2.61082389e-09 -4.91320219e-10 1.87710174e-09]] stress = [-9.51803859e-10 -1.26187223e-09 -1.09966286e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -55.70908739485592 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A2B3_oP20_19_2a_3a, while relaxed is A2B3_oP20_62_2c_3c. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.