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 11:49:24 46.853073 399.174589 BFGS: 1 11:49:24 -59.211282 91.597115 BFGS: 2 11:49:24 -83.089271 119.881783 BFGS: 3 11:49:24 -94.347296 99.637541 BFGS: 4 11:49:24 -105.732472 80.776560 BFGS: 5 11:49:24 -116.105824 67.166943 BFGS: 6 11:49:24 -125.291222 51.021884 BFGS: 7 11:49:25 -132.263144 29.138708 BFGS: 8 11:49:25 -136.677702 14.387906 BFGS: 9 11:49:25 -137.389217 7.206745 BFGS: 10 11:49:25 -137.660901 3.185519 BFGS: 11 11:49:25 -138.010647 3.721663 BFGS: 12 11:49:25 -138.530987 4.766313 BFGS: 13 11:49:25 -138.977459 6.812352 BFGS: 14 11:49:25 -139.399551 8.170435 BFGS: 15 11:49:25 -139.827484 9.133914 BFGS: 16 11:49:25 -140.270741 9.968370 BFGS: 17 11:49:25 -140.723326 10.780451 BFGS: 18 11:49:25 -141.230983 11.582352 BFGS: 19 11:49:25 -141.881741 12.282296 BFGS: 20 11:49:25 -142.814993 12.819119 BFGS: 21 11:49:25 -144.194444 13.178738 BFGS: 22 11:49:25 -146.098249 13.353989 BFGS: 23 11:49:25 -148.212559 13.928984 BFGS: 24 11:49:25 -150.317637 15.414196 BFGS: 25 11:49:25 -152.129135 16.814797 BFGS: 26 11:49:25 -154.150579 18.023406 BFGS: 27 11:49:25 -156.141295 18.934227 BFGS: 28 11:49:25 -157.769368 19.773506 BFGS: 29 11:49:25 -158.973650 20.757110 BFGS: 30 11:49:25 -160.143779 21.634266 BFGS: 31 11:49:25 -161.348978 22.418796 BFGS: 32 11:49:25 -162.541797 23.299762 BFGS: 33 11:49:25 -163.743792 24.248557 BFGS: 34 11:49:25 -165.024500 25.247868 BFGS: 35 11:49:26 -166.465567 26.260022 BFGS: 36 11:49:26 -168.156350 27.214137 BFGS: 37 11:49:26 -170.199929 28.016390 BFGS: 38 11:49:26 -172.670281 28.486707 BFGS: 39 11:49:26 -175.334420 28.333590 BFGS: 40 11:49:26 -177.881866 27.480561 BFGS: 41 11:49:26 -179.946926 26.457399 BFGS: 42 11:49:26 -181.648683 26.086567 BFGS: 43 11:49:26 -183.232217 26.026377 BFGS: 44 11:49:26 -184.763493 26.025409 BFGS: 45 11:49:26 -186.267877 26.006354 BFGS: 46 11:49:26 -187.756008 25.949575 BFGS: 47 11:49:26 -189.232513 25.842280 BFGS: 48 11:49:26 -190.697398 25.696275 BFGS: 49 11:49:26 -192.155097 25.505017 BFGS: 50 11:49:26 -193.606551 25.269771 BFGS: 51 11:49:27 -195.052110 24.993312 BFGS: 52 11:49:27 -196.492542 24.677253 BFGS: 53 11:49:27 -197.927752 24.329641 BFGS: 54 11:49:28 -199.352720 23.945113 BFGS: 55 11:49:28 -200.769868 23.531325 BFGS: 56 11:49:28 -202.179902 23.089524 BFGS: 57 11:49:29 -203.584019 22.622125 BFGS: 58 11:49:29 -204.988155 22.127287 BFGS: 59 11:49:29 -206.389421 21.613585 BFGS: 60 11:49:29 -207.791945 21.076444 BFGS: 61 11:49:30 -209.195273 20.518733 BFGS: 62 11:49:30 -210.601471 19.949895 BFGS: 63 11:49:30 -212.024323 19.396305 BFGS: 64 11:49:30 -213.517980 18.853574 BFGS: 65 11:49:30 -215.117584 18.342783 BFGS: 66 11:49:31 -216.946473 17.809895 BFGS: 67 11:49:31 -218.991451 17.286339 BFGS: 68 11:49:31 -221.286011 16.714915 BFGS: 69 11:49:32 -223.695887 16.691830 BFGS: 70 11:49:32 -226.476522 16.252282 BFGS: 71 11:49:32 -229.267071 16.213837 BFGS: 72 11:49:32 -232.593354 15.611517 BFGS: 73 11:49:32 -236.135379 15.537020 BFGS: 74 11:49:32 -240.447295 14.626737 BFGS: 75 11:49:33 -245.215514 16.047199 BFGS: 76 11:49:33 -249.294201 15.209373 BFGS: 77 11:49:34 -251.617570 17.259174 BFGS: 78 11:49:34 -253.569749 17.881388 BFGS: 79 11:49:34 -255.377323 19.375134 BFGS: 80 11:49:35 -257.187477 20.332923 BFGS: 81 11:49:35 -258.917607 21.573985 BFGS: 82 11:49:35 -260.640455 22.631014 BFGS: 83 11:49:36 -262.382844 23.784851 BFGS: 84 11:49:36 -264.159697 24.989903 BFGS: 85 11:49:36 -265.986201 26.233441 BFGS: 86 11:49:37 -267.852132 27.540025 BFGS: 87 11:49:37 -269.770145 28.855788 BFGS: 88 11:49:37 -271.730953 30.187271 BFGS: 89 11:49:38 -273.743693 31.490443 BFGS: 90 11:49:38 -275.781968 32.761739 BFGS: 91 11:49:38 -277.848616 33.935777 BFGS: 92 11:49:39 -279.900157 34.991135 BFGS: 93 11:49:39 -281.951653 35.825952 BFGS: 94 11:49:39 -283.976370 36.674155 BFGS: 95 11:49:39 -286.008900 37.133968 BFGS: 96 11:49:40 -287.969274 37.635446 BFGS: 97 11:49:40 -289.986713 37.469190 BFGS: 98 11:49:41 -291.874390 37.570049 BFGS: 99 11:49:41 -293.870511 36.716370 BFGS: 100 11:49:41 -295.735866 36.173104 BFGS: 101 11:49:42 -297.688636 34.723028 BFGS: 102 11:49:42 -299.575949 33.356994 BFGS: 103 11:49:42 -301.527183 31.216612 BFGS: 104 11:49:43 -303.442341 29.054727 BFGS: 105 11:49:43 -305.420904 26.151938 BFGS: 106 11:49:44 -307.423649 23.214029 BFGS: 107 11:49:44 -309.467844 19.494386 BFGS: 108 11:49:44 -311.613944 16.141212 BFGS: 109 11:49:44 -313.680966 13.242838 BFGS: 110 11:49:45 -315.834596 13.107396 BFGS: 111 11:49:45 -317.857786 12.907483 BFGS: 112 11:49:46 -319.928107 12.790942 BFGS: 113 11:49:46 -321.980412 12.704240 BFGS: 114 11:49:46 -324.030598 12.971624 BFGS: 115 11:49:46 -326.035084 14.628504 BFGS: 116 11:49:47 -327.961704 16.053587 BFGS: 117 11:49:47 -329.749930 17.208970 BFGS: 118 11:49:47 -331.371789 18.113977 BFGS: 119 11:49:48 -332.820168 18.764209 BFGS: 120 11:49:48 -334.122130 19.205741 BFGS: 121 11:49:48 -335.310509 19.451590 BFGS: 122 11:49:49 -336.423132 19.550713 BFGS: 123 11:49:49 -337.480957 19.543643 BFGS: 124 11:49:49 -338.497525 19.452533 BFGS: 125 11:49:50 -339.486802 19.298655 BFGS: 126 11:49:50 -340.457038 19.097341 BFGS: 127 11:49:50 -341.414117 18.860228 BFGS: 128 11:49:51 -342.363039 18.597298 BFGS: 129 11:49:51 -343.310309 18.317824 BFGS: 130 11:49:51 -344.267376 18.071010 BFGS: 131 11:49:52 -345.256248 17.855004 BFGS: 132 11:49:52 -346.256496 17.684234 BFGS: 133 11:49:52 -347.283373 17.575677 BFGS: 134 11:49:52 -348.349850 17.547726 BFGS: 135 11:49:52 -349.512846 17.569340 BFGS: 136 11:49:53 -350.786825 17.676184 BFGS: 137 11:49:53 -352.244662 17.816608 BFGS: 138 11:49:53 -353.789138 18.009745 BFGS: 139 11:49:53 -355.431660 18.209048 BFGS: 140 11:49:53 -357.140874 18.430605 BFGS: 141 11:49:53 -358.924185 18.646846 BFGS: 142 11:49:54 -360.763394 18.858025 BFGS: 143 11:49:54 -362.657299 19.043294 BFGS: 144 11:49:54 -364.587801 19.189377 BFGS: 145 11:49:55 -366.544709 19.291842 BFGS: 146 11:49:55 -368.513094 19.340195 BFGS: 147 11:49:56 -370.481445 19.337526 BFGS: 148 11:49:56 -372.440102 19.276088 BFGS: 149 11:49:57 -374.371482 19.177502 BFGS: 150 11:49:57 -376.273340 19.044743 BFGS: 151 11:49:58 -378.138477 18.910761 BFGS: 152 11:49:58 -379.967698 18.789012 BFGS: 153 11:49:58 -381.770873 18.788385 BFGS: 154 11:49:59 -383.566371 19.198878 BFGS: 155 11:49:59 -385.361687 19.613181 BFGS: 156 11:49:59 -387.169424 20.034258 BFGS: 157 11:50:00 -388.999456 20.468800 BFGS: 158 11:50:00 -390.849951 20.908541 BFGS: 159 11:50:00 -392.729666 21.349769 BFGS: 160 11:50:01 -394.636782 21.802868 BFGS: 161 11:50:01 -396.571989 22.247729 BFGS: 162 11:50:02 -398.534759 22.696882 BFGS: 163 11:50:02 -400.525815 23.150712 BFGS: 164 11:50:02 -402.543455 23.607768 BFGS: 165 11:50:03 -404.593360 24.057470 BFGS: 166 11:50:03 -406.672154 24.515104 BFGS: 167 11:50:04 -408.782866 24.980117 BFGS: 168 11:50:04 -410.916215 25.417511 BFGS: 169 11:50:04 -413.088065 25.879516 BFGS: 170 11:50:05 -415.283913 26.324293 BFGS: 171 11:50:05 -417.518836 26.783922 BFGS: 172 11:50:06 -419.780822 27.210879 BFGS: 173 11:50:06 -422.087977 27.670773 BFGS: 174 11:50:06 -424.417913 28.082113 BFGS: 175 11:50:07 -426.797121 28.564587 BFGS: 176 11:50:07 -429.187886 28.975848 BFGS: 177 11:50:08 -431.647686 29.470990 BFGS: 178 11:50:08 -434.095957 29.798239 BFGS: 179 11:50:08 -436.673239 30.424498 BFGS: 180 11:50:09 -439.105371 30.459747 BFGS: 181 11:50:09 -441.285695 29.692381 BFGS: 182 11:50:09 -444.021778 30.375423 BFGS: 183 11:50:10 -446.652037 30.682498 BFGS: 184 11:50:10 -449.450368 31.265466 BFGS: 185 11:50:11 -452.145388 31.520422 BFGS: 186 11:50:11 -455.163334 32.409048 BFGS: 187 11:50:12 -458.268843 33.421232 BFGS: 188 11:50:12 -461.191408 33.748870 BFGS: 189 11:50:13 -464.192489 34.124284 BFGS: 190 11:50:13 -467.211857 34.360682 BFGS: 191 11:50:13 -470.329971 34.661307 BFGS: 192 11:50:14 -473.475486 34.821256 BFGS: 193 11:50:14 -476.754706 35.122685 BFGS: 194 11:50:15 -480.027713 35.165414 BFGS: 195 11:50:15 -483.580389 35.660990 BFGS: 196 11:50:16 -487.094655 36.017909 BFGS: 197 11:50:16 -490.578367 36.330052 BFGS: 198 11:50:17 -493.877008 36.617731 BFGS: 199 11:50:17 -496.665921 36.762405 BFGS: 200 11:50:18 -499.350339 36.531343 BFGS: 201 11:50:18 -502.070924 36.170222 BFGS: 202 11:50:19 -504.885197 35.797924 BFGS: 203 11:50:20 -507.781007 35.378320 BFGS: 204 11:50:20 -510.767325 34.941576 BFGS: 205 11:50:21 -513.843511 34.474228 BFGS: 206 11:50:21 -517.005897 33.971180 BFGS: 207 11:50:22 -520.252132 33.490789 BFGS: 208 11:50:22 -523.571303 32.906986 BFGS: 209 11:50:23 -526.977890 32.331170 BFGS: 210 11:50:23 -530.462424 31.707334 BFGS: 211 11:50:24 -534.022520 31.062633 BFGS: 212 11:50:24 -537.655605 30.375405 BFGS: 213 11:50:25 -541.369560 29.667493 BFGS: 214 11:50:26 -545.159360 28.964247 BFGS: 215 11:50:26 -549.023815 28.202169 BFGS: 216 11:50:27 -552.969032 27.438513 BFGS: 217 11:50:28 -556.985108 26.647912 BFGS: 218 11:50:29 -561.082045 25.787987 BFGS: 219 11:50:29 -565.272118 26.529105 BFGS: 220 11:50:30 -569.405753 28.101852 BFGS: 221 11:50:30 -573.310573 29.619933 BFGS: 222 11:50:31 -576.988505 31.005874 BFGS: 223 11:50:31 -580.430175 32.278557 BFGS: 224 11:50:32 -583.656911 33.374444 BFGS: 225 11:50:33 -586.670629 34.385209 BFGS: 226 11:50:34 -589.509034 35.191890 BFGS: 227 11:50:34 -592.181854 35.962314 BFGS: 228 11:50:35 -594.731127 36.573596 BFGS: 229 11:50:36 -597.158544 37.209315 BFGS: 230 11:50:36 -599.497184 37.699298 BFGS: 231 11:50:37 -601.749930 38.256655 BFGS: 232 11:50:38 -603.946046 38.724544 BFGS: 233 11:50:38 -606.082846 39.666106 BFGS: 234 11:50:39 -608.184197 40.460944 BFGS: 235 11:50:39 -610.232022 41.300070 BFGS: 236 11:50:40 -612.266507 41.948921 BFGS: 237 11:50:40 -614.257125 42.690103 BFGS: 238 11:50:41 -616.253827 43.202638 BFGS: 239 11:50:41 -618.204710 43.866604 BFGS: 240 11:50:42 -620.180149 44.251039 BFGS: 241 11:50:42 -622.112417 44.834997 BFGS: 242 11:50:43 -624.077697 45.137351 BFGS: 243 11:50:43 -626.004753 45.617137 BFGS: 244 11:50:44 -627.968119 45.849481 BFGS: 245 11:50:44 -629.904076 46.213281 BFGS: 246 11:50:45 -631.876489 46.715151 BFGS: 247 11:50:46 -633.830021 47.467099 BFGS: 248 11:50:46 -635.824465 48.141185 BFGS: 249 11:50:47 -637.810270 48.899739 BFGS: 250 11:50:48 -639.834978 49.619499 BFGS: 251 11:50:48 -641.860692 50.378785 BFGS: 252 11:50:49 -643.932244 51.129359 BFGS: 253 11:50:50 -646.006425 51.898268 BFGS: 254 11:50:51 -648.129162 52.662184 BFGS: 255 11:50:51 -650.253807 53.429315 BFGS: 256 11:50:52 -652.434524 54.201726 BFGS: 257 11:50:52 -654.611037 54.929767 BFGS: 258 11:50:53 -656.862976 55.652525 BFGS: 259 11:50:54 -659.095624 56.300893 BFGS: 260 11:50:55 -661.423003 56.929740 BFGS: 261 11:50:56 -663.717865 57.436488 BFGS: 262 11:50:57 -666.124372 57.900021 BFGS: 263 11:50:58 -668.505634 58.250471 BFGS: 264 11:50:59 -671.023931 58.623810 BFGS: 265 11:51:00 -673.544648 59.029312 BFGS: 266 11:51:00 -676.168054 59.493834 BFGS: 267 11:51:01 -678.777037 60.004361 BFGS: 268 11:51:03 -681.422286 60.516207 BFGS: 269 11:51:03 -684.025820 61.067531 BFGS: 270 11:51:04 -686.620833 61.607257 BFGS: 271 11:51:05 -689.124738 62.229208 BFGS: 272 11:51:06 -691.582871 62.832871 BFGS: 273 11:51:06 -693.943261 63.557375 BFGS: 274 11:51:07 -696.362477 64.180396 BFGS: 275 11:51:07 -698.785750 64.930400 BFGS: 276 11:51:08 -701.528873 65.444621 BFGS: 277 11:51:08 -704.472140 66.304438 BFGS: 278 11:51:09 -708.578031 67.226698 BFGS: 279 11:51:10 -713.492832 69.116321 BFGS: 280 11:51:10 -717.274024 70.522327 BFGS: 281 11:51:11 -720.722483 71.680031 BFGS: 282 11:51:11 -723.948008 72.813221 BFGS: 283 11:51:12 -727.081442 73.865705 BFGS: 284 11:51:12 -730.049061 74.829371 BFGS: 285 11:51:12 -732.928757 75.677319 BFGS: 286 11:51:12 -735.699444 76.324920 BFGS: 287 11:51:12 -738.443903 76.856686 BFGS: 288 11:51:13 -741.199306 77.068199 BFGS: 289 11:51:13 -744.007218 77.150567 BFGS: 290 11:51:13 -746.919074 76.744196 BFGS: 291 11:51:13 -749.889575 76.073565 BFGS: 292 11:51:13 -753.003388 74.768415 BFGS: 293 11:51:13 -756.142402 72.966707 BFGS: 294 11:51:13 -759.239023 70.560251 BFGS: 295 11:51:14 -762.057197 67.734184 BFGS: 296 11:51:14 -764.742460 64.568476 BFGS: 297 11:51:14 -767.283730 61.033814 BFGS: 298 11:51:14 -769.813234 57.340550 BFGS: 299 11:51:15 -772.316605 53.390144 BFGS: 300 11:51:16 -774.922990 49.410882 BFGS: 301 11:51:17 -777.577944 45.253300 BFGS: 302 11:51:17 -780.412972 41.175476 BFGS: 303 11:51:17 -783.330515 36.944322 BFGS: 304 11:51:18 -786.514104 37.227784 BFGS: 305 11:51:19 -789.844350 38.137256 BFGS: 306 11:51:19 -793.677754 38.279649 BFGS: 307 11:51:20 -797.736970 37.555693 BFGS: 308 11:51:20 -801.747604 39.604017 BFGS: 309 11:51:20 -805.889542 42.800185 BFGS: 310 11:51:21 -810.314031 45.429683 BFGS: 311 11:51:21 -814.895495 47.549192 BFGS: 312 11:51:22 -819.477554 49.143306 BFGS: 313 11:51:22 -823.737806 50.239485 BFGS: 314 11:51:23 -827.880215 51.009535 BFGS: 315 11:51:23 -832.063252 51.622946 BFGS: 316 11:51:24 -836.357357 52.045968 BFGS: 317 11:51:24 -840.827391 52.342578 BFGS: 318 11:51:24 -845.500653 52.425537 BFGS: 319 11:51:25 -850.425256 52.299316 BFGS: 320 11:51:26 -855.645769 51.900609 BFGS: 321 11:51:26 -861.282333 51.105742 BFGS: 322 11:51:26 -867.528910 49.598797 BFGS: 323 11:51:27 -873.326969 50.913645 BFGS: 324 11:51:27 -878.061346 51.042072 BFGS: 325 11:51:28 -882.403274 50.635690 BFGS: 326 11:51:28 -886.598421 50.704924 BFGS: 327 11:51:29 -890.779226 53.248218 BFGS: 328 11:51:30 -895.054160 55.698625 BFGS: 329 11:51:30 -899.463966 57.853850 BFGS: 330 11:51:31 -903.969186 59.247402 BFGS: 331 11:51:31 -908.012987 59.247465 BFGS: 332 11:51:32 -911.940300 56.745795 BFGS: 333 11:51:33 -916.322305 52.084065 BFGS: 334 11:51:34 -919.818916 50.244663 BFGS: 335 11:51:35 -925.024268 45.923323 BFGS: 336 11:51:35 -929.483252 44.899125 BFGS: 337 11:51:36 -934.005879 48.900671 BFGS: 338 11:51:37 -938.466993 48.010444 BFGS: 339 11:51:38 -942.227723 42.604359 BFGS: 340 11:51:38 -945.218307 35.069290 BFGS: 341 11:51:39 -947.993881 37.840972 BFGS: 342 11:51:39 -951.369569 37.754337 BFGS: 343 11:51:40 -953.515260 43.806069 BFGS: 344 11:51:40 -955.095087 38.429149 BFGS: 345 11:51:40 -956.682396 34.383322 BFGS: 346 11:51:41 -958.206536 30.328563 BFGS: 347 11:51:41 -959.699224 28.710364 BFGS: 348 11:51:42 -961.235508 27.856806 BFGS: 349 11:51:42 -962.830329 26.729915 BFGS: 350 11:51:43 -964.386769 25.114344 BFGS: 351 11:51:44 -965.876934 23.664240 BFGS: 352 11:51:45 -966.910882 22.291882 BFGS: 353 11:51:45 -967.702951 21.966782 BFGS: 354 11:51:46 -968.590306 21.694702 BFGS: 355 11:51:47 -969.540777 22.112927 BFGS: 356 11:51:48 -970.645332 22.347393 BFGS: 357 11:51:49 -971.984832 22.251134 BFGS: 358 11:51:49 -973.652986 21.936861 BFGS: 359 11:51:51 -975.757643 20.540229 BFGS: 360 11:51:51 -978.542723 16.619440 BFGS: 361 11:51:52 -980.604187 15.178697 BFGS: 362 11:51:53 -982.145894 11.720607 BFGS: 363 11:51:53 -983.005412 12.076327 BFGS: 364 11:51:54 -983.397837 11.837702 BFGS: 365 11:51:55 -983.824721 11.515391 BFGS: 366 11:51:55 -984.120404 12.332546 BFGS: 367 11:51:56 -984.589216 12.267741 BFGS: 368 11:51:56 -984.879940 11.533916 BFGS: 369 11:51:56 -985.302868 12.176708 BFGS: 370 11:51:57 -985.584102 12.664685 BFGS: 371 11:51:57 -985.937604 11.252363 BFGS: 372 11:51:58 -986.328917 9.372212 BFGS: 373 11:51:59 -986.713414 7.131022 BFGS: 374 11:52:01 -987.043223 7.170828 BFGS: 375 11:52:01 -987.237423 8.285053 BFGS: 376 11:52:02 -987.368973 8.089104 BFGS: 377 11:52:03 -987.521776 8.089853 BFGS: 378 11:52:03 -987.767978 9.184502 BFGS: 379 11:52:04 -988.200763 10.555425 BFGS: 380 11:52:06 -988.771978 11.829414 BFGS: 381 11:52:06 -989.276819 12.268900 BFGS: 382 11:52:07 -989.495073 11.935327 BFGS: 383 11:52:08 -989.587457 11.591811 BFGS: 384 11:52:09 -989.721538 11.267028 BFGS: 385 11:52:10 -989.906386 11.061119 BFGS: 386 11:52:11 -990.125576 11.009594 BFGS: 387 11:52:12 -990.259796 11.105575 BFGS: 388 11:52:13 -990.312325 11.149623 BFGS: 389 11:52:14 -990.334335 11.145849 BFGS: 390 11:52:15 -990.347188 11.153740 BFGS: 391 11:52:15 -990.352811 11.149475 BFGS: 392 11:52:15 -990.363145 11.106620 BFGS: 393 11:52:15 -990.366694 11.095953 BFGS: 394 11:52:16 -990.383381 11.012989 BFGS: 395 11:52:16 -990.409570 10.928780 BFGS: 396 11:52:16 -990.488397 10.716440 BFGS: 397 11:52:17 -990.678535 10.286459 BFGS: 398 11:52:17 -991.134951 9.401458 BFGS: 399 11:52:18 -991.977591 8.055696 BFGS: 400 11:52:18 -992.766814 6.994817 BFGS: 401 11:52:19 -993.556350 5.661309 BFGS: 402 11:52:20 -994.242298 3.808130 BFGS: 403 11:52:20 -994.645951 1.138377 BFGS: 404 11:52:21 -994.670203 0.589173 BFGS: 405 11:52:21 -994.674617 0.507931 BFGS: 406 11:52:22 -994.676314 0.387302 BFGS: 407 11:52:23 -994.676607 0.368021 BFGS: 408 11:52:24 -994.676782 0.367723 BFGS: 409 11:52:25 -994.676865 0.389389 BFGS: 410 11:52:26 -994.676905 0.428037 BFGS: 411 11:52:27 -994.676916 0.436300 BFGS: 412 11:52:27 -994.676946 0.470043 BFGS: 413 11:52:28 -994.676974 0.484515 BFGS: 414 11:52:29 -994.677101 0.528329 BFGS: 415 11:52:29 -994.677387 0.595099 BFGS: 416 11:52:30 -994.677969 0.659807 BFGS: 417 11:52:30 -994.680123 0.787172 BFGS: 418 11:52:30 -994.684088 0.873005 BFGS: 419 11:52:31 -994.690787 0.787270 BFGS: 420 11:52:31 -994.696678 0.458281 BFGS: 421 11:52:31 -994.698809 0.148146 BFGS: 422 11:52:32 -994.699123 0.009841 BFGS: 423 11:52:32 -994.699137 0.003295 BFGS: 424 11:52:33 -994.699137 0.000898 BFGS: 425 11:52:34 -994.699137 0.000186 BFGS: 426 11:52:34 -994.699137 0.000049 BFGS: 427 11:52:35 -994.699137 0.000006 BFGS: 428 11:52:36 -994.699137 0.000002 BFGS: 429 11:52:36 -994.699137 0.000001 BFGS: 430 11:52:37 -994.699137 0.000000 BFGS: 431 11:52:38 -994.699137 0.000000 BFGS: 432 11:52:38 -994.699137 0.000000 BFGS: 433 11:52:39 -994.699137 0.000000 BFGS: 434 11:52:40 -994.699137 0.000000 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 11:52:43 46.508860 399.292438 BFGS: 1 11:52:43 -59.342131 90.413813 BFGS: 2 11:52:44 -82.939393 119.557024 BFGS: 3 11:52:44 -94.521739 98.749060 BFGS: 4 11:52:44 -107.419336 74.781114 BFGS: 5 11:52:44 -116.862654 60.239599 BFGS: 6 11:52:44 -125.797390 48.498976 BFGS: 7 11:52:44 -132.978016 36.883708 BFGS: 8 11:52:44 -136.489798 23.006819 BFGS: 9 11:52:44 -138.537349 14.091388 BFGS: 10 11:52:44 -139.807091 7.136771 BFGS: 11 11:52:44 -141.039161 3.293779 BFGS: 12 11:52:45 -142.127096 6.305482 BFGS: 13 11:52:45 -142.881696 9.831346 BFGS: 14 11:52:45 -144.975141 8.924224 BFGS: 15 11:52:45 -147.007908 9.443201 BFGS: 16 11:52:45 -148.968968 11.652075 BFGS: 17 11:52:45 -150.818778 14.466797 BFGS: 18 11:52:45 -152.443199 16.321364 BFGS: 19 11:52:45 -153.917923 17.486863 BFGS: 20 11:52:46 -155.292249 18.205048 BFGS: 21 11:52:46 -156.599132 18.619251 BFGS: 22 11:52:46 -157.864393 18.825213 BFGS: 23 11:52:46 -159.114079 18.865866 BFGS: 24 11:52:46 -160.375853 18.762853 BFGS: 25 11:52:46 -161.687010 18.519269 BFGS: 26 11:52:46 -163.093130 18.078461 BFGS: 27 11:52:46 -164.655440 17.378432 BFGS: 28 11:52:47 -166.432849 16.300435 BFGS: 29 11:52:47 -168.236870 14.916379 BFGS: 30 11:52:47 -169.966511 14.421328 BFGS: 31 11:52:47 -171.584631 13.926031 BFGS: 32 11:52:47 -173.092721 13.446140 BFGS: 33 11:52:47 -174.501669 13.621677 BFGS: 34 11:52:47 -175.844785 13.734622 BFGS: 35 11:52:47 -177.149622 13.868015 BFGS: 36 11:52:47 -178.443714 14.030718 BFGS: 37 11:52:47 -179.740873 14.015441 BFGS: 38 11:52:48 -181.081668 13.046057 BFGS: 39 11:52:48 -182.575962 12.369927 BFGS: 40 11:52:48 -184.220161 11.837416 BFGS: 41 11:52:48 -186.552317 11.416878 BFGS: 42 11:52:48 -189.414322 11.386021 BFGS: 43 11:52:48 -192.837333 11.579077 BFGS: 44 11:52:49 -197.010636 12.241530 BFGS: 45 11:52:49 -202.067002 13.123842 BFGS: 46 11:52:49 -208.159763 14.140969 BFGS: 47 11:52:49 -215.283939 14.734179 BFGS: 48 11:52:49 -222.828097 14.277709 BFGS: 49 11:52:49 -229.515036 14.103263 BFGS: 50 11:52:49 -233.087341 24.786555 BFGS: 51 11:52:50 -234.794332 22.252524 BFGS: 52 11:52:50 -236.302297 21.300031 BFGS: 53 11:52:50 -237.716526 20.292343 BFGS: 54 11:52:50 -239.057976 19.334100 BFGS: 55 11:52:50 -240.357607 18.348707 BFGS: 56 11:52:51 -241.638606 17.299136 BFGS: 57 11:52:51 -242.926283 16.137357 BFGS: 58 11:52:51 -244.231973 16.246449 BFGS: 59 11:52:51 -245.542252 16.441642 BFGS: 60 11:52:51 -246.848516 16.645963 BFGS: 61 11:52:52 -248.146148 16.842135 BFGS: 62 11:52:52 -249.432754 17.032948 BFGS: 63 11:52:52 -250.704887 17.191752 BFGS: 64 11:52:52 -251.965973 18.374336 BFGS: 65 11:52:52 -253.222991 21.613143 BFGS: 66 11:52:53 -254.478134 25.131330 BFGS: 67 11:52:53 -255.737369 28.815793 BFGS: 68 11:52:53 -257.005286 32.548082 BFGS: 69 11:52:53 -258.287452 36.236997 BFGS: 70 11:52:53 -259.584285 39.743607 BFGS: 71 11:52:54 -260.896440 43.010218 BFGS: 72 11:52:54 -262.221546 45.918456 BFGS: 73 11:52:54 -263.553697 48.399218 BFGS: 74 11:52:54 -264.886659 50.376484 BFGS: 75 11:52:54 -266.213096 51.793551 BFGS: 76 11:52:55 -267.522598 52.662285 BFGS: 77 11:52:55 -268.802021 52.885672 BFGS: 78 11:52:55 -270.049539 52.668020 BFGS: 79 11:52:55 -271.245239 51.789696 BFGS: 80 11:52:56 -272.406839 50.872814 BFGS: 81 11:52:56 -273.505481 49.165223 BFGS: 82 11:52:56 -274.590897 48.066789 BFGS: 83 11:52:57 -275.617000 45.938700 BFGS: 84 11:52:57 -276.637153 44.441881 BFGS: 85 11:52:57 -277.622429 42.351942 BFGS: 86 11:52:57 -278.603222 40.403221 BFGS: 87 11:52:57 -279.573896 38.090267 BFGS: 88 11:52:58 -280.549131 35.621923 BFGS: 89 11:52:58 -281.528195 32.745087 BFGS: 90 11:52:58 -282.541834 29.448869 BFGS: 91 11:52:58 -283.579848 25.582284 BFGS: 92 11:52:58 -284.754059 21.131680 BFGS: 93 11:52:59 -285.996191 18.499619 BFGS: 94 11:52:59 -287.307728 17.069181 BFGS: 95 11:52:59 -288.574301 16.223131 BFGS: 96 11:52:59 -289.841718 19.757290 BFGS: 97 11:52:59 -291.139656 23.773430 BFGS: 98 11:53:00 -292.471503 27.940387 BFGS: 99 11:53:00 -293.853033 31.838747 BFGS: 100 11:53:00 -295.290674 35.377902 BFGS: 101 11:53:01 -296.803752 38.329109 BFGS: 102 11:53:01 -298.383721 40.481030 BFGS: 103 11:53:01 -300.040830 41.417937 BFGS: 104 11:53:02 -301.728978 40.448118 BFGS: 105 11:53:02 -303.421022 36.667037 BFGS: 106 11:53:02 -304.828084 29.684665 BFGS: 107 11:53:02 -306.008332 25.483227 BFGS: 108 11:53:02 -307.126508 19.989034 BFGS: 109 11:53:02 -308.096847 18.168354 BFGS: 110 11:53:03 -308.940392 15.804475 BFGS: 111 11:53:03 -309.703038 14.052064 BFGS: 112 11:53:03 -310.403909 12.391909 BFGS: 113 11:53:03 -311.070672 10.890195 BFGS: 114 11:53:04 -311.710037 9.575563 BFGS: 115 11:53:04 -312.334257 8.423119 BFGS: 116 11:53:04 -312.946154 7.576320 BFGS: 117 11:53:04 -313.553346 7.011242 BFGS: 118 11:53:05 -314.156952 6.869956 BFGS: 119 11:53:05 -314.761501 7.082890 BFGS: 120 11:53:05 -315.372505 7.786457 BFGS: 121 11:53:05 -316.008617 8.399964 BFGS: 122 11:53:05 -316.662758 11.068789 BFGS: 123 11:53:06 -317.355229 12.584598 BFGS: 124 11:53:06 -318.122710 13.669229 BFGS: 125 11:53:06 -318.958528 14.716334 BFGS: 126 11:53:07 -319.873044 15.776353 BFGS: 127 11:53:07 -320.877089 16.796638 BFGS: 128 11:53:07 -321.981152 17.755592 BFGS: 129 11:53:07 -323.192255 18.625651 BFGS: 130 11:53:08 -324.517592 19.395297 BFGS: 131 11:53:08 -325.963752 20.048415 BFGS: 132 11:53:08 -327.530685 20.594428 BFGS: 133 11:53:09 -329.208676 21.028816 BFGS: 134 11:53:09 -330.973184 21.337213 BFGS: 135 11:53:09 -332.772294 21.512356 BFGS: 136 11:53:10 -334.523135 21.576385 BFGS: 137 11:53:10 -336.135426 21.502496 BFGS: 138 11:53:10 -337.549165 21.354888 BFGS: 139 11:53:11 -338.770182 21.180503 BFGS: 140 11:53:11 -339.838377 21.022404 BFGS: 141 11:53:11 -340.802026 20.880654 BFGS: 142 11:53:12 -341.694668 20.778640 BFGS: 143 11:53:12 -342.541156 20.675418 BFGS: 144 11:53:12 -343.352684 20.596539 BFGS: 145 11:53:13 -344.141751 20.487039 BFGS: 146 11:53:13 -344.908700 20.410750 BFGS: 147 11:53:13 -345.662812 20.270797 BFGS: 148 11:53:14 -346.398928 20.196481 BFGS: 149 11:53:14 -347.127982 20.026596 BFGS: 150 11:53:15 -347.840855 19.955913 BFGS: 151 11:53:15 -348.551095 19.780902 BFGS: 152 11:53:15 -349.249610 19.686118 BFGS: 153 11:53:16 -349.946317 19.523875 BFGS: 154 11:53:16 -350.637784 19.392892 BFGS: 155 11:53:17 -351.328953 19.238926 BFGS: 156 11:53:17 -352.019793 19.080487 BFGS: 157 11:53:17 -352.711750 18.895042 BFGS: 158 11:53:18 -353.403780 18.694484 BFGS: 159 11:53:18 -354.095906 18.477142 BFGS: 160 11:53:19 -354.778665 18.280928 BFGS: 161 11:53:19 -355.469581 17.991740 BFGS: 162 11:53:19 -356.162743 17.664978 BFGS: 163 11:53:20 -356.857838 17.312130 BFGS: 164 11:53:20 -357.556177 16.927380 BFGS: 165 11:53:20 -358.260235 16.502986 BFGS: 166 11:53:20 -358.972687 16.036942 BFGS: 167 11:53:21 -359.695198 15.541383 BFGS: 168 11:53:21 -360.421129 15.037220 BFGS: 169 11:53:21 -361.139299 14.570731 BFGS: 170 11:53:21 -361.849105 14.106869 BFGS: 171 11:53:22 -362.549835 13.638495 BFGS: 172 11:53:22 -363.241149 13.164055 BFGS: 173 11:53:23 -363.923607 13.599578 BFGS: 174 11:53:23 -364.598019 14.615443 BFGS: 175 11:53:23 -365.265168 15.648692 BFGS: 176 11:53:24 -365.925843 16.699350 BFGS: 177 11:53:24 -366.580583 17.773172 BFGS: 178 11:53:24 -367.229600 18.870883 BFGS: 179 11:53:25 -367.873000 19.982166 BFGS: 180 11:53:25 -368.510857 21.112523 BFGS: 181 11:53:25 -369.143856 22.254922 BFGS: 182 11:53:26 -369.772988 23.412047 BFGS: 183 11:53:26 -370.397927 24.594467 BFGS: 184 11:53:27 -371.020771 25.796851 BFGS: 185 11:53:27 -371.640662 27.018495 BFGS: 186 11:53:27 -372.258956 28.256618 BFGS: 187 11:53:28 -372.876785 29.512975 BFGS: 188 11:53:28 -373.495048 30.778049 BFGS: 189 11:53:28 -374.114567 32.061886 BFGS: 190 11:53:29 -374.735611 33.368477 BFGS: 191 11:53:29 -375.361859 34.683160 BFGS: 192 11:53:30 -375.996018 35.990529 BFGS: 193 11:53:30 -376.642907 37.292068 BFGS: 194 11:53:31 -377.314117 38.524520 BFGS: 195 11:53:31 -378.013482 39.720345 BFGS: 196 11:53:31 -378.746592 40.800347 BFGS: 197 11:53:31 -379.521843 41.817380 BFGS: 198 11:53:31 -380.339690 42.702131 BFGS: 199 11:53:32 -381.204570 43.543778 BFGS: 200 11:53:32 -382.116040 44.202101 BFGS: 201 11:53:32 -383.076751 44.881833 BFGS: 202 11:53:33 -384.085779 45.304701 BFGS: 203 11:53:33 -385.150521 45.933106 BFGS: 204 11:53:33 -386.205441 45.390124 BFGS: 205 11:53:34 -387.314959 45.328655 BFGS: 206 11:53:34 -388.404668 45.786364 BFGS: 207 11:53:34 -389.441651 45.268949 BFGS: 208 11:53:35 -390.498422 44.892196 BFGS: 209 11:53:35 -391.692213 44.929395 BFGS: 210 11:53:36 -392.912588 44.967558 BFGS: 211 11:53:36 -394.152554 44.953007 BFGS: 212 11:53:36 -395.421267 44.886343 BFGS: 213 11:53:37 -396.729447 44.753792 BFGS: 214 11:53:37 -398.082322 44.566947 BFGS: 215 11:53:38 -399.497281 44.313424 BFGS: 216 11:53:38 -401.001027 44.000612 BFGS: 217 11:53:38 -402.603266 43.610807 BFGS: 218 11:53:39 -404.326863 43.144380 BFGS: 219 11:53:39 -406.221357 42.572925 BFGS: 220 11:53:40 -408.327636 41.889010 BFGS: 221 11:53:40 -410.692678 41.084110 BFGS: 222 11:53:40 -413.379130 40.127594 BFGS: 223 11:53:41 -416.524673 38.987096 BFGS: 224 11:53:41 -419.799387 37.785206 BFGS: 225 11:53:41 -423.166696 36.554002 BFGS: 226 11:53:41 -426.588261 35.348929 BFGS: 227 11:53:42 -430.022452 34.234342 BFGS: 228 11:53:42 -432.958204 33.409705 BFGS: 229 11:53:43 -435.084508 32.973878 BFGS: 230 11:53:43 -438.644655 31.833879 BFGS: 231 11:53:44 -440.264437 31.583285 BFGS: 232 11:53:44 -443.556430 30.221092 BFGS: 233 11:53:45 -445.656657 30.131819 BFGS: 234 11:53:45 -448.486554 29.936796 BFGS: 235 11:53:46 -451.862793 29.315227 BFGS: 236 11:53:46 -455.285176 28.558969 BFGS: 237 11:53:46 -458.724929 27.778555 BFGS: 238 11:53:47 -462.167912 27.010537 BFGS: 239 11:53:47 -465.597669 26.279886 BFGS: 240 11:53:47 -468.997203 25.602082 BFGS: 241 11:53:47 -472.343837 25.143793 BFGS: 242 11:53:48 -475.620493 24.872369 BFGS: 243 11:53:48 -478.818126 24.513700 BFGS: 244 11:53:49 -481.921335 24.864019 BFGS: 245 11:53:49 -484.933297 25.506592 BFGS: 246 11:53:49 -487.860522 26.067904 BFGS: 247 11:53:49 -490.699816 26.579916 BFGS: 248 11:53:50 -493.463034 27.022055 BFGS: 249 11:53:50 -496.156065 27.405895 BFGS: 250 11:53:50 -498.789104 27.723506 BFGS: 251 11:53:51 -501.373723 27.985800 BFGS: 252 11:53:51 -503.920507 28.189382 BFGS: 253 11:53:51 -506.440509 28.314402 BFGS: 254 11:53:52 -508.950942 28.413393 BFGS: 255 11:53:52 -511.458143 28.389468 BFGS: 256 11:53:52 -513.982833 28.379743 BFGS: 257 11:53:53 -516.531639 28.196379 BFGS: 258 11:53:53 -519.123335 28.062926 BFGS: 259 11:53:54 -521.769188 27.731638 BFGS: 260 11:53:54 -524.474344 27.467721 BFGS: 261 11:53:55 -527.262133 26.989647 BFGS: 262 11:53:56 -530.116848 26.578687 BFGS: 263 11:53:56 -533.076988 25.947626 BFGS: 264 11:53:56 -536.096045 25.377425 BFGS: 265 11:53:57 -539.260541 24.513944 BFGS: 266 11:53:57 -542.397016 23.791868 BFGS: 267 11:53:57 -545.564291 23.094916 BFGS: 268 11:53:58 -548.786782 22.399321 BFGS: 269 11:53:58 -552.077436 21.693482 BFGS: 270 11:53:59 -555.471481 22.031015 BFGS: 271 11:53:59 -559.005779 22.545629 BFGS: 272 11:53:59 -562.720380 24.041273 BFGS: 273 11:54:00 -566.659198 25.582558 BFGS: 274 11:54:01 -570.869497 26.908120 BFGS: 275 11:54:01 -575.374849 28.024899 BFGS: 276 11:54:02 -580.196470 28.936185 BFGS: 277 11:54:02 -585.346561 29.656712 BFGS: 278 11:54:03 -590.808237 30.240245 BFGS: 279 11:54:03 -596.575825 30.694273 BFGS: 280 11:54:04 -602.621886 31.089576 BFGS: 281 11:54:04 -608.915201 31.437405 BFGS: 282 11:54:05 -615.431126 31.767383 BFGS: 283 11:54:05 -622.158639 32.091247 BFGS: 284 11:54:06 -628.589003 32.864237 BFGS: 285 11:54:06 -635.513707 33.543063 BFGS: 286 11:54:07 -641.633810 33.803244 BFGS: 287 11:54:08 -646.575222 33.915729 BFGS: 288 11:54:08 -650.860088 33.937610 BFGS: 289 11:54:09 -654.778232 33.936517 BFGS: 290 11:54:09 -658.479086 33.915975 BFGS: 291 11:54:09 -662.048062 33.880818 BFGS: 292 11:54:10 -665.526650 33.826375 BFGS: 293 11:54:10 -668.952493 34.263691 BFGS: 294 11:54:11 -672.345665 35.821147 BFGS: 295 11:54:11 -675.715328 37.299703 BFGS: 296 11:54:12 -679.085497 38.748410 BFGS: 297 11:54:12 -682.462534 40.177562 BFGS: 298 11:54:13 -685.862146 41.566993 BFGS: 299 11:54:14 -689.298294 42.903697 BFGS: 300 11:54:14 -692.778022 44.219667 BFGS: 301 11:54:15 -696.306097 45.444551 BFGS: 302 11:54:15 -699.879144 46.583022 BFGS: 303 11:54:16 -703.489554 47.560974 BFGS: 304 11:54:17 -707.124868 48.315088 BFGS: 305 11:54:17 -710.779408 49.933242 BFGS: 306 11:54:18 -714.447050 51.625249 BFGS: 307 11:54:19 -718.148308 53.340691 BFGS: 308 11:54:19 -721.843227 55.030974 BFGS: 309 11:54:19 -725.394039 56.573637 BFGS: 310 11:54:20 -728.883291 57.949136 BFGS: 311 11:54:21 -732.365729 59.119873 BFGS: 312 11:54:22 -735.887835 59.993352 BFGS: 313 11:54:22 -739.465421 60.742503 BFGS: 314 11:54:23 -743.105409 62.874844 BFGS: 315 11:54:24 -746.787200 64.515656 BFGS: 316 11:54:24 -750.505854 65.396668 BFGS: 317 11:54:25 -754.184829 65.575633 BFGS: 318 11:54:26 -757.957731 64.349336 BFGS: 319 11:54:27 -761.699029 63.221232 BFGS: 320 11:54:28 -766.252701 59.475825 BFGS: 321 11:54:29 -771.935097 55.609068 BFGS: 322 11:54:30 -778.966412 47.613042 BFGS: 323 11:54:30 -785.577248 38.155465 BFGS: 324 11:54:31 -790.422929 27.230022 BFGS: 325 11:54:32 -793.290679 21.938529 BFGS: 326 11:54:33 -795.110420 19.299918 BFGS: 327 11:54:33 -796.508567 16.703595 BFGS: 328 11:54:34 -797.703233 15.865393 BFGS: 329 11:54:34 -798.769178 15.532873 BFGS: 330 11:54:35 -799.757957 16.729564 BFGS: 331 11:54:36 -800.686831 18.046155 BFGS: 332 11:54:36 -801.575509 19.049473 BFGS: 333 11:54:37 -802.430659 20.124720 BFGS: 334 11:54:38 -803.265294 21.082960 BFGS: 335 11:54:39 -804.081145 22.025314 BFGS: 336 11:54:40 -804.890766 22.988865 BFGS: 337 11:54:40 -805.701457 24.137327 BFGS: 338 11:54:41 -806.513097 26.155168 BFGS: 339 11:54:41 -807.313563 29.646824 BFGS: 340 11:54:42 -808.142768 30.144266 BFGS: 341 11:54:43 -808.958633 31.353668 BFGS: 342 11:54:43 -809.764059 32.688565 BFGS: 343 11:54:44 -810.563130 34.076809 BFGS: 344 11:54:44 -811.357177 35.529826 BFGS: 345 11:54:45 -812.146935 37.001710 BFGS: 346 11:54:45 -812.935032 38.571740 BFGS: 347 11:54:46 -813.721313 40.134176 BFGS: 348 11:54:46 -814.508911 41.775576 BFGS: 349 11:54:47 -815.302502 43.441602 BFGS: 350 11:54:47 -816.104465 45.166786 BFGS: 351 11:54:48 -816.915523 47.393367 BFGS: 352 11:54:48 -817.740332 50.080386 BFGS: 353 11:54:49 -818.577122 52.770808 BFGS: 354 11:54:50 -819.429227 55.462156 BFGS: 355 11:54:50 -820.294433 58.147379 BFGS: 356 11:54:51 -821.176822 60.803234 BFGS: 357 11:54:51 -822.073602 63.428384 BFGS: 358 11:54:51 -822.982881 66.026729 BFGS: 359 11:54:51 -823.900968 68.575760 BFGS: 360 11:54:51 -824.829914 71.075569 BFGS: 361 11:54:51 -825.765388 73.511364 BFGS: 362 11:54:51 -826.707266 75.888553 BFGS: 363 11:54:52 -827.655282 78.171612 BFGS: 364 11:54:52 -828.603016 80.375669 BFGS: 365 11:54:53 -829.548413 82.466069 BFGS: 366 11:54:53 -830.492182 84.442153 BFGS: 367 11:54:54 -831.431676 86.238741 BFGS: 368 11:54:55 -832.364351 87.886976 BFGS: 369 11:54:55 -833.293654 89.339959 BFGS: 370 11:54:56 -834.217024 90.605066 BFGS: 371 11:54:56 -835.139931 91.617280 BFGS: 372 11:54:57 -836.065632 92.418315 BFGS: 373 11:54:57 -837.003857 92.948623 BFGS: 374 11:54:58 -837.961563 93.216951 BFGS: 375 11:54:58 -838.948037 93.228214 BFGS: 376 11:54:59 -839.979785 92.981620 BFGS: 377 11:54:59 -841.061880 92.480725 BFGS: 378 11:55:00 -842.220061 91.714883 BFGS: 379 11:55:01 -843.471052 90.678740 BFGS: 380 11:55:02 -844.827979 89.423603 BFGS: 381 11:55:02 -846.315321 87.915254 BFGS: 382 11:55:03 -847.945538 86.219105 BFGS: 383 11:55:04 -849.749613 84.294178 BFGS: 384 11:55:04 -851.742742 82.182263 BFGS: 385 11:55:05 -853.933591 79.922143 BFGS: 386 11:55:06 -856.121183 77.727624 BFGS: 387 11:55:07 -858.321108 75.631695 BFGS: 388 11:55:07 -860.541664 73.641185 BFGS: 389 11:55:08 -862.792422 71.744249 BFGS: 390 11:55:08 -865.077134 69.962889 BFGS: 391 11:55:08 -867.406651 68.270356 BFGS: 392 11:55:09 -869.781191 66.710959 BFGS: 393 11:55:09 -872.210815 65.226412 BFGS: 394 11:55:10 -874.702734 63.884523 BFGS: 395 11:55:10 -877.265581 62.618360 BFGS: 396 11:55:10 -879.905256 61.519321 BFGS: 397 11:55:11 -882.640668 60.453387 BFGS: 398 11:55:12 -885.477466 59.603276 BFGS: 399 11:55:12 -888.447884 58.718994 BFGS: 400 11:55:13 -891.554641 58.131738 BFGS: 401 11:55:13 -894.859676 57.346432 BFGS: 402 11:55:14 -898.349291 56.970194 BFGS: 403 11:55:14 -901.949449 56.115547 BFGS: 404 11:55:14 -905.596756 55.739171 BFGS: 405 11:55:15 -909.431120 54.507879 BFGS: 406 11:55:15 -913.229842 53.624280 BFGS: 407 11:55:15 -916.535299 52.037004 BFGS: 408 11:55:16 -919.705421 50.655632 BFGS: 409 11:55:16 -922.769336 48.919817 BFGS: 410 11:55:17 -925.822818 47.309142 BFGS: 411 11:55:17 -928.926098 45.529008 BFGS: 412 11:55:17 -932.082373 43.816597 BFGS: 413 11:55:18 -935.336526 41.972991 BFGS: 414 11:55:18 -938.648546 40.112174 BFGS: 415 11:55:19 -942.086041 38.086979 BFGS: 416 11:55:19 -945.565918 35.929872 BFGS: 417 11:55:20 -949.127559 33.491509 BFGS: 418 11:55:20 -952.622570 30.685447 BFGS: 419 11:55:21 -955.725010 27.621163 BFGS: 420 11:55:22 -957.943860 24.836771 BFGS: 421 11:55:22 -959.453115 23.308956 BFGS: 422 11:55:23 -960.647320 25.145728 BFGS: 423 11:55:23 -961.871560 26.417317 BFGS: 424 11:55:24 -963.282736 28.858074 BFGS: 425 11:55:24 -964.581860 32.046847 BFGS: 426 11:55:25 -965.909348 33.375781 BFGS: 427 11:55:25 -967.214533 33.744340 BFGS: 428 11:55:26 -968.481181 33.169220 BFGS: 429 11:55:26 -969.757083 31.130912 BFGS: 430 11:55:27 -971.233297 28.040019 BFGS: 431 11:55:27 -972.762923 25.444306 BFGS: 432 11:55:28 -974.373643 22.316151 BFGS: 433 11:55:28 -976.243601 19.523034 BFGS: 434 11:55:28 -978.172636 17.449157 BFGS: 435 11:55:29 -980.107731 15.833579 BFGS: 436 11:55:30 -982.091271 17.183315 BFGS: 437 11:55:30 -983.714116 18.925220 BFGS: 438 11:55:31 -984.541735 18.346551 BFGS: 439 11:55:32 -985.229311 16.599968 BFGS: 440 11:55:33 -985.507022 14.368535 BFGS: 441 11:55:33 -985.838832 10.475158 BFGS: 442 11:55:34 -986.236493 8.019509 BFGS: 443 11:55:34 -986.739708 9.545346 BFGS: 444 11:55:35 -987.266260 9.213230 BFGS: 445 11:55:36 -987.598805 8.315917 BFGS: 446 11:55:37 -987.762236 6.518793 BFGS: 447 11:55:37 -987.828372 5.910290 BFGS: 448 11:55:38 -987.854444 6.051211 BFGS: 449 11:55:39 -987.875757 6.256241 BFGS: 450 11:55:39 -987.897653 6.415699 BFGS: 451 11:55:40 -987.949024 6.990071 BFGS: 452 11:55:40 -988.027761 7.581115 BFGS: 453 11:55:41 -988.276022 9.281877 BFGS: 454 11:55:41 -988.609637 11.093427 BFGS: 455 11:55:41 -989.315478 13.128598 BFGS: 456 11:55:42 -990.690151 15.018932 BFGS: 457 11:55:43 -992.964995 16.506913 BFGS: 458 11:55:43 -996.239394 17.769014 BFGS: 459 11:55:44 -1000.434982 19.863289 BFGS: 460 11:55:44 -1005.381056 22.113413 BFGS: 461 11:55:45 -1010.784105 24.287596 BFGS: 462 11:55:45 -1016.318274 26.311393 BFGS: 463 11:55:46 -1021.572147 28.208528 BFGS: 464 11:55:46 -1026.187595 29.987526 BFGS: 465 11:55:47 -1030.099050 31.301132 BFGS: 466 11:55:48 -1033.694219 32.080385 BFGS: 467 11:55:49 -1037.023709 32.286728 BFGS: 468 11:55:49 -1040.312612 32.151342 BFGS: 469 11:55:50 -1043.409692 31.660195 BFGS: 470 11:55:50 -1046.576102 31.006461 BFGS: 471 11:55:51 -1049.513532 30.099917 BFGS: 472 11:55:52 -1052.631416 29.129596 BFGS: 473 11:55:53 -1055.400633 27.916147 BFGS: 474 11:55:53 -1058.522584 26.705550 BFGS: 475 11:55:54 -1061.119960 25.124850 BFGS: 476 11:55:54 -1064.159588 23.609849 BFGS: 477 11:55:55 -1066.623611 21.598081 BFGS: 478 11:55:55 -1069.382328 19.621093 BFGS: 479 11:55:56 -1071.650625 17.802978 BFGS: 480 11:55:56 -1074.017573 17.293270 BFGS: 481 11:55:57 -1075.891094 17.450429 BFGS: 482 11:55:57 -1077.571178 18.224277 BFGS: 483 11:55:58 -1078.904556 19.144296 BFGS: 484 11:55:58 -1079.864832 20.579053 BFGS: 485 11:55:59 -1080.990353 19.747094 BFGS: 486 11:56:00 -1081.891285 18.178537 BFGS: 487 11:56:01 -1082.498165 17.271711 BFGS: 488 11:56:01 -1082.939314 19.007236 BFGS: 489 11:56:02 -1083.304842 21.820949 BFGS: 490 11:56:02 -1083.577166 22.334945 BFGS: 491 11:56:03 -1084.151015 21.970208 BFGS: 492 11:56:03 -1085.055367 22.188252 BFGS: 493 11:56:04 -1087.030147 24.276555 BFGS: 494 11:56:05 -1090.081825 25.639719 BFGS: 495 11:56:05 -1092.936808 24.506831 BFGS: 496 11:56:06 -1095.005759 24.096305 BFGS: 497 11:56:06 -1096.144916 21.945815 BFGS: 498 11:56:07 -1096.490041 20.928466 BFGS: 499 11:56:07 -1096.689839 21.498267 BFGS: 500 11:56:07 -1096.931126 22.039009 BFGS: 501 11:56:08 -1097.118069 22.705552 BFGS: 502 11:56:08 -1097.483803 23.368747 BFGS: 503 11:56:09 -1097.713653 23.119742 BFGS: 504 11:56:09 -1097.838259 22.432858 BFGS: 505 11:56:10 -1097.925062 22.047506 BFGS: 506 11:56:10 -1098.085136 21.617613 BFGS: 507 11:56:11 -1098.440393 21.088755 BFGS: 508 11:56:12 -1099.364714 20.409217 BFGS: 509 11:56:12 -1100.894065 19.762702 BFGS: 510 11:56:13 -1103.017782 18.902043 BFGS: 511 11:56:14 -1105.269408 17.668207 BFGS: 512 11:56:15 -1107.536925 15.914212 BFGS: 513 11:56:15 -1109.738413 13.792624 BFGS: 514 11:56:16 -1111.509590 11.868199 BFGS: 515 11:56:17 -1112.799820 8.632906 BFGS: 516 11:56:17 -1113.382228 3.983712 BFGS: 517 11:56:18 -1113.420553 3.436706 BFGS: 518 11:56:18 -1113.435820 3.628297 BFGS: 519 11:56:19 -1113.440296 3.816914 BFGS: 520 11:56:19 -1113.442177 3.800565 BFGS: 521 11:56:21 -1113.442917 3.748845 BFGS: 522 11:56:22 -1113.443284 3.727546 BFGS: 523 11:56:22 -1113.443442 3.719527 BFGS: 524 11:56:23 -1113.443511 3.729323 BFGS: 525 11:56:23 -1113.443534 3.736582 BFGS: 526 11:56:24 -1113.443563 3.756215 BFGS: 527 11:56:24 -1113.443577 3.762656 BFGS: 528 11:56:25 -1113.443640 3.783844 BFGS: 529 11:56:26 -1113.443753 3.805186 BFGS: 530 11:56:27 -1113.444109 3.845548 BFGS: 531 11:56:27 -1113.444956 3.901692 BFGS: 532 11:56:28 -1113.447298 3.992994 BFGS: 533 11:56:30 -1113.453201 4.124097 BFGS: 534 11:56:31 -1113.468690 4.305160 BFGS: 535 11:56:32 -1113.507007 4.500828 BFGS: 536 11:56:33 -1113.596217 4.552190 BFGS: 537 11:56:34 -1113.766126 4.051026 BFGS: 538 11:56:35 -1113.984761 3.279331 BFGS: 539 11:56:36 -1114.118098 1.769907 BFGS: 540 11:56:36 -1114.152157 0.516967 BFGS: 541 11:56:37 -1114.155384 0.530010 BFGS: 542 11:56:38 -1114.155677 0.560020 BFGS: 543 11:56:38 -1114.156054 0.597749 BFGS: 544 11:56:39 -1114.156369 0.610471 BFGS: 545 11:56:39 -1114.157566 0.631715 BFGS: 546 11:56:40 -1114.159912 0.629763 BFGS: 547 11:56:40 -1114.164948 0.566005 BFGS: 548 11:56:41 -1114.171788 0.401389 BFGS: 549 11:56:41 -1114.177114 0.281820 BFGS: 550 11:56:42 -1114.178666 0.230977 BFGS: 551 11:56:43 -1114.178816 0.217741 BFGS: 552 11:56:43 -1114.178828 0.213964 BFGS: 553 11:56:44 -1114.178834 0.209365 BFGS: 554 11:56:44 -1114.178836 0.207700 BFGS: 555 11:56:44 -1114.178837 0.205253 BFGS: 556 11:56:45 -1114.178798 0.199561 BFGS: 557 11:56:46 -1114.178838 0.205563 BFGS: 558 11:56:46 -1114.178838 0.206037 BFGS: 559 11:56:47 -1114.178839 0.207674 BFGS: 560 11:56:48 -1114.178839 0.207631 BFGS: 561 11:56:48 -1114.178839 0.207130 BFGS: 562 11:56:49 -1114.178840 0.206072 BFGS: 563 11:56:50 -1114.178842 0.203860 BFGS: 564 11:56:51 -1114.178849 0.199981 BFGS: 565 11:56:51 -1114.178865 0.193006 BFGS: 566 11:56:52 -1114.178906 0.180613 BFGS: 567 11:56:53 -1114.179011 0.178736 BFGS: 568 11:56:53 -1114.179263 0.202426 BFGS: 569 11:56:54 -1114.179801 0.235424 BFGS: 570 11:56:54 -1114.180668 0.256723 BFGS: 571 11:56:55 -1114.181385 0.174020 BFGS: 572 11:56:55 -1114.181716 0.043874 BFGS: 573 11:56:56 -1114.181747 0.006134 BFGS: 574 11:56:56 -1114.181748 0.000725 BFGS: 575 11:56:57 -1114.181748 0.000294 BFGS: 576 11:56:57 -1114.181748 0.000030 BFGS: 577 11:56:58 -1114.181748 0.000004 BFGS: 578 11:56:59 -1114.181748 0.000001 BFGS: 579 11:56:59 -1114.181748 0.000000 BFGS: 580 11:57:00 -1114.181748 0.000000 BFGS: 581 11:57:00 -1114.181748 0.000000 BFGS: 582 11:57:01 -1114.181748 0.000000 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.