element(s): ['N', 'O'] AFLOW prototype label: AB_mP8_14_e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.7939', '0.58596682', '0.97222508', '126.6975', '0.23828438', '0.12511969', '0.20101465', '0.16010558', '0.89661593', '0.24269826'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.76171562 0.12511969 0.03726973] [0.83989442 0.89661593 0.91740732]] spacegroup = 14 cell = [[6.0126, 0, 0], [0, 3.981, 0], [2.7960640567941, 0, 5.9842036086938]] ========================================= Step Time Energy fmax BFGS: 0 16:15:12 41.536316 311.4799 BFGS: 1 16:15:12 -23.678059 62.7827 BFGS: 2 16:15:12 -28.979713 37.8278 BFGS: 3 16:15:12 -32.242840 20.8136 BFGS: 4 16:15:12 -33.825173 12.5656 BFGS: 5 16:15:12 -34.955735 7.6453 BFGS: 6 16:15:12 -35.998897 4.4381 BFGS: 7 16:15:12 -37.056071 4.2828 BFGS: 8 16:15:12 -38.161492 5.7300 BFGS: 9 16:15:12 -39.389112 8.4104 BFGS: 10 16:15:12 -40.872171 11.1529 BFGS: 11 16:15:12 -42.828004 13.9368 BFGS: 12 16:15:12 -45.568289 16.8661 BFGS: 13 16:15:12 -49.455990 19.9888 BFGS: 14 16:15:12 -54.408200 22.6667 BFGS: 15 16:15:12 -59.562500 22.8568 BFGS: 16 16:15:12 -62.177661 19.5230 BFGS: 17 16:15:12 -63.542442 21.0957 BFGS: 18 16:15:13 -65.688258 23.5934 BFGS: 19 16:15:13 -68.509160 26.4516 BFGS: 20 16:15:13 -71.847342 28.0779 BFGS: 21 16:15:13 -74.955440 23.2418 BFGS: 22 16:15:13 -75.922764 13.7276 BFGS: 23 16:15:13 -77.061554 14.5435 BFGS: 24 16:15:13 -77.870041 14.3572 BFGS: 25 16:15:13 -78.661562 14.1680 BFGS: 26 16:15:13 -79.461178 14.4304 BFGS: 27 16:15:13 -80.278286 17.1996 BFGS: 28 16:15:13 -81.264472 14.1159 BFGS: 29 16:15:13 -82.232890 12.3412 BFGS: 30 16:15:13 -83.099731 10.7686 BFGS: 31 16:15:13 -84.332048 11.1553 BFGS: 32 16:15:13 -85.590172 16.5523 BFGS: 33 16:15:13 -86.999422 14.9250 BFGS: 34 16:15:13 -88.397450 13.3527 BFGS: 35 16:15:13 -89.870902 14.1884 BFGS: 36 16:15:13 -91.507808 14.6038 BFGS: 37 16:15:13 -93.064414 14.5837 BFGS: 38 16:15:13 -95.020566 15.6711 BFGS: 39 16:15:13 -97.197112 16.7639 BFGS: 40 16:15:13 -99.641026 18.0107 BFGS: 41 16:15:13 -102.339534 19.3141 BFGS: 42 16:15:13 -105.278925 20.6261 BFGS: 43 16:15:13 -108.399619 21.6954 BFGS: 44 16:15:13 -111.617495 22.2862 BFGS: 45 16:15:13 -114.757722 22.0427 BFGS: 46 16:15:13 -117.656464 20.6740 BFGS: 47 16:15:13 -120.221326 18.0435 BFGS: 48 16:15:14 -121.920008 15.3944 BFGS: 49 16:15:14 -123.155501 14.6898 BFGS: 50 16:15:14 -124.175357 14.5054 BFGS: 51 16:15:14 -125.092488 14.3458 BFGS: 52 16:15:14 -125.958391 14.2003 BFGS: 53 16:15:14 -126.800870 14.0638 BFGS: 54 16:15:14 -127.636094 13.9317 BFGS: 55 16:15:14 -128.473048 13.6975 BFGS: 56 16:15:14 -129.327542 13.3959 BFGS: 57 16:15:14 -130.183719 12.8289 BFGS: 58 16:15:14 -131.014022 11.9842 BFGS: 59 16:15:14 -131.822949 10.9723 BFGS: 60 16:15:14 -132.630600 12.1748 BFGS: 61 16:15:14 -133.428772 14.6186 BFGS: 62 16:15:14 -134.246285 17.0979 BFGS: 63 16:15:14 -135.094370 19.8117 BFGS: 64 16:15:14 -136.020996 22.4546 BFGS: 65 16:15:14 -136.924718 25.1595 BFGS: 66 16:15:14 -137.837753 27.9712 BFGS: 67 16:15:14 -138.771809 30.7539 BFGS: 68 16:15:15 -139.725008 33.5382 BFGS: 69 16:15:15 -140.713977 36.2193 BFGS: 70 16:15:15 -141.742720 38.8171 BFGS: 71 16:15:15 -142.834031 41.2667 BFGS: 72 16:15:15 -144.012963 43.5452 BFGS: 73 16:15:15 -145.326518 45.5359 BFGS: 74 16:15:15 -146.781223 47.6615 BFGS: 75 16:15:15 -148.352641 49.8546 BFGS: 76 16:15:15 -150.058610 51.9321 BFGS: 77 16:15:15 -151.890184 53.9408 BFGS: 78 16:15:15 -153.859641 55.8805 BFGS: 79 16:15:15 -155.948575 57.7780 BFGS: 80 16:15:16 -158.100483 59.6929 BFGS: 81 16:15:16 -160.120980 61.8806 BFGS: 82 16:15:16 -161.728686 64.7192 BFGS: 83 16:15:16 -163.363861 67.6468 BFGS: 84 16:15:16 -165.032733 69.8815 BFGS: 85 16:15:16 -166.797621 71.5616 BFGS: 86 16:15:16 -168.624544 72.3829 BFGS: 87 16:15:16 -170.590001 72.0543 BFGS: 88 16:15:16 -172.489861 70.5281 BFGS: 89 16:15:16 -174.017842 68.5447 BFGS: 90 16:15:16 -175.347735 66.4030 BFGS: 91 16:15:16 -176.566497 65.0087 BFGS: 92 16:15:16 -177.731716 63.6789 BFGS: 93 16:15:16 -178.866399 62.2846 BFGS: 94 16:15:17 -180.199586 61.2243 BFGS: 95 16:15:17 -181.529372 60.1039 BFGS: 96 16:15:17 -182.862786 58.9271 BFGS: 97 16:15:17 -184.193506 57.6861 BFGS: 98 16:15:17 -185.517402 56.3670 BFGS: 99 16:15:17 -186.831424 54.9441 BFGS: 100 16:15:17 -188.136550 53.3995 BFGS: 101 16:15:17 -189.424636 51.6887 BFGS: 102 16:15:17 -190.697585 49.7517 BFGS: 103 16:15:17 -191.957784 47.5481 BFGS: 104 16:15:17 -193.222511 45.0420 BFGS: 105 16:15:17 -194.504380 42.5037 BFGS: 106 16:15:17 -195.847242 41.0624 BFGS: 107 16:15:17 -197.279627 39.0987 BFGS: 108 16:15:17 -198.494445 37.2178 BFGS: 109 16:15:17 -199.555108 35.4218 BFGS: 110 16:15:17 -200.517456 33.8184 BFGS: 111 16:15:17 -201.423688 32.3858 BFGS: 112 16:15:17 -202.299577 31.1135 BFGS: 113 16:15:18 -203.157410 29.9565 BFGS: 114 16:15:18 -203.998051 28.9199 BFGS: 115 16:15:18 -204.820089 27.9564 BFGS: 116 16:15:18 -205.626497 27.0130 BFGS: 117 16:15:18 -206.426521 26.0475 BFGS: 118 16:15:18 -207.208152 25.1740 BFGS: 119 16:15:18 -207.941839 24.3968 BFGS: 120 16:15:18 -208.623225 24.4769 BFGS: 121 16:15:18 -209.268761 24.6473 BFGS: 122 16:15:18 -210.031530 24.7858 BFGS: 123 16:15:18 -211.541401 25.9117 BFGS: 124 16:15:18 -213.283328 27.1386 BFGS: 125 16:15:18 -215.092327 28.5263 BFGS: 126 16:15:18 -217.046706 30.0080 BFGS: 127 16:15:18 -219.144519 31.6515 BFGS: 128 16:15:18 -221.450942 33.4107 BFGS: 129 16:15:18 -223.963942 35.3067 BFGS: 130 16:15:19 -226.718296 37.3073 BFGS: 131 16:15:19 -229.743124 39.4737 BFGS: 132 16:15:19 -233.034783 41.7654 BFGS: 133 16:15:19 -236.664804 44.2722 BFGS: 134 16:15:19 -240.517707 46.7666 BFGS: 135 16:15:19 -244.704185 49.4373 BFGS: 136 16:15:19 -249.185651 52.1130 BFGS: 137 16:15:19 -253.879508 54.6236 BFGS: 138 16:15:19 -258.842522 57.1149 BFGS: 139 16:15:19 -264.014587 59.3918 BFGS: 140 16:15:19 -269.301558 61.1442 BFGS: 141 16:15:19 -274.729365 62.5230 BFGS: 142 16:15:19 -280.135676 63.4834 BFGS: 143 16:15:19 -284.802349 63.3375 BFGS: 144 16:15:19 -288.304137 63.6074 BFGS: 145 16:15:19 -291.141241 62.2206 BFGS: 146 16:15:19 -293.098630 62.9331 BFGS: 147 16:15:19 -294.940768 61.6966 BFGS: 148 16:15:19 -296.395053 61.8084 BFGS: 149 16:15:20 -297.714653 61.5757 BFGS: 150 16:15:20 -298.895091 61.5712 BFGS: 151 16:15:20 -300.007107 61.4859 BFGS: 152 16:15:20 -301.064104 61.4101 BFGS: 153 16:15:20 -302.080787 61.3349 BFGS: 154 16:15:20 -303.064150 61.1703 BFGS: 155 16:15:20 -304.016113 61.0378 BFGS: 156 16:15:20 -304.950992 60.8431 BFGS: 157 16:15:20 -305.863867 60.6392 BFGS: 158 16:15:20 -306.754577 60.3698 BFGS: 159 16:15:20 -307.647498 60.0455 BFGS: 160 16:15:20 -308.531410 59.6933 BFGS: 161 16:15:21 -309.419070 59.2303 BFGS: 162 16:15:21 -310.310418 58.7173 BFGS: 163 16:15:21 -311.210165 58.0553 BFGS: 164 16:15:21 -312.116518 57.2708 BFGS: 165 16:15:21 -313.029452 56.4314 BFGS: 166 16:15:21 -313.953551 55.3667 BFGS: 167 16:15:21 -314.890823 54.1700 BFGS: 168 16:15:21 -315.845283 52.7577 BFGS: 169 16:15:21 -316.824471 51.1151 BFGS: 170 16:15:21 -317.805361 49.2379 BFGS: 171 16:15:21 -318.815970 47.0325 BFGS: 172 16:15:21 -319.844960 44.5374 BFGS: 173 16:15:21 -320.884845 45.4511 BFGS: 174 16:15:21 -321.935375 46.2882 BFGS: 175 16:15:22 -322.999598 47.1951 BFGS: 176 16:15:22 -324.055053 47.9934 BFGS: 177 16:15:22 -325.099005 48.8272 BFGS: 178 16:15:22 -326.104001 49.5361 BFGS: 179 16:15:22 -327.074235 50.2259 BFGS: 180 16:15:22 -327.990666 50.7541 BFGS: 181 16:15:22 -328.864029 51.2044 BFGS: 182 16:15:22 -329.675486 51.4702 BFGS: 183 16:15:22 -330.444797 51.6616 BFGS: 184 16:15:22 -331.165537 51.6888 BFGS: 185 16:15:22 -331.852213 51.6172 BFGS: 186 16:15:22 -332.510482 51.4270 BFGS: 187 16:15:22 -333.140006 51.1221 BFGS: 188 16:15:22 -333.747427 50.7354 BFGS: 189 16:15:22 -334.339300 50.2420 BFGS: 190 16:15:22 -334.918856 49.6669 BFGS: 191 16:15:23 -335.487810 49.0022 BFGS: 192 16:15:23 -336.052623 48.2594 BFGS: 193 16:15:23 -336.611536 47.4110 BFGS: 194 16:15:23 -337.171565 46.4842 BFGS: 195 16:15:23 -337.738228 45.4358 BFGS: 196 16:15:23 -338.307475 44.2697 BFGS: 197 16:15:23 -338.883705 43.0047 BFGS: 198 16:15:23 -339.467501 41.6170 BFGS: 199 16:15:23 -340.062618 40.1074 BFGS: 200 16:15:23 -340.625478 38.6067 BFGS: 201 16:15:23 -341.145091 37.2560 BFGS: 202 16:15:23 -341.602248 36.0275 BFGS: 203 16:15:23 -342.010452 34.9484 BFGS: 204 16:15:23 -342.391800 35.8820 BFGS: 205 16:15:23 -342.763268 37.1587 BFGS: 206 16:15:23 -343.125389 38.2415 BFGS: 207 16:15:23 -343.481148 39.2125 BFGS: 208 16:15:23 -343.830422 40.0268 BFGS: 209 16:15:23 -344.173562 40.7845 BFGS: 210 16:15:24 -344.512638 41.3860 BFGS: 211 16:15:24 -344.850504 41.9483 BFGS: 212 16:15:24 -345.184889 42.3990 BFGS: 213 16:15:24 -345.515133 42.8708 BFGS: 214 16:15:24 -345.842591 43.1752 BFGS: 215 16:15:24 -346.169633 43.5690 BFGS: 216 16:15:24 -346.490796 43.8126 BFGS: 217 16:15:24 -346.815035 44.0703 BFGS: 218 16:15:24 -347.138022 44.2611 BFGS: 219 16:15:24 -347.461649 44.4595 BFGS: 220 16:15:24 -347.782637 44.6015 BFGS: 221 16:15:24 -348.103364 44.7462 BFGS: 222 16:15:24 -348.421805 44.8509 BFGS: 223 16:15:24 -348.739431 44.9627 BFGS: 224 16:15:25 -349.055723 45.0325 BFGS: 225 16:15:25 -349.370961 45.1323 BFGS: 226 16:15:25 -349.680852 45.1658 BFGS: 227 16:15:25 -349.991133 45.1983 BFGS: 228 16:15:25 -350.299177 45.1931 BFGS: 229 16:15:25 -350.606712 45.1917 BFGS: 230 16:15:25 -350.905005 45.1914 BFGS: 231 16:15:25 -351.205847 45.0656 BFGS: 232 16:15:25 -351.510299 45.0341 BFGS: 233 16:15:25 -351.806633 44.8981 BFGS: 234 16:15:25 -352.110151 44.7881 BFGS: 235 16:15:25 -352.412863 44.6390 BFGS: 236 16:15:25 -352.725142 44.5412 BFGS: 237 16:15:25 -353.053840 45.3713 BFGS: 238 16:15:25 -353.438327 46.3876 BFGS: 239 16:15:26 -353.796098 47.4312 BFGS: 240 16:15:26 -356.096541 54.4245 BFGS: 241 16:15:26 -358.280135 59.6057 BFGS: 242 16:15:26 -360.683532 64.6932 BFGS: 243 16:15:26 -363.086408 68.8645 BFGS: 244 16:15:26 -365.520962 72.2074 BFGS: 245 16:15:26 -367.816921 74.1430 BFGS: 246 16:15:26 -369.803412 74.4831 BFGS: 247 16:15:26 -371.341122 73.6553 BFGS: 248 16:15:26 -372.569944 71.8196 BFGS: 249 16:15:26 -373.574797 69.3123 BFGS: 250 16:15:27 -374.430923 66.5202 BFGS: 251 16:15:27 -375.207998 63.0840 BFGS: 252 16:15:27 -375.930215 59.6325 BFGS: 253 16:15:27 -376.619841 55.5197 BFGS: 254 16:15:27 -377.275815 53.7866 BFGS: 255 16:15:27 -377.902207 51.6550 BFGS: 256 16:15:27 -378.502162 51.0945 BFGS: 257 16:15:27 -379.084879 48.6854 BFGS: 258 16:15:27 -379.659076 48.1493 BFGS: 259 16:15:27 -380.217397 45.7604 BFGS: 260 16:15:28 -380.773253 44.9329 BFGS: 261 16:15:28 -381.330588 42.8133 BFGS: 262 16:15:28 -381.883801 42.2477 BFGS: 263 16:15:28 -382.444506 41.5173 BFGS: 264 16:15:28 -383.007669 40.5165 BFGS: 265 16:15:28 -383.582153 38.9187 BFGS: 266 16:15:28 -384.156337 36.8612 BFGS: 267 16:15:28 -384.732380 34.0410 BFGS: 268 16:15:28 -385.296803 30.4697 BFGS: 269 16:15:28 -385.846983 25.4410 BFGS: 270 16:15:28 -386.336624 19.1462 BFGS: 271 16:15:28 -386.606173 13.6254 BFGS: 272 16:15:29 -386.802905 11.1596 BFGS: 273 16:15:29 -386.938442 9.6816 BFGS: 274 16:15:29 -387.065864 8.9794 BFGS: 275 16:15:29 -387.183905 8.4530 BFGS: 276 16:15:29 -387.293970 8.1140 BFGS: 277 16:15:29 -387.394791 7.8779 BFGS: 278 16:15:29 -387.485686 7.7546 BFGS: 279 16:15:29 -387.566668 7.7244 BFGS: 280 16:15:29 -387.637181 7.7316 BFGS: 281 16:15:29 -387.698162 7.8172 BFGS: 282 16:15:29 -387.749942 7.9713 BFGS: 283 16:15:29 -387.794153 8.1687 BFGS: 284 16:15:29 -387.831550 8.3795 BFGS: 285 16:15:29 -387.864512 8.5923 BFGS: 286 16:15:29 -387.895214 8.8768 BFGS: 287 16:15:30 -387.925258 9.0731 BFGS: 288 16:15:30 -387.957447 9.5930 BFGS: 289 16:15:30 -387.993197 10.1646 BFGS: 290 16:15:30 -388.031812 10.6859 BFGS: 291 16:15:30 -388.075269 11.2916 BFGS: 292 16:15:30 -388.123396 11.8684 BFGS: 293 16:15:30 -388.176132 12.4539 BFGS: 294 16:15:30 -388.231723 12.9841 BFGS: 295 16:15:30 -388.290524 13.5599 BFGS: 296 16:15:31 -388.351780 14.1159 BFGS: 297 16:15:31 -388.414978 14.6666 BFGS: 298 16:15:31 -388.480039 15.2149 BFGS: 299 16:15:31 -388.547992 15.7251 BFGS: 300 16:15:31 -388.615176 16.2437 BFGS: 301 16:15:31 -388.678942 16.6621 BFGS: 302 16:15:31 -388.739937 16.9557 BFGS: 303 16:15:31 -388.814389 16.9552 BFGS: 304 16:15:32 -388.894242 16.8238 BFGS: 305 16:15:32 -389.012263 16.5809 BFGS: 306 16:15:32 -389.122545 16.4344 BFGS: 307 16:15:32 -389.233112 16.2259 BFGS: 308 16:15:32 -389.347393 15.7970 BFGS: 309 16:15:32 -389.457697 15.1828 BFGS: 310 16:15:32 -389.565577 14.6047 BFGS: 311 16:15:32 -389.686715 13.9889 BFGS: 312 16:15:33 -389.804010 13.2211 BFGS: 313 16:15:33 -389.922766 12.4838 BFGS: 314 16:15:33 -390.028315 12.0273 BFGS: 315 16:15:33 -390.140568 12.1475 BFGS: 316 16:15:33 -390.245608 12.3084 BFGS: 317 16:15:33 -390.351850 12.5434 BFGS: 318 16:15:33 -390.455066 12.8201 BFGS: 319 16:15:33 -390.551596 13.1259 BFGS: 320 16:15:34 -390.650716 13.4255 BFGS: 321 16:15:34 -390.739956 13.7668 BFGS: 322 16:15:34 -390.834667 14.0824 BFGS: 323 16:15:34 -390.926801 14.4209 BFGS: 324 16:15:34 -391.011380 14.7721 BFGS: 325 16:15:34 -391.102341 15.0848 BFGS: 326 16:15:34 -391.186476 15.4062 BFGS: 327 16:15:34 -391.347425 15.6578 BFGS: 328 16:15:34 -391.690805 15.2182 BFGS: 329 16:15:34 -391.964114 15.9967 BFGS: 330 16:15:34 -392.280778 16.6884 BFGS: 331 16:15:34 -392.636046 17.2989 BFGS: 332 16:15:34 -393.027464 17.8047 BFGS: 333 16:15:34 -393.451006 18.1908 BFGS: 334 16:15:34 -393.899719 18.4266 BFGS: 335 16:15:35 -394.362748 18.4447 BFGS: 336 16:15:35 -394.824830 18.1476 BFGS: 337 16:15:35 -395.264896 19.3250 BFGS: 338 16:15:35 -395.661691 21.0561 BFGS: 339 16:15:35 -396.002132 21.2106 BFGS: 340 16:15:35 -396.296173 19.7207 BFGS: 341 16:15:35 -396.565680 18.5819 BFGS: 342 16:15:35 -396.786258 16.5837 BFGS: 343 16:15:35 -396.999629 13.7511 BFGS: 344 16:15:35 -397.230840 13.0830 BFGS: 345 16:15:35 -397.526366 13.0172 BFGS: 346 16:15:35 -397.752095 11.1668 BFGS: 347 16:15:35 -397.909882 14.8507 BFGS: 348 16:15:35 -397.961451 17.4955 BFGS: 349 16:15:35 -397.975983 17.6951 BFGS: 350 16:15:35 -398.010507 17.5226 BFGS: 351 16:15:36 -398.033261 17.3326 BFGS: 352 16:15:36 -398.269236 16.8008 BFGS: 353 16:15:36 -398.640344 15.8878 BFGS: 354 16:15:36 -399.203775 12.3315 BFGS: 355 16:15:36 -399.603410 5.9296 BFGS: 356 16:15:36 -399.713857 2.2241 BFGS: 357 16:15:36 -399.726882 1.3892 BFGS: 358 16:15:36 -399.728990 1.4134 BFGS: 359 16:15:36 -399.729879 1.4215 BFGS: 360 16:15:36 -399.730367 1.4181 BFGS: 361 16:15:36 -399.730659 1.4108 BFGS: 362 16:15:36 -399.730768 1.3982 BFGS: 363 16:15:36 -399.732314 1.2860 BFGS: 364 16:15:36 -399.734860 1.3686 BFGS: 365 16:15:36 -399.743191 2.0104 BFGS: 366 16:15:36 -399.762889 2.7292 BFGS: 367 16:15:37 -399.791460 3.4130 BFGS: 368 16:15:37 -399.824382 3.8386 BFGS: 369 16:15:37 -399.860011 4.1967 BFGS: 370 16:15:37 -399.896462 4.5779 BFGS: 371 16:15:37 -399.933751 4.9029 BFGS: 372 16:15:37 -399.971717 5.2006 BFGS: 373 16:15:37 -400.010317 5.4751 BFGS: 374 16:15:37 -400.049445 5.7319 BFGS: 375 16:15:37 -400.088915 5.9762 BFGS: 376 16:15:37 -400.128314 6.2177 BFGS: 377 16:15:37 -400.167315 6.4526 BFGS: 378 16:15:37 -400.205733 6.6840 BFGS: 379 16:15:37 -400.243642 6.9300 BFGS: 380 16:15:37 -400.281332 7.1386 BFGS: 381 16:15:37 -400.318149 7.3625 BFGS: 382 16:15:37 -400.354457 7.5686 BFGS: 383 16:15:38 -400.390319 7.8007 BFGS: 384 16:15:38 -400.426002 8.0050 BFGS: 385 16:15:38 -400.460913 8.2734 BFGS: 386 16:15:38 -400.495022 8.5271 BFGS: 387 16:15:38 -400.528407 8.8115 BFGS: 388 16:15:38 -400.561089 9.0363 BFGS: 389 16:15:38 -400.593156 9.2803 BFGS: 390 16:15:38 -400.625480 9.4827 BFGS: 391 16:15:38 -400.657185 9.8554 BFGS: 392 16:15:38 -400.688731 10.1077 BFGS: 393 16:15:38 -400.719961 10.3533 BFGS: 394 16:15:38 -400.751402 10.6035 BFGS: 395 16:15:38 -400.782408 10.8825 BFGS: 396 16:15:38 -400.813745 11.1073 BFGS: 397 16:15:38 -400.845513 11.3091 BFGS: 398 16:15:39 -400.877562 11.5286 BFGS: 399 16:15:39 -400.910285 11.7140 BFGS: 400 16:15:39 -400.943303 11.9270 BFGS: 401 16:15:39 -400.977450 12.0816 BFGS: 402 16:15:39 -401.012197 12.2572 BFGS: 403 16:15:39 -401.048344 12.3865 BFGS: 404 16:15:39 -401.085425 12.5207 BFGS: 405 16:15:39 -401.124033 12.6184 BFGS: 406 16:15:39 -401.163903 12.7202 BFGS: 407 16:15:39 -401.205248 12.8050 BFGS: 408 16:15:39 -401.248640 12.8408 BFGS: 409 16:15:39 -401.293371 12.8908 BFGS: 410 16:15:39 -401.340445 12.8839 BFGS: 411 16:15:40 -401.389500 12.8679 BFGS: 412 16:15:40 -401.440931 12.8245 BFGS: 413 16:15:40 -401.494448 12.7900 BFGS: 414 16:15:40 -401.550836 13.0642 BFGS: 415 16:15:40 -401.609711 13.3412 BFGS: 416 16:15:40 -401.671751 13.5891 BFGS: 417 16:15:40 -401.736894 13.8249 BFGS: 418 16:15:40 -401.804915 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13.0614 BFGS: 727 16:16:06 -469.508669 13.1127 BFGS: 728 16:16:06 -469.527789 13.1970 BFGS: 729 16:16:06 -469.545158 13.3015 BFGS: 730 16:16:07 -469.560230 13.3943 BFGS: 731 16:16:07 -469.573848 13.5206 BFGS: 732 16:16:07 -469.584723 13.5860 BFGS: 733 16:16:07 -469.595293 13.7930 BFGS: 734 16:16:07 -469.602026 13.7933 BFGS: 735 16:16:07 -469.608775 13.9671 BFGS: 736 16:16:07 -469.613338 14.0398 BFGS: 737 16:16:07 -469.617266 14.1877 BFGS: 738 16:16:07 -469.619658 14.2332 BFGS: 739 16:16:07 -469.621231 14.3061 BFGS: 740 16:16:07 -469.622095 14.2385 BFGS: 741 16:16:08 -469.622662 14.2233 BFGS: 742 16:16:08 -469.622935 14.1563 BFGS: 743 16:16:08 -469.623159 14.0768 BFGS: 744 16:16:08 -469.623200 14.0647 BFGS: 745 16:16:08 -469.623276 14.0470 BFGS: 746 16:16:08 -469.623300 14.0468 BFGS: 747 16:16:08 -469.623337 14.0545 BFGS: 748 16:16:08 -469.623379 14.0616 BFGS: 749 16:16:08 -469.623503 14.0778 BFGS: 750 16:16:08 -469.623797 14.1002 BFGS: 751 16:16:08 -469.624576 14.1373 BFGS: 752 16:16:08 -469.626552 14.1900 BFGS: 753 16:16:09 -469.631358 14.2604 BFGS: 754 16:16:09 -469.639347 14.3224 BFGS: 755 16:16:09 -469.651620 14.3737 BFGS: 756 16:16:09 -469.669007 14.4137 BFGS: 757 16:16:09 -469.692111 14.4431 BFGS: 758 16:16:09 -469.721551 14.4635 BFGS: 759 16:16:09 -469.757704 14.4732 BFGS: 760 16:16:09 -469.801464 14.4776 BFGS: 761 16:16:09 -469.852201 14.4634 BFGS: 762 16:16:09 -469.914589 14.4745 BFGS: 763 16:16:09 -469.973781 14.3682 BFGS: 764 16:16:10 -470.073263 14.5544 BFGS: 765 16:16:10 -470.142829 14.4083 BFGS: 766 16:16:10 -470.233762 14.3577 BFGS: 767 16:16:10 -470.332585 14.2725 BFGS: 768 16:16:10 -470.445718 14.1956 BFGS: 769 16:16:10 -470.571706 14.1041 BFGS: 770 16:16:10 -470.713546 14.0102 BFGS: 771 16:16:10 -470.871090 13.9010 BFGS: 772 16:16:10 -471.047427 13.7846 BFGS: 773 16:16:10 -471.242169 13.6466 BFGS: 774 16:16:10 -471.460182 13.4983 BFGS: 775 16:16:10 -471.698413 13.3143 BFGS: 776 16:16:11 -471.971029 13.1352 BFGS: 777 16:16:11 -472.249029 12.8296 BFGS: 778 16:16:11 -472.622005 12.6766 BFGS: 779 16:16:11 -472.895615 12.1168 BFGS: 780 16:16:11 -473.442992 11.9979 BFGS: 781 16:16:11 -473.757277 11.2833 BFGS: 782 16:16:11 -474.236527 11.3706 BFGS: 783 16:16:11 -474.669425 11.0559 BFGS: 784 16:16:11 -475.244210 11.4020 BFGS: 785 16:16:11 -475.774416 10.4186 BFGS: 786 16:16:11 -476.038238 9.1552 BFGS: 787 16:16:11 -476.211611 7.8771 BFGS: 788 16:16:12 -476.336866 7.1682 BFGS: 789 16:16:12 -476.454732 6.5762 BFGS: 790 16:16:12 -476.558361 5.9867 BFGS: 791 16:16:12 -476.655210 5.5156 BFGS: 792 16:16:12 -476.741639 5.0091 BFGS: 793 16:16:12 -476.820864 4.6345 BFGS: 794 16:16:12 -476.891863 4.1069 BFGS: 795 16:16:12 -476.955707 3.6543 BFGS: 796 16:16:12 -477.012417 3.2189 BFGS: 797 16:16:12 -477.062723 2.7903 BFGS: 798 16:16:12 -477.106881 2.3742 BFGS: 799 16:16:13 -477.145378 1.9673 BFGS: 800 16:16:13 -477.178581 1.6400 BFGS: 801 16:16:13 -477.206937 1.6147 BFGS: 802 16:16:13 -477.230902 1.6130 BFGS: 803 16:16:13 -477.250787 1.6021 BFGS: 804 16:16:13 -477.267043 1.5771 BFGS: 805 16:16:13 -477.280109 1.6320 BFGS: 806 16:16:13 -477.290433 1.7177 BFGS: 807 16:16:13 -477.298463 1.7181 BFGS: 808 16:16:13 -477.304622 1.6119 BFGS: 809 16:16:13 -477.309266 1.3767 BFGS: 810 16:16:13 -477.312608 0.9968 BFGS: 811 16:16:14 -477.314636 0.4856 BFGS: 812 16:16:14 -477.315160 0.1381 BFGS: 813 16:16:14 -477.315218 0.0274 BFGS: 814 16:16:14 -477.315221 0.0031 BFGS: 815 16:16:14 -477.315221 0.0020 BFGS: 816 16:16:14 -477.315221 0.0007 BFGS: 817 16:16:14 -477.315221 0.0002 BFGS: 818 16:16:14 -477.315221 0.0000 BFGS: 819 16:16:14 -477.315221 0.0000 BFGS: 820 16:16:14 -477.315221 0.0000 BFGS: 821 16:16:14 -477.315221 0.0000 BFGS: 822 16:16:15 -477.315221 0.0000 BFGS: 823 16:16:15 -477.315221 0.0000 BFGS: 824 16:16:15 -477.315221 0.0000 Minimization converged after 824 steps. Maximum force component: 1.4694604334882474e-08 eV/Angstrom Maximum stress component: 1.1860935629878882e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[8.67233373e-01 7.46232204e-12 8.77588876e-01] [1.32766627e-01 5.00000000e-01 6.22411124e-01] [1.32766627e-01 1.00000000e+00 1.22411124e-01] [8.67233373e-01 5.00000000e-01 3.77588876e-01] [6.16995844e-01 5.00000000e-01 7.94334719e-01] [3.83004156e-01 3.21140041e-12 7.05665281e-01] [3.83004156e-01 5.00000000e-01 2.05665281e-01] [6.16995844e-01 1.00000000e+00 2.94334719e-01]] cellpar = Cell([[4.202706248716382, 9.129988092186294e-16, 1.2035362466547594], [-1.0140638586406975e-16, 1.3607739514478356, -1.5263956645646714e-16], [-0.23110700700868758, -1.1665148235298651e-16, 2.345571740980748]]) forces = [[-5.24221318e-09 -1.46946043e-08 -5.15149330e-09] [ 5.24221318e-09 -1.46946043e-08 5.15149330e-09] [ 5.24221318e-09 1.46946043e-08 5.15149330e-09] [-5.24221318e-09 1.46946043e-08 -5.15149330e-09] [ 4.17725571e-09 8.66237675e-10 5.54932886e-09] [-4.17725571e-09 8.66237675e-10 -5.54932886e-09] [-4.17725571e-09 -8.66237675e-10 -5.54932886e-09] [ 4.17725571e-09 -8.66237675e-10 5.54932886e-09]] stress = [-5.54988621e-10 5.96247462e-10 -1.18609356e-09 -7.34371844e-25 1.37376878e-10 -1.16918383e-26] energy per atom = -59.664402576649024 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB_mP8_14_e_e, while relaxed is AB_hR4_166_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.