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 14:18:19 41.536316 311.479855 BFGS: 1 14:18:19 -23.678059 62.782652 BFGS: 2 14:18:19 -28.979713 37.827778 BFGS: 3 14:18:19 -32.242840 20.813632 BFGS: 4 14:18:20 -33.825173 12.565568 BFGS: 5 14:18:20 -34.955735 7.645281 BFGS: 6 14:18:20 -35.998897 4.438066 BFGS: 7 14:18:20 -37.056071 4.282752 BFGS: 8 14:18:20 -38.161492 5.729975 BFGS: 9 14:18:20 -39.389112 8.410387 BFGS: 10 14:18:20 -40.872171 11.152924 BFGS: 11 14:18:20 -42.828004 13.936818 BFGS: 12 14:18:20 -45.568289 16.866059 BFGS: 13 14:18:20 -49.455990 19.988807 BFGS: 14 14:18:20 -54.408200 22.666705 BFGS: 15 14:18:20 -59.562500 22.856800 BFGS: 16 14:18:20 -62.177661 19.523025 BFGS: 17 14:18:20 -63.542442 21.095652 BFGS: 18 14:18:20 -65.688258 23.593430 BFGS: 19 14:18:20 -68.509160 26.451637 BFGS: 20 14:18:20 -71.847342 28.077874 BFGS: 21 14:18:20 -74.955440 23.241775 BFGS: 22 14:18:21 -75.922764 13.727561 BFGS: 23 14:18:21 -77.061554 14.543525 BFGS: 24 14:18:21 -77.870041 14.357196 BFGS: 25 14:18:21 -78.661562 14.168005 BFGS: 26 14:18:21 -79.461178 14.430374 BFGS: 27 14:18:21 -80.278286 17.199571 BFGS: 28 14:18:21 -81.264472 14.115908 BFGS: 29 14:18:21 -82.232890 12.341201 BFGS: 30 14:18:21 -83.099731 10.768641 BFGS: 31 14:18:21 -84.332048 11.155278 BFGS: 32 14:18:21 -85.590172 16.552283 BFGS: 33 14:18:21 -86.999422 14.924996 BFGS: 34 14:18:21 -88.397450 13.352671 BFGS: 35 14:18:21 -89.870902 14.188387 BFGS: 36 14:18:21 -91.507808 14.603834 BFGS: 37 14:18:21 -93.064414 14.583660 BFGS: 38 14:18:21 -95.020566 15.671064 BFGS: 39 14:18:21 -97.197112 16.763949 BFGS: 40 14:18:21 -99.641026 18.010748 BFGS: 41 14:18:22 -102.339534 19.314103 BFGS: 42 14:18:22 -105.278924 20.626098 BFGS: 43 14:18:22 -108.399619 21.695384 BFGS: 44 14:18:22 -111.617495 22.286242 BFGS: 45 14:18:22 -114.757722 22.042708 BFGS: 46 14:18:22 -117.656464 20.673977 BFGS: 47 14:18:23 -120.221326 18.043485 BFGS: 48 14:18:24 -121.920008 15.394362 BFGS: 49 14:18:24 -123.155501 14.689799 BFGS: 50 14:18:24 -124.175357 14.505365 BFGS: 51 14:18:24 -125.092488 14.345828 BFGS: 52 14:18:24 -125.958391 14.200253 BFGS: 53 14:18:25 -126.800870 14.063762 BFGS: 54 14:18:25 -127.636094 13.931736 BFGS: 55 14:18:25 -128.473048 13.697465 BFGS: 56 14:18:25 -129.327542 13.395923 BFGS: 57 14:18:26 -130.183719 12.828880 BFGS: 58 14:18:26 -131.014022 11.984225 BFGS: 59 14:18:26 -131.822949 10.972278 BFGS: 60 14:18:27 -132.630600 12.174765 BFGS: 61 14:18:28 -133.428772 14.618568 BFGS: 62 14:18:28 -134.246285 17.097876 BFGS: 63 14:18:28 -135.094370 19.811739 BFGS: 64 14:18:28 -136.020996 22.454637 BFGS: 65 14:18:29 -136.924718 25.159530 BFGS: 66 14:18:29 -137.837753 27.971212 BFGS: 67 14:18:30 -138.771809 30.753887 BFGS: 68 14:18:30 -139.725008 33.538210 BFGS: 69 14:18:30 -140.713979 36.219255 BFGS: 70 14:18:31 -141.742723 38.817123 BFGS: 71 14:18:31 -142.834036 41.266701 BFGS: 72 14:18:32 -144.012970 43.545170 BFGS: 73 14:18:32 -145.326527 45.535846 BFGS: 74 14:18:33 -146.781236 47.661496 BFGS: 75 14:18:33 -148.352660 49.854516 BFGS: 76 14:18:34 -150.058638 51.931996 BFGS: 77 14:18:34 -151.890225 53.940683 BFGS: 78 14:18:34 -153.859701 55.880382 BFGS: 79 14:18:35 -155.948664 57.777823 BFGS: 80 14:18:36 -158.100619 59.692669 BFGS: 81 14:18:37 -160.121206 61.880205 BFGS: 82 14:18:37 -161.728794 64.719012 BFGS: 83 14:18:38 -163.364119 67.646388 BFGS: 84 14:18:38 -165.033018 69.881027 BFGS: 85 14:18:39 -166.797980 71.561084 BFGS: 86 14:18:39 -168.624973 72.382282 BFGS: 87 14:18:40 -170.590531 72.053546 BFGS: 88 14:18:40 -172.490379 70.527264 BFGS: 89 14:18:41 -174.018369 68.543778 BFGS: 90 14:18:41 -175.348277 66.402028 BFGS: 91 14:18:41 -176.567046 65.007327 BFGS: 92 14:18:42 -177.732260 63.677415 BFGS: 93 14:18:42 -178.866940 62.282995 BFGS: 94 14:18:42 -180.199768 61.221821 BFGS: 95 14:18:43 -181.529440 60.100762 BFGS: 96 14:18:43 -182.862934 58.923461 BFGS: 97 14:18:43 -184.193948 57.682285 BFGS: 98 14:18:44 -185.518347 56.363461 BFGS: 99 14:18:44 -186.833049 54.941281 BFGS: 100 14:18:44 -188.138939 53.397870 BFGS: 101 14:18:44 -189.427785 51.688477 BFGS: 102 14:18:44 -190.701352 49.753040 BFGS: 103 14:18:44 -191.961974 47.550341 BFGS: 104 14:18:44 -193.227102 45.043708 BFGS: 105 14:18:45 -194.509758 42.495509 BFGS: 106 14:18:45 -195.854453 41.051263 BFGS: 107 14:18:45 -197.287309 39.085122 BFGS: 108 14:18:46 -198.502708 37.201979 BFGS: 109 14:18:46 -199.564496 35.404083 BFGS: 110 14:18:46 -200.528744 33.797896 BFGS: 111 14:18:47 -201.437585 32.361510 BFGS: 112 14:18:47 -202.316581 31.084362 BFGS: 113 14:18:48 -203.177774 29.921849 BFGS: 114 14:18:48 -204.021902 28.878955 BFGS: 115 14:18:49 -204.847556 27.908611 BFGS: 116 14:18:49 -205.657653 26.969612 BFGS: 117 14:18:49 -206.460136 25.975012 BFGS: 118 14:18:50 -207.245637 25.108311 BFGS: 119 14:18:50 -207.982456 24.319955 BFGS: 120 14:18:51 -208.666314 24.472497 BFGS: 121 14:18:51 -209.313681 24.642391 BFGS: 122 14:18:52 -210.098552 24.802076 BFGS: 123 14:18:52 -211.707695 25.972527 BFGS: 124 14:18:53 -213.446298 27.188879 BFGS: 125 14:18:53 -215.273994 28.586330 BFGS: 126 14:18:53 -217.232931 30.046646 BFGS: 127 14:18:54 -219.347865 31.706136 BFGS: 128 14:18:54 -221.664358 33.444754 BFGS: 129 14:18:54 -224.194980 35.350200 BFGS: 130 14:18:54 -226.964289 37.347025 BFGS: 131 14:18:55 -230.005415 39.511140 BFGS: 132 14:18:55 -233.313960 41.802039 BFGS: 133 14:18:56 -236.964069 44.309671 BFGS: 134 14:18:56 -240.833293 46.803978 BFGS: 135 14:18:56 -245.038208 49.474790 BFGS: 136 14:18:57 -249.537244 52.146897 BFGS: 137 14:18:58 -254.246061 54.669650 BFGS: 138 14:18:59 -259.221388 57.180352 BFGS: 139 14:18:59 -264.397570 59.429440 BFGS: 140 14:19:00 -269.665726 61.121782 BFGS: 141 14:19:01 -275.125240 62.592635 BFGS: 142 14:19:01 -280.488007 63.437544 BFGS: 143 14:19:02 -285.032644 63.622516 BFGS: 144 14:19:02 -288.493573 63.375055 BFGS: 145 14:19:02 -291.061279 63.118023 BFGS: 146 14:19:03 -293.051539 62.824453 BFGS: 147 14:19:03 -294.664431 62.718551 BFGS: 148 14:19:04 -296.075669 62.519821 BFGS: 149 14:19:04 -297.291312 62.678932 BFGS: 150 14:19:04 -298.450182 62.476646 BFGS: 151 14:19:05 -299.484251 62.766617 BFGS: 152 14:19:05 -300.518803 62.497336 BFGS: 153 14:19:06 -301.477670 62.586050 BFGS: 154 14:19:06 -302.408758 62.523167 BFGS: 155 14:19:06 -303.305628 62.431974 BFGS: 156 14:19:07 -304.177933 62.362039 BFGS: 157 14:19:07 -305.027363 62.261305 BFGS: 158 14:19:07 -305.877131 62.091320 BFGS: 159 14:19:08 -306.710891 61.880224 BFGS: 160 14:19:08 -307.544245 61.611031 BFGS: 161 14:19:09 -308.374326 61.326374 BFGS: 162 14:19:09 -309.202391 60.940899 BFGS: 163 14:19:09 -310.029963 60.504418 BFGS: 164 14:19:10 -310.851572 59.985585 BFGS: 165 14:19:10 -311.679373 59.349514 BFGS: 166 14:19:10 -312.509003 58.656007 BFGS: 167 14:19:11 -313.350923 57.868562 BFGS: 168 14:19:12 -314.193356 56.934082 BFGS: 169 14:19:12 -315.053864 55.827381 BFGS: 170 14:19:13 -315.928861 54.553817 BFGS: 171 14:19:13 -316.816736 53.111189 BFGS: 172 14:19:14 -317.718059 51.422171 BFGS: 173 14:19:14 -318.641938 49.476604 BFGS: 174 14:19:14 -319.590070 47.243228 BFGS: 175 14:19:15 -320.553892 45.572246 BFGS: 176 14:19:15 -321.519807 46.455515 BFGS: 177 14:19:16 -322.488390 47.310690 BFGS: 178 14:19:16 -323.455095 48.151251 BFGS: 179 14:19:16 -324.399670 48.931338 BFGS: 180 14:19:17 -325.317052 49.685189 BFGS: 181 14:19:17 -326.194074 50.344949 BFGS: 182 14:19:17 -327.030502 50.933946 BFGS: 183 14:19:18 -327.824465 51.409369 BFGS: 184 14:19:18 -328.573392 51.762699 BFGS: 185 14:19:18 -329.279006 52.005789 BFGS: 186 14:19:18 -329.947382 52.144053 BFGS: 187 14:19:19 -330.584551 52.168337 BFGS: 188 14:19:19 -331.195261 52.091053 BFGS: 189 14:19:19 -331.784675 51.911248 BFGS: 190 14:19:20 -332.354708 51.634706 BFGS: 191 14:19:20 -332.910629 51.285601 BFGS: 192 14:19:21 -333.454086 50.836936 BFGS: 193 14:19:21 -333.991214 50.318777 BFGS: 194 14:19:21 -334.523308 49.705514 BFGS: 195 14:19:22 -335.056289 49.021646 BFGS: 196 14:19:22 -335.589991 48.244813 BFGS: 197 14:19:22 -336.127572 47.379969 BFGS: 198 14:19:23 -336.669995 46.423916 BFGS: 199 14:19:23 -337.215436 45.398345 BFGS: 200 14:19:24 -337.767095 44.288365 BFGS: 201 14:19:24 -338.325362 43.089371 BFGS: 202 14:19:24 -338.886141 41.814171 BFGS: 203 14:19:25 -339.463244 40.462615 BFGS: 204 14:19:25 -340.053973 38.623853 BFGS: 205 14:19:26 -340.647122 36.771882 BFGS: 206 14:19:26 -341.243199 34.829024 BFGS: 207 14:19:26 -341.843877 34.770982 BFGS: 208 14:19:27 -342.471287 36.588368 BFGS: 209 14:19:27 -343.110494 38.390240 BFGS: 210 14:19:27 -343.807012 40.260358 BFGS: 211 14:19:28 -344.598347 42.185624 BFGS: 212 14:19:28 -345.601842 44.215674 BFGS: 213 14:19:28 -346.993831 48.438016 BFGS: 214 14:19:29 -348.354417 53.421301 BFGS: 215 14:19:29 -349.798887 57.714003 BFGS: 216 14:19:29 -351.329779 61.682304 BFGS: 217 14:19:30 -352.946343 65.490828 BFGS: 218 14:19:30 -354.628725 69.117324 BFGS: 219 14:19:30 -356.354107 72.490429 BFGS: 220 14:19:31 -358.119262 75.657192 BFGS: 221 14:19:31 -359.926714 78.646977 BFGS: 222 14:19:31 -361.762695 81.263026 BFGS: 223 14:19:32 -363.619848 83.574762 BFGS: 224 14:19:32 -365.500298 85.467470 BFGS: 225 14:19:32 -367.398438 86.913111 BFGS: 226 14:19:32 -369.318894 87.872110 BFGS: 227 14:19:32 -371.244167 88.067009 BFGS: 228 14:19:32 -373.149379 87.684743 BFGS: 229 14:19:32 -375.016833 86.702826 BFGS: 230 14:19:33 -376.989770 84.206319 BFGS: 231 14:19:33 -378.837436 81.418699 BFGS: 232 14:19:34 -381.140304 72.923127 BFGS: 233 14:19:34 -382.326888 68.436606 BFGS: 234 14:19:35 -383.678652 62.849487 BFGS: 235 14:19:35 -384.415696 60.024896 BFGS: 236 14:19:35 -385.076088 57.433245 BFGS: 237 14:19:36 -385.635707 55.072208 BFGS: 238 14:19:36 -386.151193 52.909275 BFGS: 239 14:19:37 -386.631555 50.835783 BFGS: 240 14:19:37 -387.088954 48.752624 BFGS: 241 14:19:37 -387.560893 46.707814 BFGS: 242 14:19:38 -388.011816 44.615377 BFGS: 243 14:19:38 -388.475461 42.473759 BFGS: 244 14:19:39 -388.932342 40.250548 BFGS: 245 14:19:39 -389.389251 37.953401 BFGS: 246 14:19:40 -389.842162 35.581793 BFGS: 247 14:19:40 -390.298213 33.139541 BFGS: 248 14:19:40 -390.750298 30.614183 BFGS: 249 14:19:41 -391.213229 27.978836 BFGS: 250 14:19:41 -391.667185 25.288753 BFGS: 251 14:19:41 -392.125473 22.518143 BFGS: 252 14:19:42 -392.576000 19.682596 BFGS: 253 14:19:42 -393.022173 16.808482 BFGS: 254 14:19:43 -393.448167 15.291134 BFGS: 255 14:19:43 -393.878339 14.292672 BFGS: 256 14:19:44 -394.270796 13.385273 BFGS: 257 14:19:44 -394.666236 12.509768 BFGS: 258 14:19:45 -395.025883 11.732906 BFGS: 259 14:19:45 -395.383220 11.030468 BFGS: 260 14:19:45 -395.697207 10.429455 BFGS: 261 14:19:46 -396.010650 10.017455 BFGS: 262 14:19:46 -396.283933 10.016008 BFGS: 263 14:19:46 -396.545857 12.176179 BFGS: 264 14:19:46 -396.774361 14.731921 BFGS: 265 14:19:47 -396.989683 17.250666 BFGS: 266 14:19:47 -397.179219 19.668216 BFGS: 267 14:19:48 -397.361971 21.945912 BFGS: 268 14:19:48 -397.532533 24.126961 BFGS: 269 14:19:49 -397.695943 26.218596 BFGS: 270 14:19:49 -397.855829 28.237608 BFGS: 271 14:19:49 -398.001498 30.208914 BFGS: 272 14:19:50 -398.153530 32.088081 BFGS: 273 14:19:50 -398.296230 33.937432 BFGS: 274 14:19:50 -398.442984 35.725129 BFGS: 275 14:19:51 -398.586549 37.493945 BFGS: 276 14:19:51 -398.728946 39.221704 BFGS: 277 14:19:52 -398.869934 40.912948 BFGS: 278 14:19:52 -398.994680 42.590888 BFGS: 279 14:19:52 -399.139104 44.154327 BFGS: 280 14:19:52 -399.284535 45.649880 BFGS: 281 14:19:53 -399.577685 46.965795 BFGS: 282 14:19:53 -399.868781 48.126610 BFGS: 283 14:19:54 -400.315316 47.676925 BFGS: 284 14:19:54 -400.778505 47.357774 BFGS: 285 14:19:55 -401.305562 47.416441 BFGS: 286 14:19:55 -401.901516 47.678794 BFGS: 287 14:19:55 -402.576859 48.057433 BFGS: 288 14:19:56 -403.351854 48.736431 BFGS: 289 14:19:56 -404.247600 49.638002 BFGS: 290 14:19:57 -405.283425 50.772386 BFGS: 291 14:19:57 -406.471264 51.928346 BFGS: 292 14:19:57 -407.819032 53.345132 BFGS: 293 14:19:57 -409.341857 54.850016 BFGS: 294 14:19:57 -411.040418 56.463927 BFGS: 295 14:19:58 -412.913449 58.149959 BFGS: 296 14:19:58 -414.957162 59.910770 BFGS: 297 14:19:58 -417.138918 61.652140 BFGS: 298 14:19:59 -419.411136 63.335620 BFGS: 299 14:19:59 -421.675256 64.917647 BFGS: 300 14:20:00 -423.717503 66.105537 BFGS: 301 14:20:00 -425.480188 66.921206 BFGS: 302 14:20:00 -426.903602 67.312831 BFGS: 303 14:20:01 -427.998281 67.373175 BFGS: 304 14:20:01 -428.813657 67.101697 BFGS: 305 14:20:02 -429.426421 66.524988 BFGS: 306 14:20:02 -429.898296 65.742926 BFGS: 307 14:20:02 -430.279469 64.863931 BFGS: 308 14:20:03 -430.600730 63.861130 BFGS: 309 14:20:03 -430.875905 62.842375 BFGS: 310 14:20:04 -431.116528 61.845885 BFGS: 311 14:20:04 -431.336363 60.869355 BFGS: 312 14:20:05 -431.543170 59.915797 BFGS: 313 14:20:05 -431.742417 58.986056 BFGS: 314 14:20:05 -431.938149 58.081843 BFGS: 315 14:20:06 -432.133695 57.204481 BFGS: 316 14:20:06 -432.331943 56.354900 BFGS: 317 14:20:07 -432.535582 55.557453 BFGS: 318 14:20:07 -432.746359 54.770800 BFGS: 319 14:20:08 -432.967934 54.010055 BFGS: 320 14:20:08 -433.200677 53.266866 BFGS: 321 14:20:08 -433.447644 52.541335 BFGS: 322 14:20:08 -433.709846 51.850901 BFGS: 323 14:20:09 -433.987604 51.165256 BFGS: 324 14:20:09 -434.288190 50.468577 BFGS: 325 14:20:09 -434.603985 49.806106 BFGS: 326 14:20:10 -434.941781 49.139733 BFGS: 327 14:20:10 -435.300628 48.479267 BFGS: 328 14:20:10 -435.682202 47.815536 BFGS: 329 14:20:11 -436.085474 47.149813 BFGS: 330 14:20:11 -436.510791 46.513694 BFGS: 331 14:20:12 -436.958852 45.862498 BFGS: 332 14:20:12 -437.430203 45.195397 BFGS: 333 14:20:13 -437.925070 44.463257 BFGS: 334 14:20:13 -438.442975 43.736668 BFGS: 335 14:20:14 -438.985582 42.957507 BFGS: 336 14:20:14 -439.549682 42.146334 BFGS: 337 14:20:14 -440.140077 41.324473 BFGS: 338 14:20:15 -440.751139 40.421102 BFGS: 339 14:20:15 -441.388851 39.413520 BFGS: 340 14:20:16 -442.036799 38.434894 BFGS: 341 14:20:16 -442.724582 37.254902 BFGS: 342 14:20:16 -443.377831 36.193026 BFGS: 343 14:20:17 -444.127297 34.563812 BFGS: 344 14:20:17 -444.727987 33.698455 BFGS: 345 14:20:18 -445.523484 31.605033 BFGS: 346 14:20:18 -446.153165 30.449810 BFGS: 347 14:20:19 -446.894794 28.609041 BFGS: 348 14:20:19 -447.577066 26.986732 BFGS: 349 14:20:19 -448.291077 25.043232 BFGS: 350 14:20:20 -448.973775 23.194198 BFGS: 351 14:20:20 -449.672367 21.137313 BFGS: 352 14:20:21 -450.347498 19.198245 BFGS: 353 14:20:21 -451.023796 17.198477 BFGS: 354 14:20:22 -451.678905 15.364119 BFGS: 355 14:20:23 -452.340427 15.225796 BFGS: 356 14:20:23 -452.993748 16.185082 BFGS: 357 14:20:23 -453.656773 18.566942 BFGS: 358 14:20:24 -454.323745 20.913002 BFGS: 359 14:20:24 -454.991680 23.222631 BFGS: 360 14:20:25 -455.711569 25.651605 BFGS: 361 14:20:25 -456.361098 27.776418 BFGS: 362 14:20:26 -457.021397 29.863368 BFGS: 363 14:20:26 -457.685797 31.893483 BFGS: 364 14:20:26 -458.352277 33.825740 BFGS: 365 14:20:27 -459.023459 35.680013 BFGS: 366 14:20:27 -459.701923 37.496568 BFGS: 367 14:20:28 -460.387343 39.218766 BFGS: 368 14:20:28 -461.081268 40.873300 BFGS: 369 14:20:28 -461.783434 42.416636 BFGS: 370 14:20:29 -462.497262 43.893619 BFGS: 371 14:20:29 -463.223703 45.268242 BFGS: 372 14:20:30 -463.958838 46.566052 BFGS: 373 14:20:30 -464.670227 47.673562 BFGS: 374 14:20:30 -465.353061 48.523523 BFGS: 375 14:20:31 -466.012972 49.129600 BFGS: 376 14:20:31 -466.671096 49.314374 BFGS: 377 14:20:31 -467.179785 48.819509 BFGS: 378 14:20:32 -467.609193 49.267080 BFGS: 379 14:20:32 -468.011412 49.281886 BFGS: 380 14:20:32 -468.369526 50.099366 BFGS: 381 14:20:32 -468.664391 48.480072 BFGS: 382 14:20:33 -468.850813 49.001028 BFGS: 383 14:20:33 -469.039462 47.528135 BFGS: 384 14:20:33 -469.207743 46.367723 BFGS: 385 14:20:34 -469.374597 45.216880 BFGS: 386 14:20:34 -469.545587 44.161838 BFGS: 387 14:20:35 -469.720555 43.272127 BFGS: 388 14:20:35 -469.895511 42.637745 BFGS: 389 14:20:35 -470.064174 42.367204 BFGS: 390 14:20:36 -470.218371 42.635982 BFGS: 391 14:20:36 -470.351281 43.703811 BFGS: 392 14:20:36 -470.459879 46.005177 BFGS: 393 14:20:37 -470.524686 48.126430 BFGS: 394 14:20:37 -470.592668 50.866239 BFGS: 395 14:20:38 -470.624998 52.036610 BFGS: 396 14:20:38 -470.645928 52.483085 BFGS: 397 14:20:39 -470.666051 52.739201 BFGS: 398 14:20:39 -470.701663 53.100493 BFGS: 399 14:20:40 -470.759269 53.623578 BFGS: 400 14:20:40 -470.856634 54.306301 BFGS: 401 14:20:41 -471.023862 55.094470 BFGS: 402 14:20:41 -471.330322 55.668784 BFGS: 403 14:20:41 -472.012003 55.458875 BFGS: 404 14:20:41 -473.204721 52.741450 BFGS: 405 14:20:42 -474.757930 53.640826 BFGS: 406 14:20:42 -475.984172 52.675802 BFGS: 407 14:20:42 -477.093186 49.694601 BFGS: 408 14:20:43 -478.155617 45.638208 BFGS: 409 14:20:43 -479.196260 41.017546 BFGS: 410 14:20:44 -480.208797 35.902480 BFGS: 411 14:20:44 -481.183478 30.274807 BFGS: 412 14:20:44 -482.086669 24.112806 BFGS: 413 14:20:45 -482.873201 17.181027 BFGS: 414 14:20:45 -483.431327 8.574459 BFGS: 415 14:20:45 -483.576159 3.027425 BFGS: 416 14:20:46 -483.587752 1.284156 BFGS: 417 14:20:46 -483.591138 1.084760 BFGS: 418 14:20:46 -483.591543 1.198283 BFGS: 419 14:20:47 -483.591661 1.177074 BFGS: 420 14:20:47 -483.591677 1.177270 BFGS: 421 14:20:47 -483.591689 1.183330 BFGS: 422 14:20:48 -483.591690 1.185670 BFGS: 423 14:20:48 -483.591694 1.191055 BFGS: 424 14:20:48 -483.591698 1.194438 BFGS: 425 14:20:49 -483.591714 1.203556 BFGS: 426 14:20:49 -483.591750 1.216408 BFGS: 427 14:20:49 -483.591852 1.238831 BFGS: 428 14:20:50 -483.592110 1.274631 BFGS: 429 14:20:50 -483.592780 1.332070 BFGS: 430 14:20:50 -483.594449 1.415007 BFGS: 431 14:20:50 -483.598337 1.501418 BFGS: 432 14:20:51 -483.605931 1.478577 BFGS: 433 14:20:51 -483.616109 1.129487 BFGS: 434 14:20:52 -483.623059 0.536094 BFGS: 435 14:20:52 -483.624881 0.127474 BFGS: 436 14:20:53 -483.625028 0.010866 BFGS: 437 14:20:53 -483.625031 0.002676 BFGS: 438 14:20:53 -483.625032 0.001231 BFGS: 439 14:20:54 -483.625032 0.000349 BFGS: 440 14:20:54 -483.625032 0.000039 BFGS: 441 14:20:55 -483.625032 0.000004 BFGS: 442 14:20:55 -483.625032 0.000001 BFGS: 443 14:20:55 -483.625032 0.000000 BFGS: 444 14:20:56 -483.625032 0.000000 BFGS: 445 14:20:56 -483.625032 0.000000 Minimization converged after 445 steps. Maximum force component: 2.1229921439531656e-09 eV/Angstrom Maximum stress component: 1.4104087640152978e-09 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'O', 'O', 'O', 'O'] basis = [[0.86243565 0.25 0.94378217] [0.13756435 0.75 0.55621783] [0.13756435 0.75 0.05621783] [0.86243565 0.25 0.44378217] [0.61179085 0.75 0.81910457] [0.38820915 0.25 0.68089543] [0.38820915 0.25 0.18089543] [0.61179085 0.75 0.31910457]] cellpar = Cell([[1.8428050960410436, 2.108980719165555e-16, -3.4040300455335624], [-1.3861131413833624e-16, 1.3690040860409296, 1.1693960007575695e-17], [2.713209344981453, 2.732430714013884e-16, 0.3676734974549718]]) forces = [[ 1.65062737e-09 9.65910284e-10 2.03236186e-10] [-1.65062737e-09 9.65910284e-10 -2.03236186e-10] [-1.65062737e-09 -9.65910284e-10 -2.03236186e-10] [ 1.65062737e-09 -9.65910284e-10 2.03236186e-10] [ 1.62213678e-09 1.30195845e-09 -2.12299214e-09] [-1.62213678e-09 1.30195845e-09 2.12299214e-09] [-1.62213678e-09 -1.30195845e-09 2.12299214e-09] [ 1.62213678e-09 -1.30195845e-09 -2.12299214e-09]] stress = [ 4.39395787e-10 -9.84005895e-10 -1.01687556e-09 -1.31064830e-25 -1.41040876e-09 1.34878637e-25] energy per atom = -60.453128941669505 =============================================== 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_tP4_129_c_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.