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 12:01:37 41.536316 311.479855 BFGS: 1 12:01:37 -23.678059 62.782652 BFGS: 2 12:01:37 -28.979713 37.827778 BFGS: 3 12:01:37 -32.242840 20.813632 BFGS: 4 12:01:37 -33.825173 12.565568 BFGS: 5 12:01:37 -34.955735 7.645281 BFGS: 6 12:01:37 -35.998897 4.438066 BFGS: 7 12:01:37 -37.056071 4.282752 BFGS: 8 12:01:37 -38.161492 5.729975 BFGS: 9 12:01:37 -39.389112 8.410387 BFGS: 10 12:01:37 -40.872171 11.152924 BFGS: 11 12:01:37 -42.828004 13.936818 BFGS: 12 12:01:37 -45.568289 16.866059 BFGS: 13 12:01:37 -49.455990 19.988807 BFGS: 14 12:01:38 -54.408200 22.666705 BFGS: 15 12:01:38 -59.562500 22.856800 BFGS: 16 12:01:38 -62.177661 19.523025 BFGS: 17 12:01:38 -63.542442 21.095652 BFGS: 18 12:01:38 -65.688258 23.593430 BFGS: 19 12:01:38 -68.509160 26.451637 BFGS: 20 12:01:38 -71.847342 28.077874 BFGS: 21 12:01:38 -74.955440 23.241775 BFGS: 22 12:01:38 -75.922764 13.727561 BFGS: 23 12:01:38 -77.061554 14.543525 BFGS: 24 12:01:38 -77.870041 14.357196 BFGS: 25 12:01:38 -78.661562 14.168005 BFGS: 26 12:01:38 -79.461178 14.430374 BFGS: 27 12:01:38 -80.278286 17.199571 BFGS: 28 12:01:38 -81.264472 14.115908 BFGS: 29 12:01:38 -82.232890 12.341201 BFGS: 30 12:01:38 -83.099731 10.768641 BFGS: 31 12:01:38 -84.332048 11.155278 BFGS: 32 12:01:38 -85.590172 16.552283 BFGS: 33 12:01:38 -86.999422 14.924996 BFGS: 34 12:01:38 -88.397450 13.352671 BFGS: 35 12:01:38 -89.870902 14.188387 BFGS: 36 12:01:38 -91.507808 14.603834 BFGS: 37 12:01:38 -93.064414 14.583660 BFGS: 38 12:01:38 -95.020566 15.671064 BFGS: 39 12:01:38 -97.197112 16.763949 BFGS: 40 12:01:39 -99.641026 18.010748 BFGS: 41 12:01:39 -102.339534 19.314103 BFGS: 42 12:01:39 -105.278925 20.626098 BFGS: 43 12:01:39 -108.399619 21.695384 BFGS: 44 12:01:39 -111.617495 22.286242 BFGS: 45 12:01:39 -114.757722 22.042708 BFGS: 46 12:01:39 -117.656464 20.673977 BFGS: 47 12:01:39 -120.221326 18.043485 BFGS: 48 12:01:39 -121.920008 15.394362 BFGS: 49 12:01:39 -123.155501 14.689799 BFGS: 50 12:01:39 -124.175357 14.505365 BFGS: 51 12:01:39 -125.092488 14.345828 BFGS: 52 12:01:39 -125.958391 14.200253 BFGS: 53 12:01:39 -126.800870 14.063762 BFGS: 54 12:01:39 -127.636094 13.931736 BFGS: 55 12:01:39 -128.473048 13.697465 BFGS: 56 12:01:39 -129.327542 13.395923 BFGS: 57 12:01:39 -130.183719 12.828880 BFGS: 58 12:01:39 -131.014022 11.984225 BFGS: 59 12:01:39 -131.822949 10.972278 BFGS: 60 12:01:39 -132.630600 12.174765 BFGS: 61 12:01:39 -133.428772 14.618568 BFGS: 62 12:01:39 -134.246285 17.097876 BFGS: 63 12:01:39 -135.094370 19.811739 BFGS: 64 12:01:39 -136.020996 22.454637 BFGS: 65 12:01:39 -136.924718 25.159530 BFGS: 66 12:01:39 -137.837753 27.971212 BFGS: 67 12:01:39 -138.771809 30.753888 BFGS: 68 12:01:40 -139.725008 33.538212 BFGS: 69 12:01:40 -140.713977 36.219260 BFGS: 70 12:01:40 -141.742720 38.817134 BFGS: 71 12:01:40 -142.834031 41.266717 BFGS: 72 12:01:40 -144.012963 43.545192 BFGS: 73 12:01:40 -145.326518 45.535874 BFGS: 74 12:01:40 -146.781223 47.661542 BFGS: 75 12:01:40 -148.352641 49.854580 BFGS: 76 12:01:40 -150.058610 51.932079 BFGS: 77 12:01:40 -151.890184 53.940793 BFGS: 78 12:01:40 -153.859641 55.880528 BFGS: 79 12:01:40 -155.948575 57.778019 BFGS: 80 12:01:40 -158.100483 59.692942 BFGS: 81 12:01:40 -160.120980 61.880624 BFGS: 82 12:01:40 -161.728686 64.719241 BFGS: 83 12:01:40 -163.363861 67.646819 BFGS: 84 12:01:40 -165.032733 69.881511 BFGS: 85 12:01:40 -166.797621 71.561597 BFGS: 86 12:01:40 -168.624544 72.382862 BFGS: 87 12:01:41 -170.590001 72.054263 BFGS: 88 12:01:41 -172.489861 70.528085 BFGS: 89 12:01:41 -174.017842 68.544683 BFGS: 90 12:01:41 -175.347735 66.403025 BFGS: 91 12:01:41 -176.566497 65.008654 BFGS: 92 12:01:41 -177.731716 63.678906 BFGS: 93 12:01:41 -178.866399 62.284639 BFGS: 94 12:01:41 -180.199586 61.224305 BFGS: 95 12:01:42 -181.529372 60.103947 BFGS: 96 12:01:42 -182.862786 58.927130 BFGS: 97 12:01:42 -184.193506 57.686083 BFGS: 98 12:01:42 -185.517402 56.366981 BFGS: 99 12:01:42 -186.831424 54.944066 BFGS: 100 12:01:43 -188.136550 53.399531 BFGS: 101 12:01:43 -189.424636 51.688660 BFGS: 102 12:01:43 -190.697585 49.751720 BFGS: 103 12:01:43 -191.957784 47.548125 BFGS: 104 12:01:44 -193.222511 45.042032 BFGS: 105 12:01:44 -194.504380 42.503718 BFGS: 106 12:01:44 -195.847242 41.062366 BFGS: 107 12:01:44 -197.279627 39.098695 BFGS: 108 12:01:44 -198.494445 37.217784 BFGS: 109 12:01:44 -199.555108 35.421827 BFGS: 110 12:01:44 -200.517456 33.818436 BFGS: 111 12:01:45 -201.423688 32.385819 BFGS: 112 12:01:45 -202.299577 31.113486 BFGS: 113 12:01:45 -203.157410 29.956545 BFGS: 114 12:01:45 -203.998051 28.919912 BFGS: 115 12:01:45 -204.820089 27.956402 BFGS: 116 12:01:45 -205.626497 27.013021 BFGS: 117 12:01:45 -206.426521 26.047495 BFGS: 118 12:01:45 -207.208152 25.174017 BFGS: 119 12:01:45 -207.941839 24.396768 BFGS: 120 12:01:46 -208.623225 24.476903 BFGS: 121 12:01:46 -209.268761 24.647265 BFGS: 122 12:01:46 -210.031530 24.785758 BFGS: 123 12:01:46 -211.541401 25.911700 BFGS: 124 12:01:47 -213.283328 27.138557 BFGS: 125 12:01:47 -215.092327 28.526294 BFGS: 126 12:01:47 -217.046706 30.007983 BFGS: 127 12:01:47 -219.144519 31.651512 BFGS: 128 12:01:47 -221.450942 33.410678 BFGS: 129 12:01:47 -223.963942 35.306743 BFGS: 130 12:01:48 -226.718296 37.307277 BFGS: 131 12:01:48 -229.743124 39.473717 BFGS: 132 12:01:48 -233.034783 41.765450 BFGS: 133 12:01:48 -236.664804 44.272240 BFGS: 134 12:01:48 -240.517707 46.766565 BFGS: 135 12:01:48 -244.704185 49.437328 BFGS: 136 12:01:49 -249.185651 52.112995 BFGS: 137 12:01:49 -253.879508 54.623622 BFGS: 138 12:01:49 -258.842522 57.114900 BFGS: 139 12:01:49 -264.014587 59.391779 BFGS: 140 12:01:49 -269.301558 61.144196 BFGS: 141 12:01:50 -274.729365 62.522955 BFGS: 142 12:01:50 -280.135676 63.483369 BFGS: 143 12:01:50 -284.802349 63.337455 BFGS: 144 12:01:50 -288.304137 63.607430 BFGS: 145 12:01:51 -291.141241 62.220568 BFGS: 146 12:01:51 -293.098630 62.933103 BFGS: 147 12:01:51 -294.940768 61.696554 BFGS: 148 12:01:51 -296.395053 61.808357 BFGS: 149 12:01:52 -297.714653 61.575651 BFGS: 150 12:01:52 -298.895091 61.571214 BFGS: 151 12:01:52 -300.007107 61.485910 BFGS: 152 12:01:52 -301.064104 61.410098 BFGS: 153 12:01:53 -302.080787 61.334907 BFGS: 154 12:01:53 -303.064150 61.170333 BFGS: 155 12:01:53 -304.016113 61.037802 BFGS: 156 12:01:53 -304.950992 60.843088 BFGS: 157 12:01:54 -305.863867 60.639174 BFGS: 158 12:01:54 -306.754577 60.369777 BFGS: 159 12:01:54 -307.647498 60.045526 BFGS: 160 12:01:54 -308.531410 59.693350 BFGS: 161 12:01:55 -309.419070 59.230304 BFGS: 162 12:01:55 -310.310418 58.717272 BFGS: 163 12:01:55 -311.210165 58.055280 BFGS: 164 12:01:55 -312.116518 57.270763 BFGS: 165 12:01:56 -313.029452 56.431403 BFGS: 166 12:01:56 -313.953551 55.366744 BFGS: 167 12:01:56 -314.890823 54.169983 BFGS: 168 12:01:56 -315.845283 52.757721 BFGS: 169 12:01:57 -316.824471 51.115071 BFGS: 170 12:01:57 -317.805361 49.237895 BFGS: 171 12:01:57 -318.815970 47.032524 BFGS: 172 12:01:57 -319.844960 44.537380 BFGS: 173 12:01:57 -320.884845 45.451119 BFGS: 174 12:01:57 -321.935375 46.288185 BFGS: 175 12:01:58 -322.999598 47.195062 BFGS: 176 12:01:58 -324.055053 47.993361 BFGS: 177 12:01:58 -325.099005 48.827177 BFGS: 178 12:01:58 -326.104001 49.536127 BFGS: 179 12:01:58 -327.074235 50.225925 BFGS: 180 12:01:58 -327.990666 50.754116 BFGS: 181 12:01:58 -328.864029 51.204388 BFGS: 182 12:01:59 -329.675486 51.470190 BFGS: 183 12:01:59 -330.444797 51.661586 BFGS: 184 12:01:59 -331.165537 51.688829 BFGS: 185 12:02:00 -331.852213 51.617168 BFGS: 186 12:02:00 -332.510482 51.427011 BFGS: 187 12:02:00 -333.140006 51.122072 BFGS: 188 12:02:00 -333.747427 50.735373 BFGS: 189 12:02:00 -334.339300 50.242040 BFGS: 190 12:02:01 -334.918856 49.666897 BFGS: 191 12:02:01 -335.487810 49.002161 BFGS: 192 12:02:01 -336.052623 48.259423 BFGS: 193 12:02:01 -336.611536 47.411025 BFGS: 194 12:02:02 -337.171565 46.484198 BFGS: 195 12:02:02 -337.738228 45.435773 BFGS: 196 12:02:02 -338.307475 44.269680 BFGS: 197 12:02:03 -338.883705 43.004741 BFGS: 198 12:02:03 -339.467501 41.617023 BFGS: 199 12:02:03 -340.062618 40.107396 BFGS: 200 12:02:03 -340.625478 38.606747 BFGS: 201 12:02:04 -341.145091 37.256009 BFGS: 202 12:02:04 -341.602248 36.027500 BFGS: 203 12:02:04 -342.010452 34.948443 BFGS: 204 12:02:05 -342.391800 35.881974 BFGS: 205 12:02:05 -342.763268 37.158654 BFGS: 206 12:02:05 -343.125389 38.241536 BFGS: 207 12:02:06 -343.481148 39.212519 BFGS: 208 12:02:06 -343.830422 40.026771 BFGS: 209 12:02:06 -344.173562 40.784535 BFGS: 210 12:02:06 -344.512638 41.385991 BFGS: 211 12:02:06 -344.850504 41.948348 BFGS: 212 12:02:06 -345.184889 42.398970 BFGS: 213 12:02:07 -345.515133 42.870796 BFGS: 214 12:02:07 -345.842591 43.175188 BFGS: 215 12:02:07 -346.169633 43.569000 BFGS: 216 12:02:07 -346.490796 43.812567 BFGS: 217 12:02:07 -346.815035 44.070346 BFGS: 218 12:02:07 -347.138022 44.261126 BFGS: 219 12:02:07 -347.461649 44.459530 BFGS: 220 12:02:08 -347.782637 44.601451 BFGS: 221 12:02:08 -348.103364 44.746162 BFGS: 222 12:02:08 -348.421805 44.850881 BFGS: 223 12:02:08 -348.739431 44.962701 BFGS: 224 12:02:08 -349.055723 45.032475 BFGS: 225 12:02:08 -349.370961 45.132343 BFGS: 226 12:02:08 -349.680852 45.165847 BFGS: 227 12:02:08 -349.991133 45.198312 BFGS: 228 12:02:08 -350.299177 45.193100 BFGS: 229 12:02:08 -350.606712 45.191713 BFGS: 230 12:02:08 -350.905005 45.191429 BFGS: 231 12:02:08 -351.205847 45.065594 BFGS: 232 12:02:08 -351.510299 45.034126 BFGS: 233 12:02:08 -351.806633 44.898094 BFGS: 234 12:02:08 -352.110151 44.788126 BFGS: 235 12:02:09 -352.412863 44.639043 BFGS: 236 12:02:09 -352.725142 44.541234 BFGS: 237 12:02:09 -353.053840 45.371285 BFGS: 238 12:02:09 -353.438327 46.387574 BFGS: 239 12:02:09 -353.796098 47.431169 BFGS: 240 12:02:09 -356.096541 54.424547 BFGS: 241 12:02:09 -358.280135 59.605684 BFGS: 242 12:02:09 -360.683532 64.693172 BFGS: 243 12:02:09 -363.086408 68.864478 BFGS: 244 12:02:09 -365.520962 72.207437 BFGS: 245 12:02:09 -367.816921 74.143043 BFGS: 246 12:02:09 -369.803412 74.483121 BFGS: 247 12:02:09 -371.341122 73.655342 BFGS: 248 12:02:09 -372.569944 71.819593 BFGS: 249 12:02:09 -373.574797 69.312271 BFGS: 250 12:02:09 -374.430923 66.520164 BFGS: 251 12:02:09 -375.207998 63.084034 BFGS: 252 12:02:10 -375.930215 59.632507 BFGS: 253 12:02:10 -376.619841 55.519666 BFGS: 254 12:02:10 -377.275815 53.786580 BFGS: 255 12:02:10 -377.902207 51.654954 BFGS: 256 12:02:10 -378.502162 51.094515 BFGS: 257 12:02:10 -379.084879 48.685450 BFGS: 258 12:02:10 -379.659076 48.149322 BFGS: 259 12:02:10 -380.217397 45.760450 BFGS: 260 12:02:10 -380.773253 44.932872 BFGS: 261 12:02:10 -381.330588 42.813296 BFGS: 262 12:02:10 -381.883801 42.247663 BFGS: 263 12:02:10 -382.444506 41.517337 BFGS: 264 12:02:10 -383.007669 40.516521 BFGS: 265 12:02:10 -383.582153 38.918711 BFGS: 266 12:02:11 -384.156337 36.861248 BFGS: 267 12:02:11 -384.732380 34.041002 BFGS: 268 12:02:11 -385.296803 30.469662 BFGS: 269 12:02:11 -385.846983 25.441031 BFGS: 270 12:02:11 -386.336624 19.146248 BFGS: 271 12:02:12 -386.606173 13.625444 BFGS: 272 12:02:12 -386.802905 11.159640 BFGS: 273 12:02:12 -386.938442 9.681608 BFGS: 274 12:02:13 -387.065864 8.979415 BFGS: 275 12:02:13 -387.183905 8.452957 BFGS: 276 12:02:13 -387.293970 8.114020 BFGS: 277 12:02:13 -387.394791 7.877929 BFGS: 278 12:02:14 -387.485686 7.754610 BFGS: 279 12:02:14 -387.566668 7.724409 BFGS: 280 12:02:14 -387.637181 7.731551 BFGS: 281 12:02:14 -387.698162 7.817159 BFGS: 282 12:02:15 -387.749942 7.971286 BFGS: 283 12:02:15 -387.794153 8.168659 BFGS: 284 12:02:15 -387.831550 8.379501 BFGS: 285 12:02:16 -387.864512 8.592339 BFGS: 286 12:02:16 -387.895214 8.876821 BFGS: 287 12:02:16 -387.925258 9.073062 BFGS: 288 12:02:16 -387.957447 9.592986 BFGS: 289 12:02:17 -387.993197 10.164608 BFGS: 290 12:02:17 -388.031812 10.685860 BFGS: 291 12:02:17 -388.075269 11.291632 BFGS: 292 12:02:17 -388.123396 11.868374 BFGS: 293 12:02:18 -388.176132 12.453943 BFGS: 294 12:02:18 -388.231723 12.984113 BFGS: 295 12:02:18 -388.290524 13.559930 BFGS: 296 12:02:19 -388.351780 14.115897 BFGS: 297 12:02:19 -388.414978 14.666615 BFGS: 298 12:02:19 -388.480039 15.214930 BFGS: 299 12:02:19 -388.547992 15.725097 BFGS: 300 12:02:20 -388.615176 16.243667 BFGS: 301 12:02:20 -388.678942 16.662060 BFGS: 302 12:02:20 -388.739937 16.955714 BFGS: 303 12:02:21 -388.814389 16.955192 BFGS: 304 12:02:21 -388.894242 16.823764 BFGS: 305 12:02:21 -389.012263 16.580930 BFGS: 306 12:02:22 -389.122545 16.434371 BFGS: 307 12:02:22 -389.233112 16.225893 BFGS: 308 12:02:22 -389.347393 15.796984 BFGS: 309 12:02:22 -389.457697 15.182836 BFGS: 310 12:02:23 -389.565577 14.604749 BFGS: 311 12:02:23 -389.686715 13.988935 BFGS: 312 12:02:23 -389.804010 13.221149 BFGS: 313 12:02:24 -389.922766 12.483806 BFGS: 314 12:02:24 -390.028315 12.027289 BFGS: 315 12:02:24 -390.140568 12.147459 BFGS: 316 12:02:24 -390.245608 12.308359 BFGS: 317 12:02:25 -390.351850 12.543412 BFGS: 318 12:02:25 -390.455066 12.820081 BFGS: 319 12:02:25 -390.551596 13.125914 BFGS: 320 12:02:26 -390.650716 13.425548 BFGS: 321 12:02:26 -390.739956 13.766834 BFGS: 322 12:02:26 -390.834667 14.082444 BFGS: 323 12:02:27 -390.926801 14.420920 BFGS: 324 12:02:27 -391.011380 14.772089 BFGS: 325 12:02:27 -391.102341 15.084759 BFGS: 326 12:02:28 -391.186476 15.406222 BFGS: 327 12:02:28 -391.347425 15.657764 BFGS: 328 12:02:28 -391.690805 15.218163 BFGS: 329 12:02:28 -391.964114 15.996679 BFGS: 330 12:02:29 -392.280778 16.688370 BFGS: 331 12:02:29 -392.636046 17.298927 BFGS: 332 12:02:29 -393.027464 17.804666 BFGS: 333 12:02:29 -393.451006 18.190809 BFGS: 334 12:02:30 -393.899719 18.426557 BFGS: 335 12:02:30 -394.362748 18.444691 BFGS: 336 12:02:30 -394.824830 18.147560 BFGS: 337 12:02:30 -395.264896 19.324962 BFGS: 338 12:02:30 -395.661691 21.056075 BFGS: 339 12:02:30 -396.002132 21.210604 BFGS: 340 12:02:31 -396.296173 19.720657 BFGS: 341 12:02:31 -396.565680 18.581918 BFGS: 342 12:02:31 -396.786258 16.583707 BFGS: 343 12:02:32 -396.999629 13.751124 BFGS: 344 12:02:32 -397.230840 13.082985 BFGS: 345 12:02:32 -397.526366 13.017191 BFGS: 346 12:02:32 -397.752095 11.166839 BFGS: 347 12:02:33 -397.909882 14.850719 BFGS: 348 12:02:33 -397.961451 17.495504 BFGS: 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BFGS: 374 12:02:40 -400.049445 5.731901 BFGS: 375 12:02:41 -400.088915 5.976163 BFGS: 376 12:02:41 -400.128314 6.217716 BFGS: 377 12:02:41 -400.167315 6.452562 BFGS: 378 12:02:42 -400.205733 6.684048 BFGS: 379 12:02:42 -400.243642 6.930005 BFGS: 380 12:02:43 -400.281332 7.138607 BFGS: 381 12:02:43 -400.318149 7.362522 BFGS: 382 12:02:43 -400.354457 7.568645 BFGS: 383 12:02:44 -400.390319 7.800664 BFGS: 384 12:02:44 -400.426002 8.004965 BFGS: 385 12:02:44 -400.460913 8.273402 BFGS: 386 12:02:45 -400.495022 8.527091 BFGS: 387 12:02:45 -400.528407 8.811510 BFGS: 388 12:02:45 -400.561089 9.036293 BFGS: 389 12:02:45 -400.593156 9.280276 BFGS: 390 12:02:46 -400.625480 9.482699 BFGS: 391 12:02:46 -400.657185 9.855394 BFGS: 392 12:02:46 -400.688731 10.107701 BFGS: 393 12:02:47 -400.719961 10.353276 BFGS: 394 12:02:47 -400.751402 10.603459 BFGS: 395 12:02:47 -400.782408 10.882462 BFGS: 396 12:02:48 -400.813745 11.107295 BFGS: 397 12:02:48 -400.845513 11.309057 BFGS: 398 12:02:48 -400.877562 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-469.238152 13.846407 BFGS: 717 12:04:09 -469.259740 13.327126 BFGS: 718 12:04:09 -469.276254 13.199510 BFGS: 719 12:04:10 -469.300343 13.009214 BFGS: 720 12:04:10 -469.327412 12.909620 BFGS: 721 12:04:10 -469.355642 12.998927 BFGS: 722 12:04:10 -469.384267 13.064142 BFGS: 723 12:04:10 -469.412224 13.096848 BFGS: 724 12:04:11 -469.438978 13.103934 BFGS: 725 12:04:11 -469.464061 13.090405 BFGS: 726 12:04:11 -469.487324 13.061391 BFGS: 727 12:04:11 -469.508669 13.112654 BFGS: 728 12:04:11 -469.527789 13.197032 BFGS: 729 12:04:12 -469.545158 13.301503 BFGS: 730 12:04:12 -469.560230 13.394285 BFGS: 731 12:04:12 -469.573848 13.520617 BFGS: 732 12:04:12 -469.584723 13.586037 BFGS: 733 12:04:13 -469.595293 13.792951 BFGS: 734 12:04:13 -469.602026 13.793278 BFGS: 735 12:04:13 -469.608775 13.967077 BFGS: 736 12:04:13 -469.613338 14.039821 BFGS: 737 12:04:14 -469.617266 14.187673 BFGS: 738 12:04:14 -469.619658 14.233158 BFGS: 739 12:04:14 -469.621231 14.306124 BFGS: 740 12:04:14 -469.622095 14.238543 BFGS: 741 12:04:14 -469.622662 14.223267 BFGS: 742 12:04:15 -469.622935 14.156321 BFGS: 743 12:04:15 -469.623159 14.076769 BFGS: 744 12:04:15 -469.623200 14.064691 BFGS: 745 12:04:15 -469.623276 14.046970 BFGS: 746 12:04:16 -469.623300 14.046771 BFGS: 747 12:04:16 -469.623337 14.054503 BFGS: 748 12:04:16 -469.623379 14.061632 BFGS: 749 12:04:16 -469.623503 14.077790 BFGS: 750 12:04:17 -469.623797 14.100218 BFGS: 751 12:04:17 -469.624576 14.137345 BFGS: 752 12:04:17 -469.626552 14.189969 BFGS: 753 12:04:17 -469.631358 14.260394 BFGS: 754 12:04:18 -469.639347 14.322384 BFGS: 755 12:04:18 -469.651620 14.373721 BFGS: 756 12:04:18 -469.669007 14.413721 BFGS: 757 12:04:18 -469.692111 14.443132 BFGS: 758 12:04:19 -469.721551 14.463461 BFGS: 759 12:04:19 -469.757704 14.473165 BFGS: 760 12:04:19 -469.801464 14.477620 BFGS: 761 12:04:19 -469.852201 14.463395 BFGS: 762 12:04:19 -469.914589 14.474496 BFGS: 763 12:04:20 -469.973781 14.368221 BFGS: 764 12:04:20 -470.073263 14.554355 BFGS: 765 12:04:20 -470.142829 14.408281 BFGS: 766 12:04:20 -470.233762 14.357697 BFGS: 767 12:04:21 -470.332585 14.272535 BFGS: 768 12:04:21 -470.445718 14.195613 BFGS: 769 12:04:21 -470.571706 14.104089 BFGS: 770 12:04:21 -470.713546 14.010191 BFGS: 771 12:04:22 -470.871090 13.900962 BFGS: 772 12:04:22 -471.047427 13.784613 BFGS: 773 12:04:22 -471.242169 13.646552 BFGS: 774 12:04:22 -471.460182 13.498297 BFGS: 775 12:04:23 -471.698413 13.314281 BFGS: 776 12:04:23 -471.971029 13.135206 BFGS: 777 12:04:23 -472.249029 12.829571 BFGS: 778 12:04:23 -472.622005 12.676608 BFGS: 779 12:04:24 -472.895615 12.116764 BFGS: 780 12:04:24 -473.442992 11.997892 BFGS: 781 12:04:24 -473.757277 11.283305 BFGS: 782 12:04:24 -474.236527 11.370604 BFGS: 783 12:04:24 -474.669425 11.055864 BFGS: 784 12:04:25 -475.244210 11.401985 BFGS: 785 12:04:25 -475.774416 10.418641 BFGS: 786 12:04:25 -476.038238 9.155173 BFGS: 787 12:04:25 -476.211611 7.877078 BFGS: 788 12:04:26 -476.336866 7.168164 BFGS: 789 12:04:26 -476.454732 6.576200 BFGS: 790 12:04:26 -476.558361 5.986741 BFGS: 791 12:04:26 -476.655210 5.515635 BFGS: 792 12:04:27 -476.741639 5.009111 BFGS: 793 12:04:27 -476.820864 4.634521 BFGS: 794 12:04:27 -476.891863 4.106922 BFGS: 795 12:04:27 -476.955707 3.654326 BFGS: 796 12:04:28 -477.012417 3.218931 BFGS: 797 12:04:28 -477.062723 2.790271 BFGS: 798 12:04:28 -477.106881 2.374198 BFGS: 799 12:04:28 -477.145378 1.967268 BFGS: 800 12:04:29 -477.178581 1.640000 BFGS: 801 12:04:29 -477.206937 1.614745 BFGS: 802 12:04:29 -477.230902 1.612952 BFGS: 803 12:04:29 -477.250787 1.602115 BFGS: 804 12:04:30 -477.267043 1.577119 BFGS: 805 12:04:30 -477.280109 1.632005 BFGS: 806 12:04:30 -477.290433 1.717665 BFGS: 807 12:04:30 -477.298463 1.718075 BFGS: 808 12:04:31 -477.304622 1.611863 BFGS: 809 12:04:31 -477.309266 1.376661 BFGS: 810 12:04:32 -477.312608 0.996761 BFGS: 811 12:04:32 -477.314636 0.485625 BFGS: 812 12:04:32 -477.315160 0.138099 BFGS: 813 12:04:32 -477.315218 0.027408 BFGS: 814 12:04:32 -477.315221 0.003097 BFGS: 815 12:04:33 -477.315221 0.001979 BFGS: 816 12:04:33 -477.315221 0.000747 BFGS: 817 12:04:33 -477.315221 0.000218 BFGS: 818 12:04:34 -477.315221 0.000050 BFGS: 819 12:04:34 -477.315221 0.000012 BFGS: 820 12:04:34 -477.315221 0.000003 BFGS: 821 12:04:34 -477.315221 0.000001 BFGS: 822 12:04:35 -477.315221 0.000000 BFGS: 823 12:04:35 -477.315221 0.000000 BFGS: 824 12:04:35 -477.315221 0.000000 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.