element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_d_g Parameter names: ['a', 'x1', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.2499', '0.61224648', '0.86542177', '0.66869671'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.61224648 0. 0. ] [0. 0.86542177 0.66869671]] spacegroup = 204 cell = [[8.2499, 0, 0], [0, 8.2499, 0], [0, 0, 8.2499]] ========================================= Step Time Energy fmax BFGS: 0 17:21:13 18.800725 177.7543 BFGS: 1 17:21:13 -164.453185 63.3468 BFGS: 2 17:21:13 -188.124865 61.5843 BFGS: 3 17:21:13 -231.646101 36.3491 BFGS: 4 17:21:14 -249.052511 22.1589 BFGS: 5 17:21:14 -251.712296 21.0992 BFGS: 6 17:21:14 -253.431926 9.8445 BFGS: 7 17:21:14 -254.489696 3.5623 BFGS: 8 17:21:14 -254.674051 1.5245 BFGS: 9 17:21:14 -254.754835 1.0359 BFGS: 10 17:21:14 -255.007856 0.9263 BFGS: 11 17:21:14 -255.249643 1.0757 BFGS: 12 17:21:14 -255.491562 1.2039 BFGS: 13 17:21:14 -255.735834 1.3174 BFGS: 14 17:21:14 -255.982537 1.4472 BFGS: 15 17:21:14 -256.231065 1.6203 BFGS: 16 17:21:14 -256.480667 1.7987 BFGS: 17 17:21:14 -256.730849 1.9819 BFGS: 18 17:21:14 -256.981408 2.1688 BFGS: 19 17:21:14 -257.232245 2.3585 BFGS: 20 17:21:14 -257.483293 2.5505 BFGS: 21 17:21:14 -257.734501 2.7440 BFGS: 22 17:21:14 -257.985828 2.9388 BFGS: 23 17:21:14 -258.237242 3.1343 BFGS: 24 17:21:14 -258.488714 3.3303 BFGS: 25 17:21:14 -258.740223 3.5266 BFGS: 26 17:21:14 -258.991756 3.7230 BFGS: 27 17:21:14 -259.243302 3.9192 BFGS: 28 17:21:15 -259.494858 4.1151 BFGS: 29 17:21:15 -259.746427 4.3105 BFGS: 30 17:21:15 -259.998018 4.5053 BFGS: 31 17:21:15 -260.249646 4.6994 BFGS: 32 17:21:15 -260.501331 4.8926 BFGS: 33 17:21:15 -260.753101 5.0848 BFGS: 34 17:21:15 -261.004988 5.2758 BFGS: 35 17:21:15 -261.257032 5.4657 BFGS: 36 17:21:15 -261.509278 5.6543 BFGS: 37 17:21:15 -261.761775 5.8414 BFGS: 38 17:21:15 -262.014580 6.0270 BFGS: 39 17:21:15 -262.267749 6.2110 BFGS: 40 17:21:15 -262.521298 6.3933 BFGS: 41 17:21:15 -262.775344 6.5738 BFGS: 42 17:21:15 -263.030005 6.7524 BFGS: 43 17:21:15 -263.285406 6.9289 BFGS: 44 17:21:15 -263.541677 7.1034 BFGS: 45 17:21:15 -263.798959 7.2757 BFGS: 46 17:21:15 -264.057398 7.4457 BFGS: 47 17:21:15 -264.317150 7.6134 BFGS: 48 17:21:15 -264.578382 7.7787 BFGS: 49 17:21:15 -264.841268 7.9414 BFGS: 50 17:21:16 -265.105993 8.1016 BFGS: 51 17:21:16 -265.372752 8.2592 BFGS: 52 17:21:16 -265.641751 8.4140 BFGS: 53 17:21:16 -265.913207 8.5661 BFGS: 54 17:21:16 -266.187346 8.7154 BFGS: 55 17:21:16 -266.464406 8.8618 BFGS: 56 17:21:16 -266.744638 9.0052 BFGS: 57 17:21:16 -267.028302 9.1457 BFGS: 58 17:21:16 -267.315669 9.2832 BFGS: 59 17:21:16 -267.608476 9.4139 BFGS: 60 17:21:16 -267.907450 9.5448 BFGS: 61 17:21:16 -268.211006 9.6727 BFGS: 62 17:21:16 -268.519476 9.7975 BFGS: 63 17:21:16 -268.833198 9.9191 BFGS: 64 17:21:16 -269.152518 10.0376 BFGS: 65 17:21:16 -269.477790 10.1529 BFGS: 66 17:21:16 -269.809374 10.2650 BFGS: 67 17:21:16 -270.147643 10.3739 BFGS: 68 17:21:16 -270.492976 10.4796 BFGS: 69 17:21:16 -270.845763 10.5821 BFGS: 70 17:21:16 -271.206688 10.6716 BFGS: 71 17:21:16 -271.579610 10.7675 BFGS: 72 17:21:16 -271.961198 10.8602 BFGS: 73 17:21:16 -272.351887 10.9498 BFGS: 74 17:21:17 -272.752971 11.0312 BFGS: 75 17:21:17 -273.164567 11.1145 BFGS: 76 17:21:17 -273.586602 11.1947 BFGS: 77 17:21:17 -274.019528 11.2719 BFGS: 78 17:21:17 -274.463802 11.3462 BFGS: 79 17:21:17 -274.919882 11.4175 BFGS: 80 17:21:17 -275.388228 11.4861 BFGS: 81 17:21:17 -275.869305 11.5518 BFGS: 82 17:21:17 -276.363579 11.6147 BFGS: 83 17:21:17 -276.871520 11.6750 BFGS: 84 17:21:17 -277.393596 11.7327 BFGS: 85 17:21:17 -277.930279 11.7878 BFGS: 86 17:21:17 -278.482042 11.8404 BFGS: 87 17:21:17 -279.049357 11.8906 BFGS: 88 17:21:17 -279.632697 11.9385 BFGS: 89 17:21:17 -280.233299 11.9859 BFGS: 90 17:21:17 -280.852749 12.0294 BFGS: 91 17:21:17 -281.489638 12.0708 BFGS: 92 17:21:17 -282.144443 12.1101 BFGS: 93 17:21:17 -282.817638 12.1476 BFGS: 94 17:21:17 -283.509693 12.1833 BFGS: 95 17:21:18 -284.221073 12.2173 BFGS: 96 17:21:18 -284.952240 12.2496 BFGS: 97 17:21:18 -285.703653 12.2804 BFGS: 98 17:21:18 -286.475829 12.3067 BFGS: 99 17:21:18 -287.270482 12.3346 BFGS: 100 17:21:18 -288.086749 12.3612 BFGS: 101 17:21:18 -288.925074 12.3867 BFGS: 102 17:21:18 -289.785898 12.4111 BFGS: 103 17:21:18 -290.669655 12.4345 BFGS: 104 17:21:18 -291.576775 12.4570 BFGS: 105 17:21:18 -292.507684 12.4788 BFGS: 106 17:21:18 -293.462800 12.4998 BFGS: 107 17:21:19 -294.442537 12.5202 BFGS: 108 17:21:19 -295.447305 12.5401 BFGS: 109 17:21:19 -296.477505 12.5596 BFGS: 110 17:21:19 -297.533535 12.5787 BFGS: 111 17:21:19 -298.615787 12.5976 BFGS: 112 17:21:19 -299.724646 12.6162 BFGS: 113 17:21:19 -300.860490 12.6348 BFGS: 114 17:21:19 -302.023695 12.6533 BFGS: 115 17:21:19 -303.214627 12.6718 BFGS: 116 17:21:19 -304.435353 12.6905 BFGS: 117 17:21:19 -305.687338 12.7094 BFGS: 118 17:21:19 -306.968235 12.7285 BFGS: 119 17:21:19 -308.278376 12.7479 BFGS: 120 17:21:19 -309.618084 12.8096 BFGS: 121 17:21:19 -310.987683 12.9402 BFGS: 122 17:21:19 -312.387490 13.0720 BFGS: 123 17:21:20 -313.819526 13.2211 BFGS: 124 17:21:20 -315.283601 13.3558 BFGS: 125 17:21:20 -316.778825 13.4917 BFGS: 126 17:21:20 -318.305499 13.6288 BFGS: 127 17:21:20 -319.863916 13.7672 BFGS: 128 17:21:20 -321.454366 13.9068 BFGS: 129 17:21:20 -323.077128 14.0476 BFGS: 130 17:21:20 -324.732478 14.1896 BFGS: 131 17:21:20 -326.420686 14.3328 BFGS: 132 17:21:20 -328.142013 14.4772 BFGS: 133 17:21:20 -329.896719 14.6227 BFGS: 134 17:21:20 -331.685052 14.7694 BFGS: 135 17:21:20 -333.507260 14.9172 BFGS: 136 17:21:20 -335.363582 15.0660 BFGS: 137 17:21:20 -337.254251 15.2159 BFGS: 138 17:21:20 -339.179497 15.3667 BFGS: 139 17:21:20 -341.139541 15.5185 BFGS: 140 17:21:20 -343.134601 15.6712 BFGS: 141 17:21:20 -345.167159 15.8362 BFGS: 142 17:21:20 -347.235125 15.9906 BFGS: 143 17:21:20 -349.338770 16.1457 BFGS: 144 17:21:21 -351.478282 16.3014 BFGS: 145 17:21:21 -353.654906 16.4691 BFGS: 146 17:21:21 -355.868598 16.6261 BFGS: 147 17:21:21 -358.118705 16.7834 BFGS: 148 17:21:21 -360.405391 16.9409 BFGS: 149 17:21:21 -362.732047 17.1311 BFGS: 150 17:21:21 -365.099006 17.2893 BFGS: 151 17:21:21 -367.503045 17.4472 BFGS: 152 17:21:21 -369.944291 17.6048 BFGS: 153 17:21:21 -372.422854 17.7618 BFGS: 154 17:21:21 -374.938828 17.9181 BFGS: 155 17:21:21 -377.495087 18.0903 BFGS: 156 17:21:21 -380.090293 18.2444 BFGS: 157 17:21:21 -382.723196 18.3971 BFGS: 158 17:21:21 -385.393771 18.5481 BFGS: 159 17:21:21 -388.101957 18.6971 BFGS: 160 17:21:21 -390.847652 18.8435 BFGS: 161 17:21:21 -393.630698 18.9871 BFGS: 162 17:21:21 -396.451645 19.1509 BFGS: 163 17:21:21 -399.314874 19.3149 BFGS: 164 17:21:22 -402.218634 19.4701 BFGS: 165 17:21:22 -405.161889 19.5977 BFGS: 166 17:21:22 -408.140466 19.7195 BFGS: 167 17:21:22 -411.153442 19.8345 BFGS: 168 17:21:22 -414.201072 19.9537 BFGS: 169 17:21:22 -417.283136 20.0760 BFGS: 170 17:21:22 -420.398573 20.1888 BFGS: 171 17:21:22 -423.543319 20.2650 BFGS: 172 17:21:22 -426.711913 20.3280 BFGS: 173 17:21:22 -429.899247 20.3758 BFGS: 174 17:21:22 -433.094804 20.4079 BFGS: 175 17:21:22 -436.294540 20.4209 BFGS: 176 17:21:22 -439.492813 20.4106 BFGS: 177 17:21:23 -442.681944 20.3724 BFGS: 178 17:21:23 -445.851334 20.3178 BFGS: 179 17:21:23 -448.989548 20.2048 BFGS: 180 17:21:23 -452.071322 20.0397 BFGS: 181 17:21:24 -455.064256 19.8085 BFGS: 182 17:21:24 -457.919192 19.4923 BFGS: 183 17:21:24 -460.562201 19.0776 BFGS: 184 17:21:24 -462.884268 18.5104 BFGS: 185 17:21:24 -464.765046 17.7939 BFGS: 186 17:21:24 -466.311764 17.0612 BFGS: 187 17:21:24 -467.802031 16.4275 BFGS: 188 17:21:24 -469.057350 15.7274 BFGS: 189 17:21:24 -470.189897 16.8188 BFGS: 190 17:21:24 -471.239374 19.3233 BFGS: 191 17:21:24 -472.211880 21.7372 BFGS: 192 17:21:24 -473.115735 24.0928 BFGS: 193 17:21:25 -473.957322 26.4162 BFGS: 194 17:21:25 -474.745782 28.7301 BFGS: 195 17:21:25 -475.483938 31.0287 BFGS: 196 17:21:25 -476.184983 33.3164 BFGS: 197 17:21:25 -476.860468 35.9340 BFGS: 198 17:21:25 -477.526159 38.8144 BFGS: 199 17:21:25 -478.202153 41.6644 BFGS: 200 17:21:25 -478.911862 44.4659 BFGS: 201 17:21:25 -479.679334 47.2006 BFGS: 202 17:21:25 -480.525759 49.8541 BFGS: 203 17:21:25 -481.468254 52.4371 BFGS: 204 17:21:25 -482.508922 54.8802 BFGS: 205 17:21:25 -483.655570 57.2845 BFGS: 206 17:21:25 -484.907973 59.5912 BFGS: 207 17:21:25 -486.263334 61.8278 BFGS: 208 17:21:26 -487.716190 63.9963 BFGS: 209 17:21:26 -489.260503 66.1083 BFGS: 210 17:21:26 -490.889803 68.1715 BFGS: 211 17:21:26 -492.597761 70.1944 BFGS: 212 17:21:26 -494.378339 72.1843 BFGS: 213 17:21:26 -496.225959 74.1477 BFGS: 214 17:21:26 -498.135556 76.0904 BFGS: 215 17:21:26 -500.103028 78.0175 BFGS: 216 17:21:26 -502.124932 79.9142 BFGS: 217 17:21:27 -504.193910 81.8492 BFGS: 218 17:21:27 -506.308370 83.7436 BFGS: 219 17:21:27 -508.462786 85.6521 BFGS: 220 17:21:27 -510.657291 87.5782 BFGS: 221 17:21:27 -512.889289 89.4979 BFGS: 222 17:21:27 -515.158398 91.4312 BFGS: 223 17:21:27 -517.462951 93.3645 BFGS: 224 17:21:27 -519.802627 95.3100 BFGS: 225 17:21:28 -522.176332 97.2588 BFGS: 226 17:21:28 -524.583906 99.2191 BFGS: 227 17:21:28 -527.024653 101.1841 BFGS: 228 17:21:28 -529.498614 103.1601 BFGS: 229 17:21:28 -532.005406 105.1409 BFGS: 230 17:21:28 -534.545298 107.1319 BFGS: 231 17:21:28 -537.118185 109.1269 BFGS: 232 17:21:29 -539.724601 111.1308 BFGS: 233 17:21:29 -542.364708 113.1371 BFGS: 234 17:21:29 -545.039360 115.1508 BFGS: 235 17:21:29 -547.751037 117.1641 BFGS: 236 17:21:29 -550.496730 119.1869 BFGS: 237 17:21:29 -553.279187 121.2074 BFGS: 238 17:21:29 -556.099975 123.2293 BFGS: 239 17:21:29 -558.960341 125.2442 BFGS: 240 17:21:29 -561.862438 127.2574 BFGS: 241 17:21:29 -564.807898 129.2570 BFGS: 242 17:21:30 -567.799644 131.2518 BFGS: 243 17:21:30 -570.839678 133.2240 BFGS: 244 17:21:30 -573.931975 135.1891 BFGS: 245 17:21:30 -577.078799 137.1185 BFGS: 246 17:21:30 -580.285638 139.0408 BFGS: 247 17:21:30 -583.557925 140.9078 BFGS: 248 17:21:30 -586.893106 142.7326 BFGS: 249 17:21:30 -590.305002 144.5770 BFGS: 250 17:21:30 -593.792124 146.2916 BFGS: 251 17:21:30 -597.371766 148.0701 BFGS: 252 17:21:31 -601.035953 149.6250 BFGS: 253 17:21:31 -604.814791 151.3447 BFGS: 254 17:21:31 -608.687309 152.6712 BFGS: 255 17:21:31 -612.692635 154.2917 BFGS: 256 17:21:31 -616.794213 155.3516 BFGS: 257 17:21:31 -621.075431 156.9873 BFGS: 258 17:21:31 -625.450116 157.6243 BFGS: 259 17:21:31 -630.066775 159.2999 BFGS: 260 17:21:32 -634.755105 159.4099 BFGS: 261 17:21:32 -639.757505 161.0274 BFGS: 262 17:21:32 -644.838050 160.7919 BFGS: 263 17:21:32 -650.254832 161.9058 BFGS: 264 17:21:32 -655.813121 161.5874 BFGS: 265 17:21:32 -661.733694 162.0416 BFGS: 266 17:21:32 -667.878542 161.5219 BFGS: 267 17:21:32 -674.390227 161.3003 BFGS: 268 17:21:33 -681.204454 160.4450 BFGS: 269 17:21:33 -688.417719 159.5512 BFGS: 270 17:21:33 -696.002867 158.1970 BFGS: 271 17:21:33 -704.018349 156.6179 BFGS: 272 17:21:33 -712.463468 154.6447 BFGS: 273 17:21:33 -721.371806 152.3473 BFGS: 274 17:21:33 -730.750958 149.6673 BFGS: 275 17:21:33 -740.615281 146.6168 BFGS: 276 17:21:33 -750.964837 143.1815 BFGS: 277 17:21:34 -761.792386 139.3675 BFGS: 278 17:21:34 -773.076292 135.1841 BFGS: 279 17:21:34 -784.779613 130.6532 BFGS: 280 17:21:34 -796.847307 125.8087 BFGS: 281 17:21:34 -809.195123 120.6997 BFGS: 282 17:21:34 -821.743336 115.3899 BFGS: 283 17:21:34 -834.381094 109.9476 BFGS: 284 17:21:34 -846.994278 104.4556 BFGS: 285 17:21:34 -859.434138 99.0166 BFGS: 286 17:21:34 -871.611422 93.7005 BFGS: 287 17:21:34 -883.431427 88.5853 BFGS: 288 17:21:34 -894.760163 83.7425 BFGS: 289 17:21:34 -905.580031 79.2539 BFGS: 290 17:21:35 -915.891620 75.1126 BFGS: 291 17:21:35 -925.695634 71.3747 BFGS: 292 17:21:35 -934.930274 67.9934 BFGS: 293 17:21:35 -943.708608 64.9693 BFGS: 294 17:21:35 -952.060171 62.2848 BFGS: 295 17:21:35 -960.022679 59.9190 BFGS: 296 17:21:35 -967.640845 57.8533 BFGS: 297 17:21:35 -974.939984 56.0616 BFGS: 298 17:21:35 -981.976682 54.5150 BFGS: 299 17:21:35 -988.787811 53.1900 BFGS: 300 17:21:35 -995.408446 52.0722 BFGS: 301 17:21:36 -1001.864946 51.1390 BFGS: 302 17:21:36 -1008.176036 50.3663 BFGS: 303 17:21:36 -1014.386523 49.7348 BFGS: 304 17:21:36 -1020.524440 49.2089 BFGS: 305 17:21:36 -1026.581881 48.8303 BFGS: 306 17:21:36 -1032.601477 48.5488 BFGS: 307 17:21:36 -1038.603211 48.3567 BFGS: 308 17:21:36 -1044.635234 48.2168 BFGS: 309 17:21:36 -1050.727493 48.1124 BFGS: 310 17:21:36 -1056.918947 48.0197 BFGS: 311 17:21:36 -1063.238249 47.9210 BFGS: 312 17:21:36 -1069.708233 47.8035 BFGS: 313 17:21:37 -1076.342171 47.6571 BFGS: 314 17:21:37 -1083.151284 47.4775 BFGS: 315 17:21:37 -1090.155656 47.2533 BFGS: 316 17:21:37 -1097.343554 46.9707 BFGS: 317 17:21:37 -1104.708323 46.6708 BFGS: 318 17:21:37 -1112.255137 46.3336 BFGS: 319 17:21:37 -1119.975003 45.9598 BFGS: 320 17:21:37 -1127.856314 45.5474 BFGS: 321 17:21:37 -1135.908294 45.1101 BFGS: 322 17:21:38 -1144.102970 44.6508 BFGS: 323 17:21:38 -1152.439990 44.1684 BFGS: 324 17:21:38 -1160.901091 43.6720 BFGS: 325 17:21:38 -1169.483458 43.1610 BFGS: 326 17:21:38 -1178.164877 42.6416 BFGS: 327 17:21:38 -1186.922817 42.1315 BFGS: 328 17:21:38 -1195.742762 41.6150 BFGS: 329 17:21:38 -1204.599564 41.1088 BFGS: 330 17:21:38 -1213.476306 40.6339 BFGS: 331 17:21:38 -1222.352299 40.1618 BFGS: 332 17:21:38 -1231.186959 39.7212 BFGS: 333 17:21:38 -1239.979470 39.3029 BFGS: 334 17:21:39 -1248.734234 38.8940 BFGS: 335 17:21:39 -1257.451167 38.4834 BFGS: 336 17:21:39 -1266.131185 38.0693 BFGS: 337 17:21:39 -1274.758568 37.6217 BFGS: 338 17:21:39 -1283.316375 37.1507 BFGS: 339 17:21:39 -1291.795105 36.6505 BFGS: 340 17:21:39 -1300.174903 36.1002 BFGS: 341 17:21:39 -1308.432608 35.4852 BFGS: 342 17:21:39 -1316.520599 34.8118 BFGS: 343 17:21:39 -1324.409183 34.0670 BFGS: 344 17:21:40 -1332.032921 33.2297 BFGS: 345 17:21:40 -1339.344639 32.2852 BFGS: 346 17:21:40 -1346.275750 31.2157 BFGS: 347 17:21:40 -1352.736850 29.9969 BFGS: 348 17:21:40 -1358.616017 28.6135 BFGS: 349 17:21:41 -1363.818564 26.9952 BFGS: 350 17:21:41 -1368.237147 25.0471 BFGS: 351 17:21:41 -1371.835529 22.5526 BFGS: 352 17:21:42 -1374.819090 19.2475 BFGS: 353 17:21:42 -1377.929097 16.2071 BFGS: 354 17:21:42 -1384.591796 14.1416 BFGS: 355 17:21:43 -1390.377730 14.9750 BFGS: 356 17:21:43 -1395.718012 19.8195 BFGS: 357 17:21:43 -1400.994194 23.5082 BFGS: 358 17:21:43 -1406.328941 26.7548 BFGS: 359 17:21:43 -1411.742135 29.4448 BFGS: 360 17:21:44 -1417.190482 31.5362 BFGS: 361 17:21:44 -1422.533820 32.8357 BFGS: 362 17:21:44 -1427.772746 33.5277 BFGS: 363 17:21:44 -1432.359138 33.3935 BFGS: 364 17:21:45 -1435.213520 31.8891 BFGS: 365 17:21:45 -1435.694689 30.4884 BFGS: 366 17:21:45 -1436.035615 30.2926 BFGS: 367 17:21:45 -1440.187879 26.5654 BFGS: 368 17:21:46 -1443.307705 27.4091 BFGS: 369 17:21:46 -1445.404171 29.7597 BFGS: 370 17:21:46 -1446.420428 32.2984 BFGS: 371 17:21:46 -1446.613221 33.0850 BFGS: 372 17:21:47 -1446.693705 34.0111 BFGS: 373 17:21:47 -1446.704504 34.0421 BFGS: 374 17:21:47 -1448.866537 36.2953 BFGS: 375 17:21:47 -1452.228411 37.7799 BFGS: 376 17:21:47 -1456.427662 37.4614 BFGS: 377 17:21:47 -1461.853921 35.4839 BFGS: 378 17:21:47 -1468.820268 31.7112 BFGS: 379 17:21:48 -1477.419915 26.0169 BFGS: 380 17:21:48 -1487.839318 18.0134 BFGS: 381 17:21:48 -1499.139064 14.6985 BFGS: 382 17:21:48 -1503.568916 10.2719 BFGS: 383 17:21:48 -1505.617250 5.5020 BFGS: 384 17:21:48 -1506.101249 3.5390 BFGS: 385 17:21:48 -1506.247309 3.1217 BFGS: 386 17:21:48 -1506.309058 3.3002 BFGS: 387 17:21:48 -1506.337463 3.6864 BFGS: 388 17:21:49 -1506.352091 4.0469 BFGS: 389 17:21:49 -1506.359276 4.3355 BFGS: 390 17:21:49 -1506.362564 4.5786 BFGS: 391 17:21:49 -1506.363854 4.7286 BFGS: 392 17:21:49 -1506.364353 4.8911 BFGS: 393 17:21:49 -1506.364358 4.8987 BFGS: 394 17:21:49 -1506.364361 4.9012 BFGS: 395 17:21:50 -1506.364361 4.9016 BFGS: 396 17:21:50 -1506.364364 4.9031 BFGS: 397 17:21:50 -1506.364368 4.9043 BFGS: 398 17:21:50 -1506.364382 4.9070 BFGS: 399 17:21:50 -1506.364414 4.9108 BFGS: 400 17:21:50 -1506.364502 4.9173 BFGS: 401 17:21:50 -1506.364730 4.9276 BFGS: 402 17:21:50 -1506.365331 4.9441 BFGS: 403 17:21:50 -1506.366910 4.9702 BFGS: 404 17:21:51 -1506.371078 5.0108 BFGS: 405 17:21:51 -1506.382111 5.0722 BFGS: 406 17:21:51 -1506.411481 5.1605 BFGS: 407 17:21:51 -1506.490194 5.2753 BFGS: 408 17:21:51 -1506.704363 5.4008 BFGS: 409 17:21:51 -1507.326902 5.5634 BFGS: 410 17:21:51 -1508.805261 6.1797 BFGS: 411 17:21:52 -1510.084970 7.2575 BFGS: 412 17:21:52 -1510.917918 4.4482 BFGS: 413 17:21:52 -1511.971447 2.5421 BFGS: 414 17:21:52 -1512.140510 0.3453 BFGS: 415 17:21:53 -1512.150215 0.0229 BFGS: 416 17:21:53 -1512.150306 0.0060 BFGS: 417 17:21:53 -1512.150312 0.0008 BFGS: 418 17:21:53 -1512.150312 0.0000 BFGS: 419 17:21:54 -1512.150312 0.0000 BFGS: 420 17:21:54 -1512.150312 0.0000 BFGS: 421 17:21:54 -1512.150312 0.0000 Minimization converged after 421 steps. Maximum force component: 3.083913745610217e-09 eV/Angstrom Maximum stress component: 4.6341518139875923e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.49896142e-01 4.13318722e-33 3.17216975e-34] [2.50103858e-01 0.00000000e+00 4.20888801e-33] [0.00000000e+00 7.49896142e-01 4.20051225e-33] [4.10856973e-33 2.50103858e-01 0.00000000e+00] [4.15679855e-33 0.00000000e+00 7.49896142e-01] [0.00000000e+00 4.14248409e-33 2.50103858e-01] [2.49896142e-01 5.00000000e-01 5.00000000e-01] [7.50103858e-01 5.00000000e-01 5.00000000e-01] [5.00000000e-01 2.49896142e-01 5.00000000e-01] [5.00000000e-01 7.50103858e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 2.49896142e-01] [5.00000000e-01 5.00000000e-01 7.50103858e-01] [0.00000000e+00 6.60047915e-01 6.60047915e-01] [0.00000000e+00 3.39952085e-01 6.60047915e-01] [2.94455218e-36 6.60047915e-01 3.39952085e-01] [1.05902392e-33 3.39952085e-01 3.39952085e-01] [6.60047915e-01 0.00000000e+00 6.60047915e-01] [6.60047915e-01 0.00000000e+00 3.39952085e-01] [3.39952085e-01 5.20739712e-35 6.60047915e-01] [3.39952085e-01 2.10666330e-33 3.39952085e-01] [6.60047915e-01 6.60047915e-01 2.12661258e-35] [3.39952085e-01 6.60047915e-01 2.03167177e-33] [6.60047915e-01 3.39952085e-01 0.00000000e+00] [3.39952085e-01 3.39952085e-01 2.05809667e-33] [5.00000000e-01 1.60047915e-01 1.60047915e-01] [5.00000000e-01 8.39952085e-01 1.60047915e-01] [5.00000000e-01 1.60047915e-01 8.39952085e-01] [5.00000000e-01 8.39952085e-01 8.39952085e-01] [1.60047915e-01 5.00000000e-01 1.60047915e-01] [1.60047915e-01 5.00000000e-01 8.39952085e-01] [8.39952085e-01 5.00000000e-01 1.60047915e-01] [8.39952085e-01 5.00000000e-01 8.39952085e-01] [1.60047915e-01 1.60047915e-01 5.00000000e-01] [8.39952085e-01 1.60047915e-01 5.00000000e-01] [1.60047915e-01 8.39952085e-01 5.00000000e-01] [8.39952085e-01 8.39952085e-01 5.00000000e-01]] cellpar = Cell([[4.135833213906421, 2.9571470706522355e-36, 0.0], [1.6506194260395335e-35, 4.135833213906421, 0.0], [0.0, 0.0, 4.135833213906421]]) forces = [[-3.08391375e-09 -2.20501796e-45 0.00000000e+00] [ 3.08391375e-09 -5.43766189e-31 0.00000000e+00] [-1.23079623e-44 -3.08391375e-09 0.00000000e+00] [ 1.23079623e-44 3.08391375e-09 -5.43766189e-31] [ 0.00000000e+00 0.00000000e+00 -3.08391375e-09] [-5.43766189e-31 -3.88796286e-67 3.08391375e-09] [-3.08391375e-09 -2.20501796e-45 0.00000000e+00] [ 3.08391375e-09 2.20501796e-45 0.00000000e+00] [-1.23079623e-44 -3.08391375e-09 0.00000000e+00] [ 1.23079623e-44 3.08391375e-09 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 -3.08391375e-09] [ 0.00000000e+00 0.00000000e+00 3.08391375e-09] [-3.67242007e-45 -9.20170736e-10 -7.41408862e-10] [ 3.67242007e-45 9.20170736e-10 -7.41408862e-10] [-3.67242007e-45 -9.20170736e-10 7.41408862e-10] [ 3.67242007e-45 9.20170736e-10 7.41408862e-10] [-7.41408862e-10 -5.30112055e-46 -9.20170736e-10] [-7.41408862e-10 -5.30112055e-46 9.20170736e-10] [ 7.41408862e-10 5.30112055e-46 -9.20170736e-10] [ 7.41408862e-10 5.30112055e-46 9.20170736e-10] [-9.20170736e-10 -7.41408862e-10 0.00000000e+00] [ 9.20170736e-10 -7.41408862e-10 0.00000000e+00] [-9.20170736e-10 7.41408862e-10 0.00000000e+00] [ 9.20170736e-10 7.41408862e-10 0.00000000e+00] [ 5.43766189e-31 -9.20170736e-10 -7.41408862e-10] [-1.08753238e-30 9.20170736e-10 -7.41408862e-10] [ 5.43766189e-31 -9.20170736e-10 7.41408862e-10] [-5.43766189e-31 9.20170736e-10 7.41408862e-10] [-7.41408862e-10 -5.30112055e-46 -9.20170736e-10] [-7.41408862e-10 -8.83620057e-31 9.20170736e-10] [ 7.41408862e-10 5.43766189e-31 -9.20170736e-10] [ 7.41408862e-10 -6.96700429e-31 9.20170736e-10] [-9.20170736e-10 -7.41408862e-10 -1.35941547e-31] [ 9.20170736e-10 -7.41408862e-10 -1.63129857e-30] [-9.20170736e-10 7.41408862e-10 4.07824642e-31] [ 9.20170736e-10 7.41408862e-10 -5.43766189e-31]] stress = [-4.63415181e-10 -4.63415181e-10 -4.63415181e-10 0.00000000e+00 0.00000000e+00 -1.53728060e-32] energy per atom = -42.004175342313125 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB2_cI36_204_d_g, while relaxed is AB2_cI36_229_e_h. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.