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 13:53:34 18.800725 177.754283 BFGS: 1 13:53:34 -164.453185 63.346827 BFGS: 2 13:53:35 -188.124865 61.584307 BFGS: 3 13:53:36 -231.646101 36.349114 BFGS: 4 13:53:37 -249.052511 22.158887 BFGS: 5 13:53:38 -251.712296 21.099170 BFGS: 6 13:53:39 -253.431926 9.844456 BFGS: 7 13:53:39 -254.489696 3.562304 BFGS: 8 13:53:40 -254.674051 1.524490 BFGS: 9 13:53:41 -254.754835 1.035914 BFGS: 10 13:53:42 -255.007856 0.926306 BFGS: 11 13:53:43 -255.249643 1.075653 BFGS: 12 13:53:44 -255.491562 1.203922 BFGS: 13 13:53:45 -255.735834 1.317398 BFGS: 14 13:53:46 -255.982537 1.447180 BFGS: 15 13:53:47 -256.231065 1.620282 BFGS: 16 13:53:48 -256.480667 1.798703 BFGS: 17 13:53:49 -256.730849 1.981852 BFGS: 18 13:53:50 -256.981408 2.168758 BFGS: 19 13:53:51 -257.232245 2.358539 BFGS: 20 13:53:51 -257.483293 2.550484 BFGS: 21 13:53:52 -257.734501 2.744039 BFGS: 22 13:53:53 -257.985828 2.938761 BFGS: 23 13:53:54 -258.237242 3.134293 BFGS: 24 13:53:55 -258.488714 3.330339 BFGS: 25 13:53:56 -258.740223 3.526648 BFGS: 26 13:53:57 -258.991756 3.723002 BFGS: 27 13:53:58 -259.243302 3.919211 BFGS: 28 13:53:59 -259.494858 4.115104 BFGS: 29 13:54:00 -259.746427 4.310524 BFGS: 30 13:54:01 -259.998018 4.505329 BFGS: 31 13:54:02 -260.249646 4.699385 BFGS: 32 13:54:02 -260.501331 4.892567 BFGS: 33 13:54:03 -260.753101 5.084756 BFGS: 34 13:54:04 -261.004988 5.275841 BFGS: 35 13:54:05 -261.257032 5.465713 BFGS: 36 13:54:06 -261.509278 5.654269 BFGS: 37 13:54:07 -261.761775 5.841409 BFGS: 38 13:54:08 -262.014580 6.027034 BFGS: 39 13:54:09 -262.267749 6.211048 BFGS: 40 13:54:10 -262.521298 6.393331 BFGS: 41 13:54:10 -262.775344 6.573802 BFGS: 42 13:54:11 -263.030005 6.752366 BFGS: 43 13:54:12 -263.285406 6.928929 BFGS: 44 13:54:13 -263.541677 7.103399 BFGS: 45 13:54:14 -263.798959 7.275690 BFGS: 46 13:54:15 -264.057398 7.445718 BFGS: 47 13:54:16 -264.317150 7.613400 BFGS: 48 13:54:16 -264.578382 7.778660 BFGS: 49 13:54:17 -264.841268 7.941422 BFGS: 50 13:54:18 -265.105993 8.101615 BFGS: 51 13:54:19 -265.372752 8.259171 BFGS: 52 13:54:20 -265.641751 8.414024 BFGS: 53 13:54:20 -265.913207 8.566113 BFGS: 54 13:54:21 -266.187346 8.715380 BFGS: 55 13:54:22 -266.464406 8.861770 BFGS: 56 13:54:23 -266.744638 9.005232 BFGS: 57 13:54:23 -267.028302 9.145718 BFGS: 58 13:54:24 -267.315669 9.283184 BFGS: 59 13:54:25 -267.608476 9.413929 BFGS: 60 13:54:26 -267.907450 9.544848 BFGS: 61 13:54:26 -268.211006 9.672725 BFGS: 62 13:54:27 -268.519476 9.797505 BFGS: 63 13:54:28 -268.833198 9.919150 BFGS: 64 13:54:29 -269.152518 10.037631 BFGS: 65 13:54:30 -269.477790 10.152926 BFGS: 66 13:54:31 -269.809374 10.265023 BFGS: 67 13:54:32 -270.147643 10.373914 BFGS: 68 13:54:33 -270.492976 10.479596 BFGS: 69 13:54:34 -270.845763 10.582073 BFGS: 70 13:54:35 -271.206688 10.671623 BFGS: 71 13:54:35 -271.579610 10.767457 BFGS: 72 13:54:36 -271.961198 10.860172 BFGS: 73 13:54:37 -272.351887 10.949776 BFGS: 74 13:54:38 -272.752971 11.031211 BFGS: 75 13:54:39 -273.164567 11.114457 BFGS: 76 13:54:40 -273.586602 11.194677 BFGS: 77 13:54:41 -274.019528 11.271904 BFGS: 78 13:54:42 -274.463802 11.346179 BFGS: 79 13:54:42 -274.919882 11.417546 BFGS: 80 13:54:43 -275.388228 11.486056 BFGS: 81 13:54:44 -275.869305 11.551761 BFGS: 82 13:54:45 -276.363579 11.614721 BFGS: 83 13:54:46 -276.871520 11.674997 BFGS: 84 13:54:47 -277.393596 11.732655 BFGS: 85 13:54:48 -277.930279 11.787762 BFGS: 86 13:54:49 -278.482042 11.840391 BFGS: 87 13:54:50 -279.049357 11.890614 BFGS: 88 13:54:51 -279.632697 11.938510 BFGS: 89 13:54:52 -280.233299 11.985938 BFGS: 90 13:54:53 -280.852749 12.029380 BFGS: 91 13:54:54 -281.489638 12.070756 BFGS: 92 13:54:55 -282.144443 12.110147 BFGS: 93 13:54:55 -282.817638 12.147639 BFGS: 94 13:54:57 -283.509693 12.183318 BFGS: 95 13:54:58 -284.221073 12.217274 BFGS: 96 13:54:58 -284.952240 12.249597 BFGS: 97 13:54:59 -285.703653 12.280378 BFGS: 98 13:55:00 -286.475829 12.306680 BFGS: 99 13:55:01 -287.270482 12.334573 BFGS: 100 13:55:02 -288.086749 12.361208 BFGS: 101 13:55:03 -288.925074 12.386677 BFGS: 102 13:55:04 -289.785898 12.411073 BFGS: 103 13:55:05 -290.669655 12.434490 BFGS: 104 13:55:06 -291.576775 12.457022 BFGS: 105 13:55:07 -292.507684 12.478760 BFGS: 106 13:55:08 -293.462800 12.499796 BFGS: 107 13:55:09 -294.442537 12.520220 BFGS: 108 13:55:10 -295.447305 12.540122 BFGS: 109 13:55:11 -296.477505 12.559589 BFGS: 110 13:55:12 -297.533535 12.578705 BFGS: 111 13:55:13 -298.615787 12.597555 BFGS: 112 13:55:14 -299.724646 12.616218 BFGS: 113 13:55:15 -300.860490 12.634773 BFGS: 114 13:55:16 -302.023695 12.653293 BFGS: 115 13:55:17 -303.214627 12.671849 BFGS: 116 13:55:18 -304.435353 12.690509 BFGS: 117 13:55:19 -305.687338 12.709387 BFGS: 118 13:55:20 -306.968235 12.728492 BFGS: 119 13:55:21 -308.278376 12.747876 BFGS: 120 13:55:22 -309.618084 12.809585 BFGS: 121 13:55:23 -310.987683 12.940164 BFGS: 122 13:55:23 -312.387490 13.072007 BFGS: 123 13:55:24 -313.819526 13.221111 BFGS: 124 13:55:25 -315.283601 13.355796 BFGS: 125 13:55:26 -316.778825 13.491705 BFGS: 126 13:55:27 -318.305499 13.628843 BFGS: 127 13:55:28 -319.863916 13.767209 BFGS: 128 13:55:29 -321.454366 13.906798 BFGS: 129 13:55:30 -323.077128 14.047604 BFGS: 130 13:55:31 -324.732478 14.189617 BFGS: 131 13:55:32 -326.420686 14.332823 BFGS: 132 13:55:33 -328.142013 14.477205 BFGS: 133 13:55:34 -329.896719 14.622742 BFGS: 134 13:55:35 -331.685052 14.769410 BFGS: 135 13:55:36 -333.507260 14.917179 BFGS: 136 13:55:37 -335.363582 15.066017 BFGS: 137 13:55:38 -337.254251 15.215887 BFGS: 138 13:55:39 -339.179497 15.366747 BFGS: 139 13:55:40 -341.139541 15.518549 BFGS: 140 13:55:41 -343.134601 15.671242 BFGS: 141 13:55:42 -345.167159 15.836215 BFGS: 142 13:55:43 -347.235125 15.990589 BFGS: 143 13:55:44 -349.338770 16.145685 BFGS: 144 13:55:45 -351.478282 16.301419 BFGS: 145 13:55:46 -353.654906 16.469145 BFGS: 146 13:55:47 -355.868598 16.626100 BFGS: 147 13:55:48 -358.118705 16.783383 BFGS: 148 13:55:49 -360.405391 16.940880 BFGS: 149 13:55:50 -362.732047 17.131090 BFGS: 150 13:55:51 -365.099006 17.289261 BFGS: 151 13:55:52 -367.503045 17.447211 BFGS: 152 13:55:53 -369.944291 17.604781 BFGS: 153 13:55:54 -372.422854 17.761795 BFGS: 154 13:55:55 -374.938828 17.918057 BFGS: 155 13:55:56 -377.495087 18.090321 BFGS: 156 13:55:57 -380.090293 18.244436 BFGS: 157 13:55:58 -382.723196 18.397146 BFGS: 158 13:55:59 -385.393771 18.548132 BFGS: 159 13:56:00 -388.101957 18.697051 BFGS: 160 13:56:00 -390.847652 18.843524 BFGS: 161 13:56:01 -393.630698 18.987129 BFGS: 162 13:56:02 -396.451645 19.150882 BFGS: 163 13:56:03 -399.314874 19.314877 BFGS: 164 13:56:04 -402.218634 19.470061 BFGS: 165 13:56:05 -405.161889 19.597715 BFGS: 166 13:56:07 -408.140466 19.719483 BFGS: 167 13:56:08 -411.153442 19.834488 BFGS: 168 13:56:09 -414.201072 19.953665 BFGS: 169 13:56:10 -417.283136 20.075963 BFGS: 170 13:56:11 -420.398573 20.188769 BFGS: 171 13:56:12 -423.543319 20.265021 BFGS: 172 13:56:13 -426.711913 20.327969 BFGS: 173 13:56:14 -429.899247 20.375756 BFGS: 174 13:56:15 -433.094804 20.407923 BFGS: 175 13:56:16 -436.294540 20.420876 BFGS: 176 13:56:17 -439.492813 20.410633 BFGS: 177 13:56:18 -442.681944 20.372431 BFGS: 178 13:56:20 -445.851334 20.317776 BFGS: 179 13:56:21 -448.989548 20.204782 BFGS: 180 13:56:22 -452.071322 20.039682 BFGS: 181 13:56:23 -455.064256 19.808539 BFGS: 182 13:56:24 -457.919192 19.492267 BFGS: 183 13:56:25 -460.562201 19.077583 BFGS: 184 13:56:26 -462.884268 18.510353 BFGS: 185 13:56:27 -464.765046 17.793899 BFGS: 186 13:56:28 -466.311764 17.061180 BFGS: 187 13:56:29 -467.802031 16.427506 BFGS: 188 13:56:31 -469.057350 15.727420 BFGS: 189 13:56:32 -470.189897 16.818847 BFGS: 190 13:56:33 -471.239374 19.323347 BFGS: 191 13:56:34 -472.211880 21.737241 BFGS: 192 13:56:35 -473.115735 24.092799 BFGS: 193 13:56:36 -473.957322 26.416224 BFGS: 194 13:56:37 -474.745782 28.730078 BFGS: 195 13:56:39 -475.483938 31.028712 BFGS: 196 13:56:40 -476.184983 33.316447 BFGS: 197 13:56:41 -476.860468 35.933954 BFGS: 198 13:56:42 -477.526159 38.814380 BFGS: 199 13:56:43 -478.202153 41.664416 BFGS: 200 13:56:44 -478.911862 44.465868 BFGS: 201 13:56:46 -479.679334 47.200614 BFGS: 202 13:56:47 -480.525759 49.854119 BFGS: 203 13:56:48 -481.468254 52.437090 BFGS: 204 13:56:49 -482.508922 54.880205 BFGS: 205 13:56:50 -483.655570 57.284536 BFGS: 206 13:56:52 -484.907973 59.591204 BFGS: 207 13:56:53 -486.263334 61.827785 BFGS: 208 13:56:54 -487.716190 63.996264 BFGS: 209 13:56:55 -489.260503 66.108295 BFGS: 210 13:56:57 -490.889803 68.171503 BFGS: 211 13:56:58 -492.597761 70.194446 BFGS: 212 13:56:59 -494.378339 72.184269 BFGS: 213 13:57:01 -496.225959 74.147659 BFGS: 214 13:57:02 -498.135556 76.090367 BFGS: 215 13:57:03 -500.103028 78.017486 BFGS: 216 13:57:04 -502.124932 79.914154 BFGS: 217 13:57:06 -504.193910 81.849180 BFGS: 218 13:57:07 -506.308370 83.743604 BFGS: 219 13:57:09 -508.462786 85.652058 BFGS: 220 13:57:10 -510.657291 87.578236 BFGS: 221 13:57:11 -512.889289 89.497912 BFGS: 222 13:57:12 -515.158398 91.431193 BFGS: 223 13:57:14 -517.462951 93.364486 BFGS: 224 13:57:15 -519.802627 95.310002 BFGS: 225 13:57:17 -522.176332 97.258762 BFGS: 226 13:57:18 -524.583906 99.219102 BFGS: 227 13:57:19 -527.024653 101.184100 BFGS: 228 13:57:20 -529.498614 103.160073 BFGS: 229 13:57:22 -532.005406 105.140896 BFGS: 230 13:57:23 -534.545298 107.131857 BFGS: 231 13:57:24 -537.118185 109.126871 BFGS: 232 13:57:25 -539.724601 111.130844 BFGS: 233 13:57:27 -542.364708 113.137132 BFGS: 234 13:57:28 -545.039360 115.150825 BFGS: 235 13:57:29 -547.751037 117.164080 BFGS: 236 13:57:31 -550.496730 119.186858 BFGS: 237 13:57:32 -553.279187 121.207390 BFGS: 238 13:57:33 -556.099975 123.229326 BFGS: 239 13:57:34 -558.960341 125.244183 BFGS: 240 13:57:36 -561.862438 127.257391 BFGS: 241 13:57:37 -564.807898 129.256976 BFGS: 242 13:57:38 -567.799644 131.251817 BFGS: 243 13:57:40 -570.839678 133.224008 BFGS: 244 13:57:41 -573.931975 135.189059 BFGS: 245 13:57:42 -577.078799 137.118520 BFGS: 246 13:57:44 -580.285638 139.040781 BFGS: 247 13:57:45 -583.557925 140.907818 BFGS: 248 13:57:46 -586.893106 142.732590 BFGS: 249 13:57:48 -590.305002 144.576998 BFGS: 250 13:57:49 -593.792124 146.291633 BFGS: 251 13:57:50 -597.371766 148.070085 BFGS: 252 13:57:52 -601.035953 149.625031 BFGS: 253 13:57:53 -604.814791 151.344745 BFGS: 254 13:57:54 -608.687309 152.671225 BFGS: 255 13:57:56 -612.692635 154.291672 BFGS: 256 13:57:57 -616.794213 155.351594 BFGS: 257 13:57:59 -621.075431 156.987301 BFGS: 258 13:58:00 -625.450116 157.624324 BFGS: 259 13:58:01 -630.066775 159.299858 BFGS: 260 13:58:03 -634.755105 159.409904 BFGS: 261 13:58:04 -639.757505 161.027445 BFGS: 262 13:58:05 -644.838050 160.791912 BFGS: 263 13:58:07 -650.254832 161.905842 BFGS: 264 13:58:08 -655.813121 161.587362 BFGS: 265 13:58:10 -661.733694 162.041625 BFGS: 266 13:58:11 -667.878542 161.521939 BFGS: 267 13:58:13 -674.390227 161.300283 BFGS: 268 13:58:15 -681.204454 160.444954 BFGS: 269 13:58:16 -688.417719 159.551250 BFGS: 270 13:58:18 -696.002867 158.196976 BFGS: 271 13:58:19 -704.018349 156.617854 BFGS: 272 13:58:21 -712.463468 154.644701 BFGS: 273 13:58:22 -721.371806 152.347347 BFGS: 274 13:58:24 -730.750958 149.667299 BFGS: 275 13:58:25 -740.615281 146.616833 BFGS: 276 13:58:27 -750.964837 143.181539 BFGS: 277 13:58:28 -761.792386 139.367454 BFGS: 278 13:58:29 -773.076292 135.184053 BFGS: 279 13:58:31 -784.779613 130.653224 BFGS: 280 13:58:32 -796.847307 125.808733 BFGS: 281 13:58:34 -809.195123 120.699729 BFGS: 282 13:58:35 -821.743336 115.389938 BFGS: 283 13:58:37 -834.381094 109.947625 BFGS: 284 13:58:38 -846.994278 104.455627 BFGS: 285 13:58:39 -859.434138 99.016648 BFGS: 286 13:58:41 -871.611422 93.700463 BFGS: 287 13:58:42 -883.431427 88.585281 BFGS: 288 13:58:44 -894.760163 83.742474 BFGS: 289 13:58:45 -905.580031 79.253917 BFGS: 290 13:58:47 -915.891620 75.112566 BFGS: 291 13:58:48 -925.695634 71.374729 BFGS: 292 13:58:50 -934.930274 67.993392 BFGS: 293 13:58:52 -943.708608 64.969285 BFGS: 294 13:58:53 -952.060171 62.284831 BFGS: 295 13:58:55 -960.022679 59.919014 BFGS: 296 13:58:57 -967.640845 57.853326 BFGS: 297 13:58:58 -974.939984 56.061649 BFGS: 298 13:59:00 -981.976682 54.515004 BFGS: 299 13:59:01 -988.787811 53.190047 BFGS: 300 13:59:03 -995.408446 52.072172 BFGS: 301 13:59:05 -1001.864946 51.138965 BFGS: 302 13:59:06 -1008.176036 50.366277 BFGS: 303 13:59:08 -1014.386523 49.734780 BFGS: 304 13:59:09 -1020.524440 49.208935 BFGS: 305 13:59:11 -1026.581881 48.830319 BFGS: 306 13:59:12 -1032.601477 48.548764 BFGS: 307 13:59:14 -1038.603211 48.356709 BFGS: 308 13:59:16 -1044.635234 48.216825 BFGS: 309 13:59:17 -1050.727493 48.112380 BFGS: 310 13:59:19 -1056.918947 48.019662 BFGS: 311 13:59:21 -1063.238249 47.920990 BFGS: 312 13:59:23 -1069.708233 47.803524 BFGS: 313 13:59:25 -1076.342171 47.657140 BFGS: 314 13:59:26 -1083.151284 47.477538 BFGS: 315 13:59:28 -1090.155656 47.253290 BFGS: 316 13:59:30 -1097.343554 46.970692 BFGS: 317 13:59:31 -1104.708323 46.670823 BFGS: 318 13:59:33 -1112.255137 46.333580 BFGS: 319 13:59:35 -1119.975003 45.959798 BFGS: 320 13:59:36 -1127.856314 45.547388 BFGS: 321 13:59:38 -1135.908294 45.110120 BFGS: 322 13:59:39 -1144.102970 44.650830 BFGS: 323 13:59:41 -1152.439990 44.168411 BFGS: 324 13:59:43 -1160.901091 43.672006 BFGS: 325 13:59:45 -1169.483458 43.161031 BFGS: 326 13:59:46 -1178.164877 42.641607 BFGS: 327 13:59:48 -1186.922817 42.131497 BFGS: 328 13:59:50 -1195.742762 41.615014 BFGS: 329 13:59:52 -1204.599564 41.108839 BFGS: 330 13:59:54 -1213.476306 40.633882 BFGS: 331 13:59:57 -1222.352299 40.161765 BFGS: 332 13:59:58 -1231.186959 39.721189 BFGS: 333 14:00:00 -1239.979470 39.302870 BFGS: 334 14:00:02 -1248.734234 38.894041 BFGS: 335 14:00:04 -1257.451167 38.483415 BFGS: 336 14:00:06 -1266.131185 38.069320 BFGS: 337 14:00:08 -1274.758568 37.621662 BFGS: 338 14:00:10 -1283.316375 37.150657 BFGS: 339 14:00:12 -1291.795105 36.650476 BFGS: 340 14:00:15 -1300.174903 36.100161 BFGS: 341 14:00:17 -1308.432608 35.485173 BFGS: 342 14:00:19 -1316.520599 34.811819 BFGS: 343 14:00:20 -1324.409183 34.066954 BFGS: 344 14:00:22 -1332.032921 33.229657 BFGS: 345 14:00:24 -1339.344639 32.285206 BFGS: 346 14:00:25 -1346.275750 31.215732 BFGS: 347 14:00:27 -1352.736850 29.996939 BFGS: 348 14:00:29 -1358.616017 28.613510 BFGS: 349 14:00:31 -1363.818564 26.995228 BFGS: 350 14:00:33 -1368.237147 25.047089 BFGS: 351 14:00:35 -1371.835529 22.552596 BFGS: 352 14:00:37 -1374.819090 19.247541 BFGS: 353 14:00:39 -1377.929097 16.207100 BFGS: 354 14:00:42 -1384.591796 14.141586 BFGS: 355 14:00:44 -1390.377730 14.974993 BFGS: 356 14:00:46 -1395.718012 19.819501 BFGS: 357 14:00:48 -1400.994194 23.508226 BFGS: 358 14:00:50 -1406.328941 26.754804 BFGS: 359 14:00:52 -1411.742135 29.444761 BFGS: 360 14:00:54 -1417.190482 31.536219 BFGS: 361 14:00:57 -1422.533820 32.835723 BFGS: 362 14:00:59 -1427.772746 33.527689 BFGS: 363 14:01:01 -1432.359138 33.393516 BFGS: 364 14:01:03 -1435.213520 31.889063 BFGS: 365 14:01:06 -1435.694689 30.488413 BFGS: 366 14:01:08 -1436.035615 30.292555 BFGS: 367 14:01:10 -1440.187879 26.565387 BFGS: 368 14:01:13 -1443.307705 27.409071 BFGS: 369 14:01:15 -1445.404171 29.759692 BFGS: 370 14:01:17 -1446.420428 32.298385 BFGS: 371 14:01:19 -1446.613221 33.085013 BFGS: 372 14:01:21 -1446.693705 34.011093 BFGS: 373 14:01:24 -1446.704504 34.042107 BFGS: 374 14:01:26 -1448.866537 36.295310 BFGS: 375 14:01:29 -1452.228411 37.779909 BFGS: 376 14:01:31 -1456.427662 37.461359 BFGS: 377 14:01:34 -1461.853921 35.483948 BFGS: 378 14:01:36 -1468.820268 31.711192 BFGS: 379 14:01:39 -1477.419915 26.016930 BFGS: 380 14:01:41 -1487.839318 18.013407 BFGS: 381 14:01:44 -1499.139064 14.698534 BFGS: 382 14:01:46 -1503.568916 10.271916 BFGS: 383 14:01:49 -1505.617250 5.501962 BFGS: 384 14:01:52 -1506.101249 3.538997 BFGS: 385 14:01:54 -1506.247309 3.121685 BFGS: 386 14:01:57 -1506.309058 3.300222 BFGS: 387 14:01:59 -1506.337463 3.686412 BFGS: 388 14:02:02 -1506.352091 4.046941 BFGS: 389 14:02:04 -1506.359276 4.335463 BFGS: 390 14:02:07 -1506.362564 4.578618 BFGS: 391 14:02:10 -1506.363854 4.728553 BFGS: 392 14:02:12 -1506.364353 4.891091 BFGS: 393 14:02:15 -1506.364358 4.898683 BFGS: 394 14:02:18 -1506.364361 4.901205 BFGS: 395 14:02:20 -1506.364361 4.901557 BFGS: 396 14:02:23 -1506.364364 4.903079 BFGS: 397 14:02:26 -1506.364368 4.904259 BFGS: 398 14:02:28 -1506.364382 4.906956 BFGS: 399 14:02:31 -1506.364414 4.910817 BFGS: 400 14:02:33 -1506.364502 4.917334 BFGS: 401 14:02:36 -1506.364730 4.927606 BFGS: 402 14:02:38 -1506.365331 4.944116 BFGS: 403 14:02:41 -1506.366910 4.970159 BFGS: 404 14:02:43 -1506.371078 5.010752 BFGS: 405 14:02:46 -1506.382111 5.072186 BFGS: 406 14:02:48 -1506.411481 5.160479 BFGS: 407 14:02:51 -1506.490194 5.275254 BFGS: 408 14:02:54 -1506.704363 5.400813 BFGS: 409 14:02:56 -1507.326902 5.563378 BFGS: 410 14:02:59 -1508.805261 6.179654 BFGS: 411 14:03:01 -1510.084970 7.257533 BFGS: 412 14:03:04 -1510.917918 4.448202 BFGS: 413 14:03:06 -1511.971447 2.542092 BFGS: 414 14:03:09 -1512.140510 0.345320 BFGS: 415 14:03:11 -1512.150215 0.022860 BFGS: 416 14:03:14 -1512.150306 0.006015 BFGS: 417 14:03:16 -1512.150312 0.000823 BFGS: 418 14:03:18 -1512.150312 0.000050 BFGS: 419 14:03:21 -1512.150312 0.000002 BFGS: 420 14:03:24 -1512.150312 0.000000 BFGS: 421 14:03:26 -1512.150312 0.000000 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.