element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_204_e_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: ['8.9501', '0.60263894', '0.15454126', '0.37577381'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.60263894 0. 0.5 ] [0. 0.15454126 0.37577381]] spacegroup = 204 cell = [[8.9501, 0, 0], [0, 8.9501, 0], [0, 0, 8.9501]] ========================================= Step Time Energy fmax BFGS: 0 17:23:14 14.291890 174.7462 BFGS: 1 17:23:14 -165.881739 62.7173 BFGS: 2 17:23:14 -189.573044 61.1350 BFGS: 3 17:23:14 -233.779124 33.2276 BFGS: 4 17:23:14 -248.477527 17.9586 BFGS: 5 17:23:14 -246.212269 34.7205 BFGS: 6 17:23:14 -250.849250 7.6833 BFGS: 7 17:23:14 -251.416706 3.2381 BFGS: 8 17:23:14 -251.533452 0.8808 BFGS: 9 17:23:14 -251.555473 0.5025 BFGS: 10 17:23:14 -251.655275 0.7471 BFGS: 11 17:23:14 -251.744232 0.8878 BFGS: 12 17:23:14 -251.835381 0.9875 BFGS: 13 17:23:14 -251.929649 1.0668 BFGS: 14 17:23:14 -252.026591 1.1349 BFGS: 15 17:23:14 -252.125605 1.2643 BFGS: 16 17:23:14 -252.226096 1.3868 BFGS: 17 17:23:14 -252.327452 1.5052 BFGS: 18 17:23:14 -252.428970 1.6230 BFGS: 19 17:23:15 -252.518476 1.7835 BFGS: 20 17:23:15 -252.589301 3.6136 BFGS: 21 17:23:15 -252.793875 3.3691 BFGS: 22 17:23:15 -252.986136 3.2012 BFGS: 23 17:23:15 -253.201195 2.8376 BFGS: 24 17:23:15 -253.436968 2.6833 BFGS: 25 17:23:15 -253.648176 2.0488 BFGS: 26 17:23:15 -253.850542 1.5564 BFGS: 27 17:23:15 -254.038118 1.3851 BFGS: 28 17:23:15 -254.227842 1.2389 BFGS: 29 17:23:15 -254.420412 1.2014 BFGS: 30 17:23:15 -254.616011 1.2778 BFGS: 31 17:23:15 -254.814716 1.3565 BFGS: 32 17:23:15 -255.016564 1.4374 BFGS: 33 17:23:15 -255.221572 1.5206 BFGS: 34 17:23:15 -255.429754 1.6061 BFGS: 35 17:23:15 -255.641120 1.6940 BFGS: 36 17:23:15 -255.855680 1.7846 BFGS: 37 17:23:15 -256.073696 1.8777 BFGS: 38 17:23:15 -256.296148 1.9735 BFGS: 39 17:23:15 -256.522040 2.0725 BFGS: 40 17:23:15 -256.751273 2.1746 BFGS: 41 17:23:15 -256.983820 2.2798 BFGS: 42 17:23:15 -257.219680 2.3884 BFGS: 43 17:23:15 -257.458865 2.5006 BFGS: 44 17:23:15 -257.701393 2.6166 BFGS: 45 17:23:15 -257.947285 2.7364 BFGS: 46 17:23:16 -258.196567 2.8605 BFGS: 47 17:23:16 -258.449269 2.9890 BFGS: 48 17:23:16 -258.705421 3.1221 BFGS: 49 17:23:16 -258.965060 3.2601 BFGS: 50 17:23:16 -259.228227 3.4034 BFGS: 51 17:23:16 -259.494969 3.5522 BFGS: 52 17:23:16 -259.765338 3.7070 BFGS: 53 17:23:16 -260.039395 3.8680 BFGS: 54 17:23:16 -260.318807 4.0433 BFGS: 55 17:23:16 -260.606743 4.2216 BFGS: 56 17:23:16 -260.898339 4.4073 BFGS: 57 17:23:16 -261.193877 4.6010 BFGS: 58 17:23:16 -261.493588 4.8035 BFGS: 59 17:23:16 -261.797691 5.0155 BFGS: 60 17:23:16 -262.106419 5.2380 BFGS: 61 17:23:16 -262.420039 5.4720 BFGS: 62 17:23:16 -262.738868 5.7185 BFGS: 63 17:23:16 -263.063294 5.9789 BFGS: 64 17:23:16 -263.393798 6.2546 BFGS: 65 17:23:16 -263.730985 6.5473 BFGS: 66 17:23:16 -264.075628 6.8591 BFGS: 67 17:23:16 -264.428727 7.1921 BFGS: 68 17:23:16 -264.791597 7.5494 BFGS: 69 17:23:16 -265.165998 7.9345 BFGS: 70 17:23:16 -265.554331 8.3515 BFGS: 71 17:23:16 -265.959958 8.8058 BFGS: 72 17:23:16 -266.387715 9.3043 BFGS: 73 17:23:16 -266.844807 9.8557 BFGS: 74 17:23:17 -267.342388 10.4713 BFGS: 75 17:23:17 -267.898556 11.1657 BFGS: 76 17:23:17 -268.544216 11.9569 BFGS: 77 17:23:17 -269.334938 12.8644 BFGS: 78 17:23:17 -270.378635 13.9171 BFGS: 79 17:23:17 -271.873259 15.0460 BFGS: 80 17:23:17 -274.162204 16.2020 BFGS: 81 17:23:17 -277.800354 17.2193 BFGS: 82 17:23:17 -283.660107 17.9325 BFGS: 83 17:23:17 -293.036925 18.2372 BFGS: 84 17:23:17 -307.455356 18.0216 BFGS: 85 17:23:17 -323.869285 16.3939 BFGS: 86 17:23:17 -336.672620 11.0458 BFGS: 87 17:23:17 -338.523033 9.9447 BFGS: 88 17:23:17 -339.005223 9.6048 BFGS: 89 17:23:17 -339.510352 9.1153 BFGS: 90 17:23:17 -340.022077 8.5200 BFGS: 91 17:23:17 -340.531465 7.8528 BFGS: 92 17:23:17 -341.030466 7.1269 BFGS: 93 17:23:17 -341.511581 6.3503 BFGS: 94 17:23:17 -341.966914 5.5284 BFGS: 95 17:23:18 -342.387929 4.6664 BFGS: 96 17:23:18 -342.765438 3.7711 BFGS: 97 17:23:18 -343.089829 2.8522 BFGS: 98 17:23:18 -343.353338 1.9519 BFGS: 99 17:23:18 -343.546642 1.1794 BFGS: 100 17:23:18 -343.663432 1.4433 BFGS: 101 17:23:18 -343.709706 1.7415 BFGS: 102 17:23:18 -343.725292 1.7695 BFGS: 103 17:23:18 -343.855317 1.9205 BFGS: 104 17:23:18 -343.988922 2.0432 BFGS: 105 17:23:18 -344.124343 2.1541 BFGS: 106 17:23:18 -344.245911 2.3082 BFGS: 107 17:23:18 -344.608178 1.5491 BFGS: 108 17:23:18 -344.840024 1.3194 BFGS: 109 17:23:18 -345.034765 1.2304 BFGS: 110 17:23:18 -345.219215 1.2235 BFGS: 111 17:23:18 -345.398778 1.2143 BFGS: 112 17:23:18 -345.576276 1.2089 BFGS: 113 17:23:18 -345.753121 1.2065 BFGS: 114 17:23:18 -345.929991 1.2061 BFGS: 115 17:23:18 -346.107182 1.2075 BFGS: 116 17:23:18 -346.284776 1.2102 BFGS: 117 17:23:18 -346.462745 1.2905 BFGS: 118 17:23:19 -346.641052 1.4525 BFGS: 119 17:23:19 -346.821410 1.6114 BFGS: 120 17:23:19 -347.001882 1.7715 BFGS: 121 17:23:19 -347.182839 1.9281 BFGS: 122 17:23:19 -347.365790 2.0906 BFGS: 123 17:23:19 -347.548642 2.2555 BFGS: 124 17:23:19 -347.731552 2.4223 BFGS: 125 17:23:19 -347.915660 2.5876 BFGS: 126 17:23:19 -348.099894 2.7578 BFGS: 127 17:23:19 -348.284133 2.9304 BFGS: 128 17:23:19 -348.468337 3.1050 BFGS: 129 17:23:19 -348.652481 3.2817 BFGS: 130 17:23:19 -348.836533 3.4605 BFGS: 131 17:23:19 -349.020457 3.6414 BFGS: 132 17:23:19 -349.204220 3.8245 BFGS: 133 17:23:19 -349.389703 4.0187 BFGS: 134 17:23:19 -349.576483 4.2060 BFGS: 135 17:23:19 -349.763085 4.3957 BFGS: 136 17:23:19 -349.949426 4.5877 BFGS: 137 17:23:19 -350.135472 4.7821 BFGS: 138 17:23:20 -350.321185 4.9788 BFGS: 139 17:23:20 -350.507237 5.1832 BFGS: 140 17:23:20 -350.692996 5.3848 BFGS: 141 17:23:20 -350.878472 5.5886 BFGS: 142 17:23:20 -351.063567 5.7948 BFGS: 143 17:23:20 -351.248241 6.0033 BFGS: 144 17:23:20 -351.432463 6.2143 BFGS: 145 17:23:20 -351.616200 6.4276 BFGS: 146 17:23:20 -351.799421 6.6434 BFGS: 147 17:23:20 -351.985603 6.8688 BFGS: 148 17:23:20 -352.172574 7.0893 BFGS: 149 17:23:20 -352.358599 7.3123 BFGS: 150 17:23:20 -352.543996 7.5379 BFGS: 151 17:23:20 -352.728791 7.7660 BFGS: 152 17:23:20 -352.915320 8.0021 BFGS: 153 17:23:20 -353.102280 8.2348 BFGS: 154 17:23:20 -353.288604 8.4706 BFGS: 155 17:23:20 -353.474620 8.7139 BFGS: 156 17:23:20 -353.660226 8.9553 BFGS: 157 17:23:20 -353.845206 9.1994 BFGS: 158 17:23:20 -354.029472 9.4463 BFGS: 159 17:23:20 -354.212990 9.6959 BFGS: 160 17:23:20 -354.395738 9.9483 BFGS: 161 17:23:21 -354.577698 10.2034 BFGS: 162 17:23:21 -354.758851 10.4614 BFGS: 163 17:23:21 -354.939182 10.7221 BFGS: 164 17:23:21 -355.118677 10.9858 BFGS: 165 17:23:21 -355.297326 11.2522 BFGS: 166 17:23:21 -355.475118 11.5216 BFGS: 167 17:23:21 -355.652048 11.7938 BFGS: 168 17:23:21 -355.828110 12.0689 BFGS: 169 17:23:21 -356.003304 12.3469 BFGS: 170 17:23:21 -356.177630 12.6278 BFGS: 171 17:23:21 -356.351095 12.9116 BFGS: 172 17:23:21 -356.523704 13.1983 BFGS: 173 17:23:21 -356.695471 13.4880 BFGS: 174 17:23:21 -356.866410 13.7806 BFGS: 175 17:23:21 -357.037698 14.0727 BFGS: 176 17:23:21 -357.208358 14.3726 BFGS: 177 17:23:21 -357.378264 14.6752 BFGS: 178 17:23:21 -357.547226 14.9809 BFGS: 179 17:23:21 -357.715188 15.2897 BFGS: 180 17:23:21 -357.882150 15.6016 BFGS: 181 17:23:21 -358.048129 15.9168 BFGS: 182 17:23:21 -358.214461 16.2270 BFGS: 183 17:23:21 -358.379510 16.5489 BFGS: 184 17:23:21 -358.543831 16.8742 BFGS: 185 17:23:21 -358.707332 17.2027 BFGS: 186 17:23:21 -358.870038 17.5343 BFGS: 187 17:23:22 -359.032001 17.8692 BFGS: 188 17:23:22 -359.193289 18.2071 BFGS: 189 17:23:22 -359.353978 18.5482 BFGS: 190 17:23:22 -359.514149 18.8923 BFGS: 191 17:23:22 -359.673896 19.2395 BFGS: 192 17:23:22 -359.833317 19.5897 BFGS: 193 17:23:22 -359.992520 19.9429 BFGS: 194 17:23:22 -360.151619 20.2991 BFGS: 195 17:23:22 -360.310737 20.6582 BFGS: 196 17:23:22 -360.470005 21.0201 BFGS: 197 17:23:22 -360.629560 21.3849 BFGS: 198 17:23:22 -360.789549 21.7524 BFGS: 199 17:23:22 -360.950732 22.1227 BFGS: 200 17:23:22 -361.112672 22.4976 BFGS: 201 17:23:22 -361.275497 22.8751 BFGS: 202 17:23:22 -361.439293 23.2552 BFGS: 203 17:23:22 -361.604428 23.6406 BFGS: 204 17:23:22 -361.770707 24.0285 BFGS: 205 17:23:22 -361.938582 24.4186 BFGS: 206 17:23:22 -362.108050 24.8110 BFGS: 207 17:23:22 -362.279218 25.2060 BFGS: 208 17:23:22 -362.452245 25.6036 BFGS: 209 17:23:22 -362.627309 26.0036 BFGS: 210 17:23:22 -362.804600 26.4062 BFGS: 211 17:23:22 -362.984309 26.8113 BFGS: 212 17:23:22 -363.167303 27.2188 BFGS: 213 17:23:23 -363.352451 27.6293 BFGS: 214 17:23:23 -363.540538 28.0423 BFGS: 215 17:23:23 -363.731764 28.4577 BFGS: 216 17:23:23 -363.926316 28.8756 BFGS: 217 17:23:23 -364.127788 29.2998 BFGS: 218 17:23:23 -364.331682 29.7184 BFGS: 219 17:23:23 -364.537743 30.1485 BFGS: 220 17:23:23 -364.748535 30.5801 BFGS: 221 17:23:23 -364.964025 31.0136 BFGS: 222 17:23:23 -365.184272 31.4493 BFGS: 223 17:23:23 -365.413206 31.8872 BFGS: 224 17:23:23 -365.643809 32.3322 BFGS: 225 17:23:23 -365.880541 32.7842 BFGS: 226 17:23:23 -366.123037 33.2372 BFGS: 227 17:23:23 -366.372213 33.6910 BFGS: 228 17:23:23 -366.627875 34.1466 BFGS: 229 17:23:23 -366.890899 34.5951 BFGS: 230 17:23:23 -367.161223 35.0558 BFGS: 231 17:23:23 -367.438506 35.5189 BFGS: 232 17:23:23 -367.722714 35.9845 BFGS: 233 17:23:23 -368.013804 36.4527 BFGS: 234 17:23:23 -368.313997 36.9293 BFGS: 235 17:23:23 -368.620865 37.4042 BFGS: 236 17:23:23 -368.936791 37.8806 BFGS: 237 17:23:24 -369.261424 38.3593 BFGS: 238 17:23:24 -369.597474 38.8473 BFGS: 239 17:23:24 -369.948873 39.3291 BFGS: 240 17:23:24 -370.307877 39.8144 BFGS: 241 17:23:24 -370.674241 40.3034 BFGS: 242 17:23:24 -371.047645 40.7966 BFGS: 243 17:23:24 -371.427740 41.2941 BFGS: 244 17:23:24 -371.814771 41.7955 BFGS: 245 17:23:24 -372.212548 42.3007 BFGS: 246 17:23:24 -372.616264 42.8108 BFGS: 247 17:23:24 -373.025436 43.3264 BFGS: 248 17:23:24 -373.439494 43.8479 BFGS: 249 17:23:24 -373.857839 44.3757 BFGS: 250 17:23:24 -374.279848 44.9104 BFGS: 251 17:23:24 -374.704887 45.4523 BFGS: 252 17:23:24 -375.132825 46.0025 BFGS: 253 17:23:24 -375.564287 46.5600 BFGS: 254 17:23:24 -375.997275 47.1317 BFGS: 255 17:23:24 -376.435755 47.6982 BFGS: 256 17:23:24 -376.877827 48.2838 BFGS: 257 17:23:24 -377.321515 48.8755 BFGS: 258 17:23:25 -377.767964 49.4713 BFGS: 259 17:23:25 -378.218404 50.0693 BFGS: 260 17:23:25 -378.673899 50.6682 BFGS: 261 17:23:25 -379.135397 51.2672 BFGS: 262 17:23:25 -379.603887 51.8655 BFGS: 263 17:23:25 -380.085884 52.4619 BFGS: 264 17:23:25 -380.581112 53.0514 BFGS: 265 17:23:25 -381.087263 53.6369 BFGS: 266 17:23:25 -381.610260 54.2210 BFGS: 267 17:23:25 -382.151658 54.7874 BFGS: 268 17:23:25 -382.712124 55.3374 BFGS: 269 17:23:25 -383.296272 55.8657 BFGS: 270 17:23:25 -383.910064 56.3643 BFGS: 271 17:23:25 -384.561618 56.8219 BFGS: 272 17:23:25 -385.262416 57.2228 BFGS: 273 17:23:25 -386.029449 57.5442 BFGS: 274 17:23:25 -386.889761 57.7483 BFGS: 275 17:23:25 -387.889706 57.7873 BFGS: 276 17:23:25 -389.104730 57.5730 BFGS: 277 17:23:25 -390.687553 56.9525 BFGS: 278 17:23:26 -392.955904 55.6609 BFGS: 279 17:23:26 -396.579662 53.2773 BFGS: 280 17:23:26 -402.728134 49.2762 BFGS: 281 17:23:26 -410.253013 44.8036 BFGS: 282 17:23:26 -418.840490 40.2131 BFGS: 283 17:23:26 -428.258733 35.6883 BFGS: 284 17:23:26 -438.289034 31.3718 BFGS: 285 17:23:26 -448.837544 27.3742 BFGS: 286 17:23:26 -458.149916 24.4580 BFGS: 287 17:23:26 -465.043558 22.9035 BFGS: 288 17:23:26 -473.093018 20.8500 BFGS: 289 17:23:26 -482.327448 18.3149 BFGS: 290 17:23:26 -491.999118 15.1355 BFGS: 291 17:23:26 -500.965702 15.1905 BFGS: 292 17:23:26 -510.076415 18.1585 BFGS: 293 17:23:26 -518.385640 20.9715 BFGS: 294 17:23:26 -526.736990 23.5944 BFGS: 295 17:23:26 -534.543346 26.1003 BFGS: 296 17:23:27 -541.770104 28.3181 BFGS: 297 17:23:27 -548.689832 30.4387 BFGS: 298 17:23:27 -555.246415 32.4136 BFGS: 299 17:23:27 -561.557237 34.2082 BFGS: 300 17:23:27 -567.687392 35.9145 BFGS: 301 17:23:27 -573.692946 37.5691 BFGS: 302 17:23:27 -579.555911 39.0598 BFGS: 303 17:23:27 -585.349744 40.5542 BFGS: 304 17:23:27 -591.266837 41.3294 BFGS: 305 17:23:27 -597.316899 41.7167 BFGS: 306 17:23:27 -603.421098 42.0537 BFGS: 307 17:23:27 -609.567175 42.3341 BFGS: 308 17:23:27 -615.707348 42.5024 BFGS: 309 17:23:27 -621.805512 42.5075 BFGS: 310 17:23:27 -627.780275 42.3845 BFGS: 311 17:23:27 -633.781153 42.3556 BFGS: 312 17:23:27 -639.665961 42.2232 BFGS: 313 17:23:28 -645.384654 41.9728 BFGS: 314 17:23:28 -650.931092 41.6560 BFGS: 315 17:23:28 -656.344533 41.2494 BFGS: 316 17:23:28 -661.658622 40.8087 BFGS: 317 17:23:28 -666.873701 40.3318 BFGS: 318 17:23:28 -671.997547 39.8330 BFGS: 319 17:23:28 -677.029689 39.3114 BFGS: 320 17:23:28 -681.974509 38.7337 BFGS: 321 17:23:29 -686.843772 38.1354 BFGS: 322 17:23:29 -691.631421 37.5008 BFGS: 323 17:23:29 -696.344278 36.8381 BFGS: 324 17:23:29 -700.983800 36.1469 BFGS: 325 17:23:29 -705.556866 35.4513 BFGS: 326 17:23:29 -710.059730 34.7473 BFGS: 327 17:23:29 -714.484942 33.9621 BFGS: 328 17:23:29 -718.876992 33.1916 BFGS: 329 17:23:29 -723.200751 32.3539 BFGS: 330 17:23:29 -727.487593 31.4936 BFGS: 331 17:23:29 -731.732389 30.6395 BFGS: 332 17:23:29 -735.921650 29.7196 BFGS: 333 17:23:29 -740.080641 28.7752 BFGS: 334 17:23:29 -744.205077 27.8033 BFGS: 335 17:23:30 -748.296238 26.8030 BFGS: 336 17:23:30 -752.356509 27.4353 BFGS: 337 17:23:30 -756.388473 28.9333 BFGS: 338 17:23:30 -760.394698 30.4535 BFGS: 339 17:23:30 -764.377689 31.9949 BFGS: 340 17:23:30 -768.340761 33.5608 BFGS: 341 17:23:30 -772.279520 35.1376 BFGS: 342 17:23:30 -776.191462 36.7428 BFGS: 343 17:23:30 -780.099090 38.3630 BFGS: 344 17:23:30 -783.999989 40.0000 BFGS: 345 17:23:30 -787.879747 41.6480 BFGS: 346 17:23:30 -791.750473 43.3187 BFGS: 347 17:23:30 -795.623387 44.9985 BFGS: 348 17:23:31 -799.496781 46.6882 BFGS: 349 17:23:31 -803.370378 48.3870 BFGS: 350 17:23:31 -807.244819 50.0934 BFGS: 351 17:23:31 -811.130473 51.8120 BFGS: 352 17:23:31 -814.969118 53.5442 BFGS: 353 17:23:31 -818.837751 55.2851 BFGS: 354 17:23:31 -822.685510 57.0218 BFGS: 355 17:23:31 -826.561704 58.7559 BFGS: 356 17:23:31 -830.444740 60.4889 BFGS: 357 17:23:31 -834.336111 62.2179 BFGS: 358 17:23:31 -838.247531 63.9369 BFGS: 359 17:23:31 -842.176840 65.6483 BFGS: 360 17:23:31 -846.117712 67.3436 BFGS: 361 17:23:32 -850.074235 69.0221 BFGS: 362 17:23:32 -854.049508 70.6878 BFGS: 363 17:23:32 -858.028697 72.3275 BFGS: 364 17:23:32 -862.019702 73.9449 BFGS: 365 17:23:32 -866.024997 75.5333 BFGS: 366 17:23:32 -870.043744 77.0902 BFGS: 367 17:23:32 -874.068075 78.6147 BFGS: 368 17:23:32 -878.103221 80.0987 BFGS: 369 17:23:32 -882.149849 81.5393 BFGS: 370 17:23:32 -886.197011 82.9323 BFGS: 371 17:23:32 -890.256913 84.2793 BFGS: 372 17:23:32 -894.302643 85.5686 BFGS: 373 17:23:33 -898.349802 86.7995 BFGS: 374 17:23:33 -902.394753 87.9569 BFGS: 375 17:23:33 -906.429634 89.0485 BFGS: 376 17:23:33 -910.445576 90.0578 BFGS: 377 17:23:33 -914.449577 90.9956 BFGS: 378 17:23:33 -918.424814 91.8341 BFGS: 379 17:23:33 -922.373661 92.5861 BFGS: 380 17:23:33 -926.287584 93.2308 BFGS: 381 17:23:33 -930.157722 93.7726 BFGS: 382 17:23:33 -933.978566 94.1782 BFGS: 383 17:23:34 -937.740376 94.4757 BFGS: 384 17:23:34 -941.435049 94.6322 BFGS: 385 17:23:34 -945.056299 94.6531 BFGS: 386 17:23:34 -948.596823 94.5111 BFGS: 387 17:23:34 -952.045060 94.2241 BFGS: 388 17:23:34 -955.408190 93.7504 BFGS: 389 17:23:34 -958.666724 94.5115 BFGS: 390 17:23:34 -961.822008 96.0873 BFGS: 391 17:23:34 -964.894853 99.3862 BFGS: 392 17:23:34 -967.905249 103.9040 BFGS: 393 17:23:35 -970.908345 108.5256 BFGS: 394 17:23:35 -973.995072 113.2069 BFGS: 395 17:23:35 -977.330689 117.9530 BFGS: 396 17:23:35 -981.191408 122.6682 BFGS: 397 17:23:35 -986.038836 127.1148 BFGS: 398 17:23:35 -992.474628 131.2987 BFGS: 399 17:23:35 -1001.657997 134.7759 BFGS: 400 17:23:35 -1015.509309 137.0793 BFGS: 401 17:23:35 -1039.209937 136.6033 BFGS: 402 17:23:36 -1091.431711 126.7725 BFGS: 403 17:23:36 -1134.576621 107.0889 BFGS: 404 17:23:36 -1156.788524 93.9289 BFGS: 405 17:23:36 -1175.085114 82.0679 BFGS: 406 17:23:36 -1191.476770 70.9451 BFGS: 407 17:23:36 -1206.821045 60.2591 BFGS: 408 17:23:36 -1221.822872 49.7750 BFGS: 409 17:23:36 -1237.116713 42.8004 BFGS: 410 17:23:36 -1253.064208 37.7347 BFGS: 411 17:23:36 -1267.205341 33.0892 BFGS: 412 17:23:37 -1278.148571 28.9203 BFGS: 413 17:23:37 -1285.073587 24.9872 BFGS: 414 17:23:37 -1287.632516 21.9663 BFGS: 415 17:23:37 -1288.643316 21.0067 BFGS: 416 17:23:37 -1289.111255 20.2861 BFGS: 417 17:23:37 -1289.319371 19.9444 BFGS: 418 17:23:37 -1289.760536 18.9560 BFGS: 419 17:23:37 -1289.962184 18.5340 BFGS: 420 17:23:37 -1290.129938 18.3045 BFGS: 421 17:23:37 -1290.178866 18.3890 BFGS: 422 17:23:38 -1290.226303 18.5332 BFGS: 423 17:23:38 -1290.327086 18.7667 BFGS: 424 17:23:38 -1290.593152 19.1905 BFGS: 425 17:23:38 -1291.290483 19.9625 BFGS: 426 17:23:38 -1293.172372 21.4840 BFGS: 427 17:23:38 -1298.474649 24.8518 BFGS: 428 17:23:38 -1313.538517 32.6691 BFGS: 429 17:23:38 -1328.255022 38.7093 BFGS: 430 17:23:38 -1342.941685 44.9415 BFGS: 431 17:23:38 -1357.155383 50.6069 BFGS: 432 17:23:39 -1370.815433 55.1518 BFGS: 433 17:23:39 -1383.462637 57.7778 BFGS: 434 17:23:39 -1395.079670 57.5023 BFGS: 435 17:23:39 -1405.305598 54.0057 BFGS: 436 17:23:39 -1412.710152 56.8319 BFGS: 437 17:23:39 -1418.170962 58.8702 BFGS: 438 17:23:39 -1422.606611 60.1908 BFGS: 439 17:23:39 -1426.049626 61.1100 BFGS: 440 17:23:39 -1428.508512 61.0107 BFGS: 441 17:23:40 -1429.812444 59.9495 BFGS: 442 17:23:40 -1430.179558 59.0460 BFGS: 443 17:23:40 -1430.289208 58.3522 BFGS: 444 17:23:40 -1430.321355 58.1599 BFGS: 445 17:23:40 -1430.428605 57.5596 BFGS: 446 17:23:40 -1430.557578 57.1029 BFGS: 447 17:23:40 -1431.052673 55.9826 BFGS: 448 17:23:40 -1432.196617 54.2361 BFGS: 449 17:23:40 -1435.276433 51.2977 BFGS: 450 17:23:40 -1442.908148 50.4759 BFGS: 451 17:23:41 -1462.019425 48.2114 BFGS: 452 17:23:41 -1482.702937 46.1546 BFGS: 453 17:23:41 -1496.184947 44.8868 BFGS: 454 17:23:41 -1511.231459 43.1728 BFGS: 455 17:23:41 -1523.924805 41.4970 BFGS: 456 17:23:41 -1538.698585 39.0290 BFGS: 457 17:23:41 -1551.224125 36.4025 BFGS: 458 17:23:41 -1564.063525 33.0292 BFGS: 459 17:23:41 -1574.847304 29.4239 BFGS: 460 17:23:41 -1584.423708 25.7373 BFGS: 461 17:23:42 -1592.101175 21.2524 BFGS: 462 17:23:42 -1598.170290 16.2320 BFGS: 463 17:23:42 -1602.348088 10.5352 BFGS: 464 17:23:42 -1604.618186 4.2181 BFGS: 465 17:23:42 -1605.006160 0.5639 BFGS: 466 17:23:42 -1605.010894 0.1750 BFGS: 467 17:23:42 -1605.011288 0.0805 BFGS: 468 17:23:42 -1605.011452 0.0260 BFGS: 469 17:23:42 -1605.011467 0.0091 BFGS: 470 17:23:43 -1605.011470 0.0009 BFGS: 471 17:23:43 -1605.011470 0.0002 BFGS: 472 17:23:43 -1605.011470 0.0000 BFGS: 473 17:23:43 -1605.011470 0.0000 BFGS: 474 17:23:43 -1605.011470 0.0000 BFGS: 475 17:23:43 -1605.011470 0.0000 Minimization converged after 475 steps. Maximum force component: 1.99364323389805e-09 eV/Angstrom Maximum stress component: 3.799131236855035e-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 = [[8.36664243e-01 1.14444014e-31 5.00000000e-01] [1.63335757e-01 1.11357258e-32 5.00000000e-01] [5.00000000e-01 8.36664243e-01 1.65860821e-31] [5.00000000e-01 1.63335757e-01 0.00000000e+00] [9.92367035e-17 5.00000000e-01 8.36664243e-01] [1.98473407e-16 5.00000000e-01 1.63335757e-01] [3.36664243e-01 5.00000000e-01 7.83222560e-32] [6.63335757e-01 5.00000000e-01 1.75589415e-31] [9.92367035e-17 3.36664243e-01 5.00000000e-01] [1.98473407e-16 6.63335757e-01 5.00000000e-01] [5.00000000e-01 9.31652501e-32 3.36664243e-01] [5.00000000e-01 1.91009611e-31 6.63335757e-01] [9.92367035e-17 1.56258802e-01 2.48200111e-01] [1.98473407e-16 8.43741198e-01 2.48200111e-01] [9.92367035e-17 1.56258802e-01 7.51799889e-01] [1.98473407e-16 8.43741198e-01 7.51799889e-01] [2.48200111e-01 7.24704450e-32 1.56258802e-01] [2.48200111e-01 0.00000000e+00 8.43741198e-01] [7.51799889e-01 6.52832632e-32 1.56258802e-01] [7.51799889e-01 0.00000000e+00 8.43741198e-01] [1.56258802e-01 2.48200111e-01 1.72039198e-31] [8.43741198e-01 2.48200111e-01 4.05686422e-32] [1.56258802e-01 7.51799889e-01 1.72031287e-31] [8.43741198e-01 7.51799889e-01 3.85323124e-32] [5.00000000e-01 6.56258802e-01 7.48200111e-01] [5.00000000e-01 3.43741198e-01 7.48200111e-01] [5.00000000e-01 6.56258802e-01 2.51799889e-01] [5.00000000e-01 3.43741198e-01 2.51799889e-01] [7.48200111e-01 5.00000000e-01 6.56258802e-01] [7.48200111e-01 5.00000000e-01 3.43741198e-01] [2.51799889e-01 5.00000000e-01 6.56258802e-01] [2.51799889e-01 5.00000000e-01 3.43741198e-01] [6.56258802e-01 7.48200111e-01 5.00000000e-01] [3.43741198e-01 7.48200111e-01 5.00000000e-01] [6.56258802e-01 2.51799889e-01 5.00000000e-01] [3.43741198e-01 2.51799889e-01 5.00000000e-01]] cellpar = Cell([[4.079776603287788, 1.6417490664095768e-35, 3.6175899003184593e-67], [9.477652156849501e-35, 4.079776603287788, -5.506153636603075e-49], [-6.578639691192455e-82, -8.989777388993157e-32, 4.079776603287788]]) forces = [[-1.99364323e-09 -8.02264986e-45 -1.76778886e-76] [ 1.99364323e-09 1.07279209e-30 1.76634100e-76] [-4.63139503e-44 -1.99364323e-09 2.69066349e-58] [ 4.63139503e-44 1.99364323e-09 -2.69066349e-58] [ 6.70495055e-30 4.39298781e-41 -1.99364323e-09] [-3.21474967e-91 -4.39298781e-41 1.99364323e-09] [-1.99364323e-09 -8.02264986e-45 -1.76778886e-76] [ 1.99364323e-09 8.02264986e-45 1.76778886e-76] [-4.63139503e-44 -1.99364323e-09 2.69066349e-58] [ 4.63139503e-44 1.99364323e-09 -2.69066349e-58] [ 8.58233670e-30 4.39298781e-41 -1.99364323e-09] [-3.21474967e-91 -4.39298781e-41 1.99364323e-09] [ 2.41256800e-46 1.03852076e-11 5.42146630e-10] [ 8.58233670e-30 -1.03852076e-11 5.42146630e-10] [-2.57470101e-29 1.03852076e-11 -5.42146630e-10] [ 1.71646734e-29 -1.03852076e-11 -5.42146630e-10] [ 5.42146630e-10 -2.26656124e-43 1.03852076e-11] [ 5.42146630e-10 8.58233670e-30 -1.03852076e-11] [-5.42146630e-10 -1.71646734e-29 1.03852076e-11] [-5.42146630e-10 2.26656124e-43 -1.03852076e-11] [ 1.03852076e-11 5.42146630e-10 -7.31692671e-59] [-1.03852076e-11 5.42146630e-10 8.58233670e-30] [ 1.03852076e-11 -5.42146630e-10 -1.71646734e-29] [-1.03852076e-11 -5.42146630e-10 7.31692671e-59] [ 2.41256800e-46 1.03852076e-11 5.42146630e-10] [ 8.58233670e-30 -1.03852076e-11 5.42146630e-10] [ 8.58233670e-30 1.03852076e-11 -5.42146630e-10] [ 8.58233670e-30 -1.03852076e-11 -5.42146630e-10] [ 5.42146630e-10 -2.26656124e-43 1.03852076e-11] [ 5.42146630e-10 8.58233670e-30 -1.03852076e-11] [-5.42146630e-10 2.57470101e-29 1.03852076e-11] [-5.42146630e-10 8.58233670e-30 -1.03852076e-11] [ 1.03852076e-11 5.42146630e-10 -7.31692671e-59] [-1.03852076e-11 5.42146630e-10 8.58233670e-30] [ 1.03852076e-11 -5.42146630e-10 2.57470101e-29] [-1.03852076e-11 -5.42146630e-10 8.58233670e-30]] stress = [-3.79913124e-10 -3.79913124e-10 -3.79913124e-10 -2.17526801e-57 2.78489583e-63 1.26385252e-31] energy per atom = -44.58365194442461 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0