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 11:50:02 14.291890 174.746203 BFGS: 1 11:50:02 -165.881739 62.717252 BFGS: 2 11:50:02 -189.573044 61.135015 BFGS: 3 11:50:02 -233.779124 33.227646 BFGS: 4 11:50:02 -248.477527 17.958578 BFGS: 5 11:50:02 -246.212269 34.720481 BFGS: 6 11:50:02 -250.849250 7.683309 BFGS: 7 11:50:02 -251.416706 3.238086 BFGS: 8 11:50:02 -251.533452 0.880846 BFGS: 9 11:50:02 -251.555473 0.502452 BFGS: 10 11:50:02 -251.655275 0.747149 BFGS: 11 11:50:02 -251.744232 0.887844 BFGS: 12 11:50:02 -251.835381 0.987485 BFGS: 13 11:50:02 -251.929649 1.066802 BFGS: 14 11:50:02 -252.026591 1.134889 BFGS: 15 11:50:02 -252.125605 1.264259 BFGS: 16 11:50:02 -252.226096 1.386757 BFGS: 17 11:50:02 -252.327452 1.505193 BFGS: 18 11:50:02 -252.428970 1.622978 BFGS: 19 11:50:02 -252.518476 1.783453 BFGS: 20 11:50:02 -252.589301 3.613560 BFGS: 21 11:50:02 -252.793875 3.369139 BFGS: 22 11:50:02 -252.986136 3.201210 BFGS: 23 11:50:02 -253.201195 2.837581 BFGS: 24 11:50:02 -253.436968 2.683300 BFGS: 25 11:50:02 -253.648176 2.048824 BFGS: 26 11:50:02 -253.850542 1.556360 BFGS: 27 11:50:02 -254.038118 1.385105 BFGS: 28 11:50:02 -254.227842 1.238896 BFGS: 29 11:50:02 -254.420412 1.201430 BFGS: 30 11:50:02 -254.616011 1.277813 BFGS: 31 11:50:02 -254.814716 1.356474 BFGS: 32 11:50:02 -255.016564 1.437376 BFGS: 33 11:50:02 -255.221572 1.520554 BFGS: 34 11:50:03 -255.429754 1.606081 BFGS: 35 11:50:03 -255.641120 1.694048 BFGS: 36 11:50:03 -255.855680 1.784562 BFGS: 37 11:50:03 -256.073696 1.877739 BFGS: 38 11:50:03 -256.296148 1.973525 BFGS: 39 11:50:03 -256.522040 2.072499 BFGS: 40 11:50:03 -256.751273 2.174555 BFGS: 41 11:50:03 -256.983820 2.279813 BFGS: 42 11:50:03 -257.219680 2.388441 BFGS: 43 11:50:03 -257.458865 2.500623 BFGS: 44 11:50:03 -257.701393 2.616554 BFGS: 45 11:50:03 -257.947285 2.736437 BFGS: 46 11:50:03 -258.196567 2.860492 BFGS: 47 11:50:03 -258.449269 2.988953 BFGS: 48 11:50:03 -258.705421 3.122072 BFGS: 49 11:50:03 -258.965060 3.260122 BFGS: 50 11:50:03 -259.228227 3.403400 BFGS: 51 11:50:03 -259.494969 3.552228 BFGS: 52 11:50:03 -259.765338 3.706959 BFGS: 53 11:50:03 -260.039395 3.867978 BFGS: 54 11:50:03 -260.318807 4.043283 BFGS: 55 11:50:03 -260.606743 4.221646 BFGS: 56 11:50:03 -260.898339 4.407328 BFGS: 57 11:50:03 -261.193877 4.601014 BFGS: 58 11:50:03 -261.493588 4.803462 BFGS: 59 11:50:03 -261.797691 5.015492 BFGS: 60 11:50:03 -262.106419 5.237999 BFGS: 61 11:50:03 -262.420039 5.471973 BFGS: 62 11:50:03 -262.738868 5.718529 BFGS: 63 11:50:03 -263.063294 5.978931 BFGS: 64 11:50:03 -263.393798 6.254639 BFGS: 65 11:50:03 -263.730985 6.547349 BFGS: 66 11:50:03 -264.075628 6.859057 BFGS: 67 11:50:03 -264.428727 7.192137 BFGS: 68 11:50:03 -264.791597 7.549444 BFGS: 69 11:50:03 -265.165998 7.934453 BFGS: 70 11:50:04 -265.554331 8.351454 BFGS: 71 11:50:04 -265.959958 8.805809 BFGS: 72 11:50:04 -266.387715 9.304322 BFGS: 73 11:50:04 -266.844807 9.855730 BFGS: 74 11:50:04 -267.342388 10.471343 BFGS: 75 11:50:04 -267.898556 11.165731 BFGS: 76 11:50:04 -268.544216 11.956932 BFGS: 77 11:50:04 -269.334938 12.864358 BFGS: 78 11:50:04 -270.378635 13.917122 BFGS: 79 11:50:04 -271.873259 15.045997 BFGS: 80 11:50:04 -274.162204 16.202035 BFGS: 81 11:50:04 -277.800354 17.219327 BFGS: 82 11:50:04 -283.660107 17.932462 BFGS: 83 11:50:04 -293.036925 18.237201 BFGS: 84 11:50:04 -307.455356 18.021559 BFGS: 85 11:50:04 -323.869285 16.393942 BFGS: 86 11:50:04 -336.672620 11.045823 BFGS: 87 11:50:04 -338.523033 9.944654 BFGS: 88 11:50:04 -339.005223 9.604829 BFGS: 89 11:50:04 -339.510352 9.115322 BFGS: 90 11:50:04 -340.022077 8.520001 BFGS: 91 11:50:04 -340.531465 7.852750 BFGS: 92 11:50:04 -341.030466 7.126874 BFGS: 93 11:50:04 -341.511581 6.350338 BFGS: 94 11:50:04 -341.966914 5.528389 BFGS: 95 11:50:04 -342.387929 4.666371 BFGS: 96 11:50:04 -342.765438 3.771133 BFGS: 97 11:50:04 -343.089829 2.852237 BFGS: 98 11:50:04 -343.353338 1.951933 BFGS: 99 11:50:04 -343.546642 1.179388 BFGS: 100 11:50:04 -343.663432 1.443309 BFGS: 101 11:50:04 -343.709706 1.741458 BFGS: 102 11:50:04 -343.725292 1.769456 BFGS: 103 11:50:04 -343.855317 1.920523 BFGS: 104 11:50:05 -343.988922 2.043241 BFGS: 105 11:50:05 -344.124343 2.154117 BFGS: 106 11:50:05 -344.245911 2.308246 BFGS: 107 11:50:05 -344.608178 1.549063 BFGS: 108 11:50:05 -344.840024 1.319403 BFGS: 109 11:50:05 -345.034765 1.230448 BFGS: 110 11:50:05 -345.219215 1.223542 BFGS: 111 11:50:05 -345.398778 1.214254 BFGS: 112 11:50:05 -345.576276 1.208915 BFGS: 113 11:50:05 -345.753121 1.206461 BFGS: 114 11:50:05 -345.929991 1.206144 BFGS: 115 11:50:05 -346.107182 1.207493 BFGS: 116 11:50:05 -346.284776 1.210227 BFGS: 117 11:50:05 -346.462745 1.290498 BFGS: 118 11:50:05 -346.641052 1.452497 BFGS: 119 11:50:05 -346.821410 1.611421 BFGS: 120 11:50:05 -347.001882 1.771463 BFGS: 121 11:50:05 -347.182839 1.928110 BFGS: 122 11:50:05 -347.365790 2.090644 BFGS: 123 11:50:05 -347.548642 2.255492 BFGS: 124 11:50:05 -347.731552 2.422268 BFGS: 125 11:50:05 -347.915660 2.587614 BFGS: 126 11:50:05 -348.099894 2.757843 BFGS: 127 11:50:05 -348.284133 2.930374 BFGS: 128 11:50:05 -348.468337 3.104977 BFGS: 129 11:50:05 -348.652481 3.281662 BFGS: 130 11:50:05 -348.836533 3.460461 BFGS: 131 11:50:05 -349.020457 3.641411 BFGS: 132 11:50:05 -349.204220 3.824543 BFGS: 133 11:50:05 -349.389703 4.018707 BFGS: 134 11:50:05 -349.576483 4.205984 BFGS: 135 11:50:05 -349.763085 4.395693 BFGS: 136 11:50:05 -349.949426 4.587723 BFGS: 137 11:50:06 -350.135472 4.782088 BFGS: 138 11:50:06 -350.321185 4.978814 BFGS: 139 11:50:06 -350.507237 5.183243 BFGS: 140 11:50:06 -350.692996 5.384793 BFGS: 141 11:50:06 -350.878472 5.588638 BFGS: 142 11:50:06 -351.063567 5.794810 BFGS: 143 11:50:06 -351.248241 6.003342 BFGS: 144 11:50:06 -351.432463 6.214260 BFGS: 145 11:50:06 -351.616200 6.427592 BFGS: 146 11:50:06 -351.799421 6.643364 BFGS: 147 11:50:06 -351.985603 6.868765 BFGS: 148 11:50:06 -352.172574 7.089275 BFGS: 149 11:50:06 -352.358599 7.312305 BFGS: 150 11:50:06 -352.543996 7.537889 BFGS: 151 11:50:06 -352.728791 7.766041 BFGS: 152 11:50:06 -352.915320 8.002059 BFGS: 153 11:50:06 -353.102280 8.234836 BFGS: 154 11:50:06 -353.288604 8.470630 BFGS: 155 11:50:06 -353.474620 8.713934 BFGS: 156 11:50:06 -353.660226 8.955325 BFGS: 157 11:50:06 -353.845206 9.199443 BFGS: 158 11:50:06 -354.029472 9.446290 BFGS: 159 11:50:06 -354.212990 9.695887 BFGS: 160 11:50:06 -354.395738 9.948253 BFGS: 161 11:50:06 -354.577698 10.203408 BFGS: 162 11:50:06 -354.758851 10.461367 BFGS: 163 11:50:06 -354.939182 10.722149 BFGS: 164 11:50:06 -355.118677 10.985769 BFGS: 165 11:50:06 -355.297326 11.252240 BFGS: 166 11:50:07 -355.475118 11.521576 BFGS: 167 11:50:07 -355.652048 11.793789 BFGS: 168 11:50:07 -355.828110 12.068891 BFGS: 169 11:50:07 -356.003304 12.346889 BFGS: 170 11:50:07 -356.177630 12.627793 BFGS: 171 11:50:07 -356.351095 12.911610 BFGS: 172 11:50:07 -356.523704 13.198344 BFGS: 173 11:50:07 -356.695471 13.488000 BFGS: 174 11:50:07 -356.866410 13.780579 BFGS: 175 11:50:07 -357.037698 14.072674 BFGS: 176 11:50:07 -357.208358 14.372641 BFGS: 177 11:50:07 -357.378264 14.675244 BFGS: 178 11:50:07 -357.547226 14.980876 BFGS: 179 11:50:07 -357.715188 15.289661 BFGS: 180 11:50:07 -357.882150 15.601634 BFGS: 181 11:50:07 -358.048129 15.916802 BFGS: 182 11:50:07 -358.214461 16.227048 BFGS: 183 11:50:07 -358.379510 16.548880 BFGS: 184 11:50:07 -358.543831 16.874157 BFGS: 185 11:50:07 -358.707332 17.202656 BFGS: 186 11:50:07 -358.870038 17.534330 BFGS: 187 11:50:07 -359.032001 17.869156 BFGS: 188 11:50:07 -359.193289 18.207114 BFGS: 189 11:50:07 -359.353978 18.548180 BFGS: 190 11:50:08 -359.514149 18.892327 BFGS: 191 11:50:08 -359.673896 19.239525 BFGS: 192 11:50:08 -359.833317 19.589742 BFGS: 193 11:50:08 -359.992520 19.942945 BFGS: 194 11:50:08 -360.151619 20.299097 BFGS: 195 11:50:08 -360.310737 20.658159 BFGS: 196 11:50:08 -360.470005 21.020092 BFGS: 197 11:50:08 -360.629560 21.384855 BFGS: 198 11:50:08 -360.789549 21.752404 BFGS: 199 11:50:08 -360.950732 22.122696 BFGS: 200 11:50:08 -361.112672 22.497647 BFGS: 201 11:50:08 -361.275497 22.875098 BFGS: 202 11:50:08 -361.439293 23.255162 BFGS: 203 11:50:08 -361.604428 23.640631 BFGS: 204 11:50:08 -361.770707 24.028492 BFGS: 205 11:50:08 -361.938582 24.418556 BFGS: 206 11:50:08 -362.108050 24.811041 BFGS: 207 11:50:08 -362.279218 25.206038 BFGS: 208 11:50:08 -362.452245 25.603574 BFGS: 209 11:50:08 -362.627309 26.003640 BFGS: 210 11:50:08 -362.804600 26.406215 BFGS: 211 11:50:08 -362.984309 26.811276 BFGS: 212 11:50:08 -363.167303 27.218800 BFGS: 213 11:50:08 -363.352451 27.629347 BFGS: 214 11:50:09 -363.540538 28.042326 BFGS: 215 11:50:09 -363.731764 28.457747 BFGS: 216 11:50:09 -363.926316 28.875604 BFGS: 217 11:50:09 -364.127788 29.299787 BFGS: 218 11:50:09 -364.331682 29.718357 BFGS: 219 11:50:09 -364.537743 30.148469 BFGS: 220 11:50:09 -364.748535 30.580081 BFGS: 221 11:50:09 -364.964025 31.013604 BFGS: 222 11:50:09 -365.184272 31.449265 BFGS: 223 11:50:09 -365.413206 31.887202 BFGS: 224 11:50:09 -365.643809 32.332221 BFGS: 225 11:50:09 -365.880541 32.784152 BFGS: 226 11:50:09 -366.123037 33.237207 BFGS: 227 11:50:09 -366.372213 33.691048 BFGS: 228 11:50:09 -366.627875 34.146559 BFGS: 229 11:50:10 -366.890899 34.595081 BFGS: 230 11:50:10 -367.161223 35.055836 BFGS: 231 11:50:10 -367.438506 35.518895 BFGS: 232 11:50:10 -367.722714 35.984468 BFGS: 233 11:50:10 -368.013804 36.452729 BFGS: 234 11:50:10 -368.313997 36.929314 BFGS: 235 11:50:10 -368.620865 37.404162 BFGS: 236 11:50:10 -368.936791 37.880649 BFGS: 237 11:50:11 -369.261424 38.359339 BFGS: 238 11:50:11 -369.597474 38.847285 BFGS: 239 11:50:11 -369.948873 39.329133 BFGS: 240 11:50:11 -370.307877 39.814351 BFGS: 241 11:50:11 -370.674241 40.303411 BFGS: 242 11:50:11 -371.047645 40.796582 BFGS: 243 11:50:11 -371.427740 41.294129 BFGS: 244 11:50:11 -371.814771 41.795496 BFGS: 245 11:50:12 -372.212548 42.300735 BFGS: 246 11:50:12 -372.616264 42.810786 BFGS: 247 11:50:12 -373.025436 43.326356 BFGS: 248 11:50:12 -373.439494 43.847869 BFGS: 249 11:50:12 -373.857839 44.375737 BFGS: 250 11:50:12 -374.279848 44.910401 BFGS: 251 11:50:12 -374.704887 45.452336 BFGS: 252 11:50:13 -375.132825 46.002545 BFGS: 253 11:50:13 -375.564287 46.559998 BFGS: 254 11:50:13 -375.997275 47.131744 BFGS: 255 11:50:13 -376.435755 47.698216 BFGS: 256 11:50:13 -376.877827 48.283841 BFGS: 257 11:50:13 -377.321515 48.875501 BFGS: 258 11:50:14 -377.767964 49.471340 BFGS: 259 11:50:14 -378.218404 50.069333 BFGS: 260 11:50:14 -378.673899 50.668225 BFGS: 261 11:50:14 -379.135397 51.267217 BFGS: 262 11:50:14 -379.603887 51.865481 BFGS: 263 11:50:14 -380.085884 52.461870 BFGS: 264 11:50:14 -380.581112 53.051435 BFGS: 265 11:50:14 -381.087263 53.636871 BFGS: 266 11:50:14 -381.610260 54.221042 BFGS: 267 11:50:14 -382.151658 54.787431 BFGS: 268 11:50:14 -382.712124 55.337386 BFGS: 269 11:50:14 -383.296272 55.865739 BFGS: 270 11:50:14 -383.910064 56.364313 BFGS: 271 11:50:14 -384.561618 56.821885 BFGS: 272 11:50:14 -385.262416 57.222756 BFGS: 273 11:50:14 -386.029449 57.544205 BFGS: 274 11:50:15 -386.889761 57.748256 BFGS: 275 11:50:15 -387.889706 57.787335 BFGS: 276 11:50:15 -389.104730 57.572966 BFGS: 277 11:50:15 -390.687553 56.952496 BFGS: 278 11:50:15 -392.955904 55.660915 BFGS: 279 11:50:15 -396.579662 53.277348 BFGS: 280 11:50:15 -402.728134 49.276170 BFGS: 281 11:50:15 -410.253013 44.803608 BFGS: 282 11:50:15 -418.840490 40.213108 BFGS: 283 11:50:15 -428.258733 35.688318 BFGS: 284 11:50:15 -438.289034 31.371758 BFGS: 285 11:50:15 -448.837544 27.374230 BFGS: 286 11:50:16 -458.149916 24.458044 BFGS: 287 11:50:16 -465.043558 22.903518 BFGS: 288 11:50:16 -473.093018 20.849999 BFGS: 289 11:50:16 -482.327448 18.314850 BFGS: 290 11:50:16 -491.999118 15.135542 BFGS: 291 11:50:16 -500.965702 15.190540 BFGS: 292 11:50:16 -510.076415 18.158530 BFGS: 293 11:50:16 -518.385640 20.971482 BFGS: 294 11:50:17 -526.736990 23.594449 BFGS: 295 11:50:17 -534.543346 26.100283 BFGS: 296 11:50:17 -541.770104 28.318149 BFGS: 297 11:50:17 -548.689832 30.438680 BFGS: 298 11:50:17 -555.246415 32.413561 BFGS: 299 11:50:17 -561.557237 34.208207 BFGS: 300 11:50:17 -567.687392 35.914531 BFGS: 301 11:50:17 -573.692946 37.569071 BFGS: 302 11:50:17 -579.555911 39.059767 BFGS: 303 11:50:18 -585.349744 40.554157 BFGS: 304 11:50:18 -591.266837 41.329360 BFGS: 305 11:50:18 -597.316899 41.716696 BFGS: 306 11:50:18 -603.421098 42.053693 BFGS: 307 11:50:18 -609.567175 42.334055 BFGS: 308 11:50:18 -615.707348 42.502390 BFGS: 309 11:50:18 -621.805512 42.507539 BFGS: 310 11:50:18 -627.780275 42.384472 BFGS: 311 11:50:18 -633.781153 42.355580 BFGS: 312 11:50:18 -639.665961 42.223169 BFGS: 313 11:50:18 -645.384654 41.972804 BFGS: 314 11:50:18 -650.931092 41.656040 BFGS: 315 11:50:19 -656.344533 41.249388 BFGS: 316 11:50:19 -661.658622 40.808661 BFGS: 317 11:50:19 -666.873701 40.331849 BFGS: 318 11:50:19 -671.997547 39.833017 BFGS: 319 11:50:19 -677.029689 39.311360 BFGS: 320 11:50:19 -681.974509 38.733690 BFGS: 321 11:50:19 -686.843772 38.135363 BFGS: 322 11:50:19 -691.631421 37.500780 BFGS: 323 11:50:19 -696.344278 36.838145 BFGS: 324 11:50:19 -700.983800 36.146947 BFGS: 325 11:50:19 -705.556866 35.451260 BFGS: 326 11:50:20 -710.059730 34.747278 BFGS: 327 11:50:20 -714.484942 33.962115 BFGS: 328 11:50:20 -718.876992 33.191581 BFGS: 329 11:50:20 -723.200751 32.353934 BFGS: 330 11:50:20 -727.487593 31.493642 BFGS: 331 11:50:21 -731.732389 30.639487 BFGS: 332 11:50:21 -735.921650 29.719590 BFGS: 333 11:50:21 -740.080641 28.775156 BFGS: 334 11:50:21 -744.205077 27.803255 BFGS: 335 11:50:21 -748.296238 26.803015 BFGS: 336 11:50:21 -752.356509 27.435320 BFGS: 337 11:50:21 -756.388473 28.933301 BFGS: 338 11:50:21 -760.394698 30.453472 BFGS: 339 11:50:21 -764.377689 31.994936 BFGS: 340 11:50:21 -768.340761 33.560799 BFGS: 341 11:50:21 -772.279520 35.137640 BFGS: 342 11:50:22 -776.191462 36.742791 BFGS: 343 11:50:22 -780.099090 38.363020 BFGS: 344 11:50:22 -783.999989 40.000026 BFGS: 345 11:50:22 -787.879747 41.648023 BFGS: 346 11:50:22 -791.750473 43.318714 BFGS: 347 11:50:22 -795.623387 44.998511 BFGS: 348 11:50:22 -799.496781 46.688246 BFGS: 349 11:50:23 -803.370378 48.386954 BFGS: 350 11:50:23 -807.244819 50.093370 BFGS: 351 11:50:23 -811.130473 51.811980 BFGS: 352 11:50:23 -814.969118 53.544198 BFGS: 353 11:50:23 -818.837751 55.285060 BFGS: 354 11:50:24 -822.685510 57.021814 BFGS: 355 11:50:24 -826.561704 58.755911 BFGS: 356 11:50:24 -830.444740 60.488877 BFGS: 357 11:50:24 -834.336111 62.217920 BFGS: 358 11:50:25 -838.247531 63.936900 BFGS: 359 11:50:25 -842.176840 65.648348 BFGS: 360 11:50:25 -846.117712 67.343618 BFGS: 361 11:50:25 -850.074235 69.022093 BFGS: 362 11:50:26 -854.049508 70.687801 BFGS: 363 11:50:26 -858.028697 72.327498 BFGS: 364 11:50:26 -862.019702 73.944898 BFGS: 365 11:50:27 -866.024997 75.533291 BFGS: 366 11:50:27 -870.043744 77.090212 BFGS: 367 11:50:27 -874.068075 78.614662 BFGS: 368 11:50:28 -878.103221 80.098675 BFGS: 369 11:50:28 -882.149849 81.539313 BFGS: 370 11:50:28 -886.197011 82.932309 BFGS: 371 11:50:28 -890.256913 84.279314 BFGS: 372 11:50:29 -894.302643 85.568552 BFGS: 373 11:50:29 -898.349802 86.799491 BFGS: 374 11:50:29 -902.394753 87.956904 BFGS: 375 11:50:30 -906.429634 89.048501 BFGS: 376 11:50:30 -910.445576 90.057751 BFGS: 377 11:50:30 -914.449577 90.995630 BFGS: 378 11:50:30 -918.424814 91.834051 BFGS: 379 11:50:31 -922.373661 92.586076 BFGS: 380 11:50:31 -926.287584 93.230832 BFGS: 381 11:50:31 -930.157722 93.772559 BFGS: 382 11:50:32 -933.978566 94.178188 BFGS: 383 11:50:32 -937.740376 94.475736 BFGS: 384 11:50:32 -941.435049 94.632230 BFGS: 385 11:50:32 -945.056299 94.653087 BFGS: 386 11:50:33 -948.596823 94.511050 BFGS: 387 11:50:33 -952.045060 94.224066 BFGS: 388 11:50:33 -955.408190 93.750425 BFGS: 389 11:50:33 -958.666724 94.511509 BFGS: 390 11:50:34 -961.822008 96.087284 BFGS: 391 11:50:34 -964.894853 99.386160 BFGS: 392 11:50:34 -967.905249 103.904000 BFGS: 393 11:50:34 -970.908345 108.525588 BFGS: 394 11:50:35 -973.995072 113.206858 BFGS: 395 11:50:35 -977.330689 117.953029 BFGS: 396 11:50:35 -981.191408 122.668191 BFGS: 397 11:50:35 -986.038836 127.114774 BFGS: 398 11:50:36 -992.474628 131.298661 BFGS: 399 11:50:36 -1001.657997 134.775912 BFGS: 400 11:50:36 -1015.509309 137.079263 BFGS: 401 11:50:37 -1039.209937 136.603250 BFGS: 402 11:50:37 -1091.431711 126.772519 BFGS: 403 11:50:37 -1134.576621 107.088881 BFGS: 404 11:50:37 -1156.788524 93.928938 BFGS: 405 11:50:38 -1175.085114 82.067914 BFGS: 406 11:50:38 -1191.476770 70.945121 BFGS: 407 11:50:38 -1206.821045 60.259111 BFGS: 408 11:50:38 -1221.822872 49.775012 BFGS: 409 11:50:39 -1237.116713 42.800389 BFGS: 410 11:50:39 -1253.064208 37.734658 BFGS: 411 11:50:39 -1267.205341 33.089220 BFGS: 412 11:50:39 -1278.148571 28.920348 BFGS: 413 11:50:40 -1285.073587 24.987248 BFGS: 414 11:50:40 -1287.632516 21.966298 BFGS: 415 11:50:40 -1288.643316 21.006661 BFGS: 416 11:50:41 -1289.111255 20.286087 BFGS: 417 11:50:41 -1289.319371 19.944445 BFGS: 418 11:50:41 -1289.760536 18.955972 BFGS: 419 11:50:41 -1289.962184 18.533982 BFGS: 420 11:50:41 -1290.129938 18.304474 BFGS: 421 11:50:42 -1290.178866 18.389032 BFGS: 422 11:50:42 -1290.226303 18.533240 BFGS: 423 11:50:42 -1290.327086 18.766658 BFGS: 424 11:50:42 -1290.593152 19.190481 BFGS: 425 11:50:42 -1291.290483 19.962480 BFGS: 426 11:50:42 -1293.172372 21.483998 BFGS: 427 11:50:42 -1298.474649 24.851758 BFGS: 428 11:50:42 -1313.538517 32.669061 BFGS: 429 11:50:43 -1328.255022 38.709295 BFGS: 430 11:50:43 -1342.941685 44.941508 BFGS: 431 11:50:43 -1357.155383 50.606939 BFGS: 432 11:50:43 -1370.815433 55.151774 BFGS: 433 11:50:44 -1383.462637 57.777839 BFGS: 434 11:50:44 -1395.079670 57.502292 BFGS: 435 11:50:44 -1405.305598 54.005740 BFGS: 436 11:50:44 -1412.710152 56.831879 BFGS: 437 11:50:45 -1418.170962 58.870192 BFGS: 438 11:50:45 -1422.606611 60.190772 BFGS: 439 11:50:45 -1426.049626 61.109956 BFGS: 440 11:50:46 -1428.508512 61.010709 BFGS: 441 11:50:46 -1429.812444 59.949478 BFGS: 442 11:50:46 -1430.179558 59.045980 BFGS: 443 11:50:47 -1430.289208 58.352201 BFGS: 444 11:50:47 -1430.321355 58.159929 BFGS: 445 11:50:47 -1430.428605 57.559563 BFGS: 446 11:50:47 -1430.557578 57.102877 BFGS: 447 11:50:48 -1431.052673 55.982583 BFGS: 448 11:50:48 -1432.196617 54.236060 BFGS: 449 11:50:48 -1435.276433 51.297662 BFGS: 450 11:50:48 -1442.908148 50.475880 BFGS: 451 11:50:49 -1462.019425 48.211375 BFGS: 452 11:50:49 -1482.702937 46.154636 BFGS: 453 11:50:49 -1496.184947 44.886753 BFGS: 454 11:50:49 -1511.231459 43.172772 BFGS: 455 11:50:50 -1523.924805 41.496985 BFGS: 456 11:50:50 -1538.698585 39.029036 BFGS: 457 11:50:50 -1551.224125 36.402480 BFGS: 458 11:50:50 -1564.063525 33.029160 BFGS: 459 11:50:51 -1574.847304 29.423930 BFGS: 460 11:50:51 -1584.423708 25.737282 BFGS: 461 11:50:51 -1592.101175 21.252375 BFGS: 462 11:50:52 -1598.170290 16.231984 BFGS: 463 11:50:52 -1602.348088 10.535237 BFGS: 464 11:50:52 -1604.618186 4.218140 BFGS: 465 11:50:52 -1605.006160 0.563925 BFGS: 466 11:50:53 -1605.010894 0.175011 BFGS: 467 11:50:53 -1605.011288 0.080475 BFGS: 468 11:50:54 -1605.011452 0.025988 BFGS: 469 11:50:54 -1605.011467 0.009143 BFGS: 470 11:50:55 -1605.011470 0.000898 BFGS: 471 11:50:55 -1605.011470 0.000158 BFGS: 472 11:50:55 -1605.011470 0.000008 BFGS: 473 11:50:56 -1605.011470 0.000001 BFGS: 474 11:50:56 -1605.011470 0.000000 BFGS: 475 11:50:56 -1605.011470 0.000000 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