element(s): ['N', 'O'] AFLOW prototype label: AB2_cI36_199_b_c Parameter names: ['a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.0534', '0.34734597', '0.39674742', '0.81678195', '0.90023643'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'O'] representative atom coordinates = [[0.34734597 0. 0.25 ] [0.89674742 0.31678195 0.40023643]] spacegroup = 199 cell = [[9.0534, 0, 0], [0, 9.0534, 0], [0, 0, 9.0534]] ========================================= Step Time Energy fmax BFGS: 0 17:21:12 18.511537 158.1238 BFGS: 1 17:21:12 -136.781417 51.0868 BFGS: 2 17:21:12 -162.818959 28.4935 BFGS: 3 17:21:12 -174.287174 17.7632 BFGS: 4 17:21:12 -180.771274 9.0487 BFGS: 5 17:21:12 -183.540548 1.0587 BFGS: 6 17:21:12 -183.801754 2.5790 BFGS: 7 17:21:12 -183.917904 2.8567 BFGS: 8 17:21:12 -184.303313 3.4372 BFGS: 9 17:21:12 -184.691859 3.9519 BFGS: 10 17:21:12 -185.088521 4.4478 BFGS: 11 17:21:12 -185.473025 4.9851 BFGS: 12 17:21:12 -185.840579 5.5628 BFGS: 13 17:21:12 -186.187956 6.1732 BFGS: 14 17:21:12 -186.516856 6.8053 BFGS: 15 17:21:13 -186.836545 7.6155 BFGS: 16 17:21:13 -187.164920 8.4360 BFGS: 17 17:21:13 -187.513108 9.2733 BFGS: 18 17:21:13 -187.909117 10.0905 BFGS: 19 17:21:13 -188.364500 10.8926 BFGS: 20 17:21:13 -188.879042 11.6898 BFGS: 21 17:21:13 -189.434168 12.4949 BFGS: 22 17:21:13 -190.607397 13.2110 BFGS: 23 17:21:13 -193.452546 13.8695 BFGS: 24 17:21:13 -197.829423 14.6646 BFGS: 25 17:21:13 -203.358020 15.7227 BFGS: 26 17:21:13 -210.153059 17.2330 BFGS: 27 17:21:13 -217.711788 18.5558 BFGS: 28 17:21:13 -223.683430 20.1109 BFGS: 29 17:21:13 -221.203025 21.2946 BFGS: 30 17:21:13 -225.125481 20.2422 BFGS: 31 17:21:13 -225.842921 20.0989 BFGS: 32 17:21:13 -228.054540 19.3165 BFGS: 33 17:21:13 -230.171624 18.2225 BFGS: 34 17:21:13 -232.219428 16.8247 BFGS: 35 17:21:13 -234.179483 15.1180 BFGS: 36 17:21:13 -235.995082 13.0976 BFGS: 37 17:21:13 -237.594420 10.7678 BFGS: 38 17:21:13 -238.910102 8.1505 BFGS: 39 17:21:13 -239.891536 5.2968 BFGS: 40 17:21:13 -240.515504 2.3154 BFGS: 41 17:21:13 -240.800360 0.9349 BFGS: 42 17:21:13 -240.861142 1.6793 BFGS: 43 17:21:13 -240.911340 2.0507 BFGS: 44 17:21:13 -241.004618 2.2346 BFGS: 45 17:21:13 -241.096805 2.2286 BFGS: 46 17:21:13 -241.191832 2.1626 BFGS: 47 17:21:13 -241.290627 2.0783 BFGS: 48 17:21:13 -241.393245 2.0314 BFGS: 49 17:21:13 -241.499474 2.2186 BFGS: 50 17:21:13 -241.609027 2.3850 BFGS: 51 17:21:13 -241.721613 2.5348 BFGS: 52 17:21:13 -241.836963 2.6716 BFGS: 53 17:21:13 -241.954831 2.7979 BFGS: 54 17:21:13 -242.074996 2.9161 BFGS: 55 17:21:13 -242.197264 3.0277 BFGS: 56 17:21:13 -242.321459 3.1341 BFGS: 57 17:21:13 -242.447421 3.2365 BFGS: 58 17:21:13 -242.575005 3.3358 BFGS: 59 17:21:14 -242.704077 3.4329 BFGS: 60 17:21:14 -242.834511 3.5283 BFGS: 61 17:21:14 -242.966188 3.6228 BFGS: 62 17:21:14 -243.098995 3.7168 BFGS: 63 17:21:14 -243.232821 3.8107 BFGS: 64 17:21:14 -243.367561 3.9050 BFGS: 65 17:21:14 -243.503112 3.9998 BFGS: 66 17:21:14 -243.639373 4.0955 BFGS: 67 17:21:14 -243.776248 4.1923 BFGS: 68 17:21:14 -243.913647 4.2903 BFGS: 69 17:21:14 -244.051483 4.3897 BFGS: 70 17:21:14 -244.189677 4.4905 BFGS: 71 17:21:14 -244.328156 4.5927 BFGS: 72 17:21:14 -244.466853 4.6963 BFGS: 73 17:21:14 -244.605705 4.8012 BFGS: 74 17:21:14 -244.744650 4.9075 BFGS: 75 17:21:14 -244.883586 5.0150 BFGS: 76 17:21:14 -245.022535 5.1237 BFGS: 77 17:21:14 -245.161512 5.2333 BFGS: 78 17:21:14 -245.300525 5.3437 BFGS: 79 17:21:14 -245.439589 5.4548 BFGS: 80 17:21:14 -245.578721 5.5664 BFGS: 81 17:21:14 -245.717948 5.6784 BFGS: 82 17:21:14 -245.857304 5.7905 BFGS: 83 17:21:14 -245.996833 5.9026 BFGS: 84 17:21:14 -246.136590 6.0146 BFGS: 85 17:21:14 -246.276638 6.1262 BFGS: 86 17:21:14 -246.417054 6.2374 BFGS: 87 17:21:14 -246.557923 6.3479 BFGS: 88 17:21:14 -246.699341 6.4577 BFGS: 89 17:21:14 -246.841418 6.5666 BFGS: 90 17:21:14 -246.984269 6.6744 BFGS: 91 17:21:14 -247.128024 6.7810 BFGS: 92 17:21:14 -247.272818 6.8863 BFGS: 93 17:21:14 -247.420019 6.9893 BFGS: 94 17:21:14 -247.571321 7.0986 BFGS: 95 17:21:14 -247.727558 7.2032 BFGS: 96 17:21:14 -247.884366 7.3043 BFGS: 97 17:21:14 -248.042381 7.4026 BFGS: 98 17:21:14 -248.203326 7.4984 BFGS: 99 17:21:15 -248.369232 7.5950 BFGS: 100 17:21:15 -248.536664 7.6880 BFGS: 101 17:21:15 -248.706173 7.7779 BFGS: 102 17:21:15 -248.878394 7.8677 BFGS: 103 17:21:15 -249.054924 7.9529 BFGS: 104 17:21:15 -249.234366 8.0351 BFGS: 105 17:21:15 -249.417068 8.1144 BFGS: 106 17:21:15 -249.603331 8.1909 BFGS: 107 17:21:15 -249.793440 8.2644 BFGS: 108 17:21:15 -249.987667 8.3351 BFGS: 109 17:21:15 -250.186283 8.4027 BFGS: 110 17:21:15 -250.390033 8.4674 BFGS: 111 17:21:15 -250.600039 8.5299 BFGS: 112 17:21:15 -250.817998 8.5904 BFGS: 113 17:21:15 -251.041161 8.6468 BFGS: 114 17:21:15 -251.269939 8.6994 BFGS: 115 17:21:15 -251.504712 8.7482 BFGS: 116 17:21:15 -251.745843 8.7934 BFGS: 117 17:21:15 -251.993686 8.8347 BFGS: 118 17:21:15 -252.248594 8.8724 BFGS: 119 17:21:15 -252.510922 8.9063 BFGS: 120 17:21:15 -252.781033 8.9363 BFGS: 121 17:21:15 -253.059292 8.9625 BFGS: 122 17:21:15 -253.346077 8.9848 BFGS: 123 17:21:15 -253.642081 9.0095 BFGS: 124 17:21:15 -253.948228 9.0250 BFGS: 125 17:21:15 -254.263995 9.0362 BFGS: 126 17:21:15 -254.589824 9.0430 BFGS: 127 17:21:15 -254.926156 9.0454 BFGS: 128 17:21:15 -255.273437 9.0435 BFGS: 129 17:21:15 -255.632120 9.0373 BFGS: 130 17:21:15 -256.002667 9.0268 BFGS: 131 17:21:15 -256.385548 9.0119 BFGS: 132 17:21:15 -256.781244 8.9926 BFGS: 133 17:21:15 -257.191639 8.9688 BFGS: 134 17:21:15 -257.616721 8.9410 BFGS: 135 17:21:15 -258.056201 8.9150 BFGS: 136 17:21:16 -258.511786 8.8780 BFGS: 137 17:21:16 -258.983483 8.8316 BFGS: 138 17:21:16 -259.472044 8.7847 BFGS: 139 17:21:16 -259.977316 8.7333 BFGS: 140 17:21:16 -260.499912 8.6774 BFGS: 141 17:21:16 -261.040473 8.6169 BFGS: 142 17:21:16 -261.599661 8.5518 BFGS: 143 17:21:16 -262.178173 8.4820 BFGS: 144 17:21:16 -262.776732 8.4074 BFGS: 145 17:21:16 -263.396097 8.3281 BFGS: 146 17:21:16 -264.037065 8.2440 BFGS: 147 17:21:16 -264.700471 8.1551 BFGS: 148 17:21:16 -265.387195 8.0612 BFGS: 149 17:21:16 -266.098166 7.9625 BFGS: 150 17:21:16 -266.834367 7.8589 BFGS: 151 17:21:16 -267.596836 7.7503 BFGS: 152 17:21:16 -268.386676 7.7596 BFGS: 153 17:21:16 -269.205812 7.8494 BFGS: 154 17:21:16 -270.055046 7.9322 BFGS: 155 17:21:16 -270.935388 8.0159 BFGS: 156 17:21:16 -271.848261 8.1004 BFGS: 157 17:21:16 -272.795186 8.1861 BFGS: 158 17:21:16 -273.777792 8.2728 BFGS: 159 17:21:16 -274.798491 8.3649 BFGS: 160 17:21:16 -275.858920 8.4543 BFGS: 161 17:21:16 -276.961763 8.5535 BFGS: 162 17:21:16 -278.108655 8.6457 BFGS: 163 17:21:16 -279.301527 8.7478 BFGS: 164 17:21:16 -280.544461 8.8518 BFGS: 165 17:21:16 -281.839703 8.9489 BFGS: 166 17:21:16 -283.188974 9.0478 BFGS: 167 17:21:17 -284.595385 9.1485 BFGS: 168 17:21:17 -286.062268 9.2511 BFGS: 169 17:21:17 -287.593182 9.3557 BFGS: 170 17:21:17 -289.191918 9.4623 BFGS: 171 17:21:17 -290.862490 9.5709 BFGS: 172 17:21:17 -292.609126 9.6816 BFGS: 173 17:21:17 -294.436244 9.7943 BFGS: 174 17:21:17 -296.348409 9.9089 BFGS: 175 17:21:17 -298.350280 10.0254 BFGS: 176 17:21:17 -300.446520 10.1434 BFGS: 177 17:21:17 -302.641688 10.2629 BFGS: 178 17:21:17 -304.940081 10.3832 BFGS: 179 17:21:17 -307.345545 10.5040 BFGS: 180 17:21:17 -309.861683 10.6333 BFGS: 181 17:21:17 -312.490591 10.7526 BFGS: 182 17:21:17 -315.232666 10.8696 BFGS: 183 17:21:17 -318.086924 10.9827 BFGS: 184 17:21:17 -321.051597 11.1023 BFGS: 185 17:21:17 -324.118320 11.2024 BFGS: 186 17:21:17 -327.278819 11.2918 BFGS: 187 17:21:17 -330.520185 11.3676 BFGS: 188 17:21:17 -333.825369 11.4261 BFGS: 189 17:21:17 -337.172880 11.4634 BFGS: 190 17:21:17 -340.536661 11.4752 BFGS: 191 17:21:17 -343.887421 11.4692 BFGS: 192 17:21:17 -347.199010 11.4340 BFGS: 193 17:21:17 -350.443851 11.3545 BFGS: 194 17:21:18 -353.592363 11.2179 BFGS: 195 17:21:18 -356.612505 11.0303 BFGS: 196 17:21:18 -359.466928 10.7845 BFGS: 197 17:21:18 -362.112591 10.4851 BFGS: 198 17:21:18 -364.498427 10.1136 BFGS: 199 17:21:18 -366.571905 9.6603 BFGS: 200 17:21:18 -368.279746 9.1225 BFGS: 201 17:21:18 -369.598304 8.5299 BFGS: 202 17:21:18 -370.575248 7.9350 BFGS: 203 17:21:18 -371.367759 7.4246 BFGS: 204 17:21:18 -372.167940 8.8582 BFGS: 205 17:21:18 -373.059878 10.2585 BFGS: 206 17:21:18 -374.043516 11.4150 BFGS: 207 17:21:18 -375.095920 12.4117 BFGS: 208 17:21:18 -376.188818 13.3170 BFGS: 209 17:21:18 -378.700810 10.5096 BFGS: 210 17:21:18 -380.264471 10.5637 BFGS: 211 17:21:18 -381.819091 10.6597 BFGS: 212 17:21:18 -383.376174 10.6493 BFGS: 213 17:21:18 -384.938341 10.8639 BFGS: 214 17:21:18 -386.449018 11.3619 BFGS: 215 17:21:18 -388.046729 11.4727 BFGS: 216 17:21:18 -389.608055 11.7320 BFGS: 217 17:21:18 -391.184636 11.9527 BFGS: 218 17:21:18 -392.751335 12.2048 BFGS: 219 17:21:19 -394.260073 12.5502 BFGS: 220 17:21:19 -396.171752 11.7857 BFGS: 221 17:21:19 -397.808167 11.7981 BFGS: 222 17:21:19 -399.446864 11.8245 BFGS: 223 17:21:19 -401.094342 11.8865 BFGS: 224 17:21:19 -402.756061 11.9575 BFGS: 225 17:21:19 -404.435222 12.0359 BFGS: 226 17:21:19 -406.132349 12.1299 BFGS: 227 17:21:19 -407.849267 12.2513 BFGS: 228 17:21:19 -409.587945 12.3714 BFGS: 229 17:21:19 -411.348278 12.5027 BFGS: 230 17:21:19 -413.131605 12.6568 BFGS: 231 17:21:19 -414.938232 12.8058 BFGS: 232 17:21:19 -416.767705 12.9617 BFGS: 233 17:21:19 -418.620351 13.1236 BFGS: 234 17:21:19 -420.496543 13.2903 BFGS: 235 17:21:19 -422.396731 13.4610 BFGS: 236 17:21:19 -424.321444 13.6350 BFGS: 237 17:21:19 -426.271301 13.8115 BFGS: 238 17:21:19 -428.247001 13.9901 BFGS: 239 17:21:19 -430.250123 14.1889 BFGS: 240 17:21:19 -432.282602 14.3709 BFGS: 241 17:21:20 -434.343489 14.5539 BFGS: 242 17:21:20 -436.433731 14.7377 BFGS: 243 17:21:20 -438.554955 14.9358 BFGS: 244 17:21:20 -440.711129 15.1305 BFGS: 245 17:21:20 -442.899794 15.3158 BFGS: 246 17:21:20 -445.123204 15.5155 BFGS: 247 17:21:20 -447.385218 15.7152 BFGS: 248 17:21:20 -449.683866 15.9017 BFGS: 249 17:21:20 -452.021768 16.1042 BFGS: 250 17:21:20 -454.398579 16.2924 BFGS: 251 17:21:20 -456.814407 16.4817 BFGS: 252 17:21:20 -459.270331 16.6723 BFGS: 253 17:21:20 -461.769303 16.8781 BFGS: 254 17:21:20 -464.311592 17.0718 BFGS: 255 17:21:20 -466.897238 17.2670 BFGS: 256 17:21:20 -469.527287 17.4639 BFGS: 257 17:21:20 -472.203969 17.6764 BFGS: 258 17:21:20 -474.928336 17.8777 BFGS: 259 17:21:20 -477.700870 18.0909 BFGS: 260 17:21:20 -480.523517 18.2959 BFGS: 261 17:21:21 -483.395718 18.5030 BFGS: 262 17:21:21 -486.318438 18.7122 BFGS: 263 17:21:21 -489.293275 18.9379 BFGS: 264 17:21:21 -492.322598 19.1526 BFGS: 265 17:21:21 -495.405297 19.3697 BFGS: 266 17:21:21 -498.542264 19.5892 BFGS: 267 17:21:21 -501.734367 19.8113 BFGS: 268 17:21:21 -504.982453 20.0359 BFGS: 269 17:21:21 -508.287344 20.2632 BFGS: 270 17:21:21 -511.650560 20.5326 BFGS: 271 17:21:21 -515.077925 20.7655 BFGS: 272 17:21:21 -518.564500 21.0012 BFGS: 273 17:21:21 -522.110998 21.2397 BFGS: 274 17:21:21 -525.718102 21.4810 BFGS: 275 17:21:21 -529.386458 21.7251 BFGS: 276 17:21:21 -533.118544 21.9826 BFGS: 277 17:21:21 -536.913909 22.2430 BFGS: 278 17:21:21 -540.776901 22.5100 BFGS: 279 17:21:22 -544.703984 22.7654 BFGS: 280 17:21:22 -548.695094 23.0234 BFGS: 281 17:21:22 -552.753620 23.3150 BFGS: 282 17:21:22 -556.879609 23.5779 BFGS: 283 17:21:22 -561.070686 23.8432 BFGS: 284 17:21:22 -565.327071 24.1106 BFGS: 285 17:21:22 -569.648915 24.3802 BFGS: 286 17:21:22 -574.036298 24.6516 BFGS: 287 17:21:22 -578.489222 24.9247 BFGS: 288 17:21:22 -583.008814 25.2208 BFGS: 289 17:21:22 -587.595927 25.5257 BFGS: 290 17:21:22 -592.253570 25.8034 BFGS: 291 17:21:22 -596.976005 26.0817 BFGS: 292 17:21:22 -601.762729 26.3603 BFGS: 293 17:21:22 -606.613113 26.6389 BFGS: 294 17:21:22 -611.527660 26.9322 BFGS: 295 17:21:22 -616.505320 27.2101 BFGS: 296 17:21:23 -621.544843 27.4921 BFGS: 297 17:21:23 -626.644177 27.7671 BFGS: 298 17:21:23 -631.801721 28.0397 BFGS: 299 17:21:23 -637.017682 28.3245 BFGS: 300 17:21:23 -642.289043 28.5910 BFGS: 301 17:21:23 -647.613671 28.8683 BFGS: 302 17:21:23 -652.989731 29.1247 BFGS: 303 17:21:23 -658.416387 29.4352 BFGS: 304 17:21:23 -663.893290 29.6947 BFGS: 305 17:21:23 -669.411567 29.9302 BFGS: 306 17:21:23 -674.964756 30.1561 BFGS: 307 17:21:23 -680.547534 30.3707 BFGS: 308 17:21:23 -686.153576 30.5724 BFGS: 309 17:21:23 -691.773338 30.7580 BFGS: 310 17:21:23 -697.399578 30.9253 BFGS: 311 17:21:23 -703.024782 31.0876 BFGS: 312 17:21:24 -708.637987 31.2097 BFGS: 313 17:21:24 -714.225602 31.3046 BFGS: 314 17:21:24 -719.772871 31.3839 BFGS: 315 17:21:24 -725.262622 31.4615 BFGS: 316 17:21:24 -730.677090 31.4498 BFGS: 317 17:21:24 -735.981405 31.4058 BFGS: 318 17:21:24 -741.142745 31.3058 BFGS: 319 17:21:24 -746.117977 31.1262 BFGS: 320 17:21:24 -750.861383 30.8771 BFGS: 321 17:21:24 -755.325428 30.5765 BFGS: 322 17:21:24 -759.464460 30.1879 BFGS: 323 17:21:24 -763.242962 29.7348 BFGS: 324 17:21:24 -766.659848 29.2174 BFGS: 325 17:21:24 -769.763944 28.7217 BFGS: 326 17:21:25 -772.652037 28.2291 BFGS: 327 17:21:25 -775.442273 27.8347 BFGS: 328 17:21:25 -778.225834 27.5401 BFGS: 329 17:21:25 -781.061261 27.3396 BFGS: 330 17:21:25 -783.976332 27.2470 BFGS: 331 17:21:25 -786.956354 27.1997 BFGS: 332 17:21:26 -789.975227 27.1817 BFGS: 333 17:21:26 -792.992205 27.1916 BFGS: 334 17:21:26 -795.943794 27.1292 BFGS: 335 17:21:27 -798.790263 26.9932 BFGS: 336 17:21:27 -801.500832 26.8111 BFGS: 337 17:21:27 -804.027470 26.4978 BFGS: 338 17:21:28 -806.362842 26.0847 BFGS: 339 17:21:28 -808.495109 25.5513 BFGS: 340 17:21:28 -810.424754 24.9341 BFGS: 341 17:21:28 -812.146332 24.2348 BFGS: 342 17:21:29 -813.675191 23.4912 BFGS: 343 17:21:29 -815.020578 22.9831 BFGS: 344 17:21:30 -816.237039 26.9713 BFGS: 345 17:21:30 -817.421090 31.3121 BFGS: 346 17:21:31 -818.733778 35.7938 BFGS: 347 17:21:31 -820.356518 40.1551 BFGS: 348 17:21:31 -822.368209 44.1975 BFGS: 349 17:21:32 -824.686755 47.9219 BFGS: 350 17:21:32 -828.126931 50.6771 BFGS: 351 17:21:32 -833.856452 51.6163 BFGS: 352 17:21:32 -842.396008 50.4290 BFGS: 353 17:21:32 -853.572077 47.5077 BFGS: 354 17:21:33 -866.731747 43.6224 BFGS: 355 17:21:33 -881.105227 39.5124 BFGS: 356 17:21:34 -896.086231 36.9651 BFGS: 357 17:21:34 -911.298208 39.7014 BFGS: 358 17:21:35 -926.563028 42.2364 BFGS: 359 17:21:35 -941.809795 44.4888 BFGS: 360 17:21:35 -957.035200 46.5196 BFGS: 361 17:21:35 -972.254492 48.4175 BFGS: 362 17:21:35 -987.463259 50.1063 BFGS: 363 17:21:36 -1002.682744 51.6478 BFGS: 364 17:21:36 -1017.903402 53.0259 BFGS: 365 17:21:36 -1033.108053 54.2600 BFGS: 366 17:21:36 -1048.271539 55.3484 BFGS: 367 17:21:36 -1063.359778 56.2856 BFGS: 368 17:21:36 -1078.334432 57.0894 BFGS: 369 17:21:36 -1093.149278 57.6996 BFGS: 370 17:21:36 -1107.736827 58.1442 BFGS: 371 17:21:36 -1122.016964 58.3686 BFGS: 372 17:21:37 -1136.014233 58.4176 BFGS: 373 17:21:37 -1149.725000 58.2556 BFGS: 374 17:21:37 -1163.138637 57.9118 BFGS: 375 17:21:37 -1176.208718 57.3652 BFGS: 376 17:21:37 -1188.885321 56.6038 BFGS: 377 17:21:38 -1201.083957 55.5859 BFGS: 378 17:21:38 -1212.740568 54.3278 BFGS: 379 17:21:38 -1223.744399 52.7398 BFGS: 380 17:21:38 -1233.994646 50.8584 BFGS: 381 17:21:38 -1243.359424 48.6386 BFGS: 382 17:21:38 -1251.699564 46.0292 BFGS: 383 17:21:38 -1258.871842 42.9664 BFGS: 384 17:21:38 -1264.731723 39.4460 BFGS: 385 17:21:38 -1269.142921 35.4312 BFGS: 386 17:21:39 -1272.096288 36.0587 BFGS: 387 17:21:39 -1273.725572 38.7177 BFGS: 388 17:21:39 -1275.153508 39.7074 BFGS: 389 17:21:39 -1276.357780 39.0487 BFGS: 390 17:21:39 -1276.897434 37.8664 BFGS: 391 17:21:39 -1277.145111 36.8852 BFGS: 392 17:21:39 -1277.249429 36.2254 BFGS: 393 17:21:39 -1277.291607 35.8170 BFGS: 394 17:21:40 -1277.308330 35.5706 BFGS: 395 17:21:40 -1277.314867 35.4283 BFGS: 396 17:21:40 -1277.317405 35.3418 BFGS: 397 17:21:40 -1277.318377 35.2970 BFGS: 398 17:21:40 -1277.318739 35.2630 BFGS: 399 17:21:40 -1277.318843 35.2556 BFGS: 400 17:21:40 -1277.319166 35.2339 BFGS: 401 17:21:40 -1277.319540 35.2199 BFGS: 402 17:21:40 -1277.321001 35.1863 BFGS: 403 17:21:41 -1277.324345 35.1400 BFGS: 404 17:21:41 -1277.333567 35.0705 BFGS: 405 17:21:41 -1277.357189 35.3814 BFGS: 406 17:21:41 -1277.419308 35.8798 BFGS: 407 17:21:41 -1277.580623 36.6612 BFGS: 408 17:21:41 -1277.999730 37.8691 BFGS: 409 17:21:42 -1279.080695 39.6743 BFGS: 410 17:21:42 -1281.847115 42.2015 BFGS: 411 17:21:42 -1288.862762 45.4115 BFGS: 412 17:21:42 -1302.334656 47.7438 BFGS: 413 17:21:42 -1313.591697 48.3241 BFGS: 414 17:21:43 -1324.470017 48.3238 BFGS: 415 17:21:43 -1335.348828 48.1021 BFGS: 416 17:21:43 -1346.664607 47.7455 BFGS: 417 17:21:44 -1358.719118 47.4133 BFGS: 418 17:21:44 -1371.555574 47.0467 BFGS: 419 17:21:44 -1385.119343 46.5830 BFGS: 420 17:21:44 -1399.338845 46.0821 BFGS: 421 17:21:44 -1414.089019 45.2717 BFGS: 422 17:21:45 -1429.169930 44.0950 BFGS: 423 17:21:45 -1443.991972 42.3348 BFGS: 424 17:21:45 -1458.008876 39.7208 BFGS: 425 17:21:46 -1470.204680 35.7997 BFGS: 426 17:21:46 -1478.878258 29.8409 BFGS: 427 17:21:46 -1482.618629 26.0903 BFGS: 428 17:21:46 -1486.970420 26.9512 BFGS: 429 17:21:47 -1493.870505 28.7189 BFGS: 430 17:21:47 -1495.528775 26.9270 BFGS: 431 17:21:47 -1498.013349 22.0121 BFGS: 432 17:21:47 -1499.541111 16.9113 BFGS: 433 17:21:47 -1500.244845 11.8181 BFGS: 434 17:21:48 -1500.276027 12.2632 BFGS: 435 17:21:48 -1500.285187 12.5698 BFGS: 436 17:21:48 -1500.288685 12.7864 BFGS: 437 17:21:48 -1500.289990 12.8891 BFGS: 438 17:21:48 -1500.290456 12.9933 BFGS: 439 17:21:48 -1500.290476 12.9959 BFGS: 440 17:21:49 -1500.291498 13.0825 BFGS: 441 17:21:49 -1500.293311 13.1719 BFGS: 442 17:21:49 -1500.298935 13.3426 BFGS: 443 17:21:49 -1500.312762 13.5977 BFGS: 444 17:21:50 -1500.349757 14.0151 BFGS: 445 17:21:50 -1500.445405 14.6797 BFGS: 446 17:21:50 -1500.694949 15.6969 BFGS: 447 17:21:50 -1501.338604 17.3027 BFGS: 448 17:21:51 -1502.982474 19.7764 BFGS: 449 17:21:51 -1507.049860 23.1846 BFGS: 450 17:21:51 -1513.292657 26.2685 BFGS: 451 17:21:51 -1521.091185 28.3849 BFGS: 452 17:21:51 -1530.250963 29.7583 BFGS: 453 17:21:52 -1540.438070 30.0858 BFGS: 454 17:21:52 -1550.929770 28.6243 BFGS: 455 17:21:52 -1561.297775 23.9291 BFGS: 456 17:21:52 -1567.783016 18.2518 BFGS: 457 17:21:52 -1572.307012 12.5880 BFGS: 458 17:21:53 -1575.012452 6.3702 BFGS: 459 17:21:53 -1575.913114 0.5739 BFGS: 460 17:21:53 -1575.919933 0.0244 BFGS: 461 17:21:53 -1575.919960 0.0158 BFGS: 462 17:21:54 -1575.919968 0.0032 BFGS: 463 17:21:54 -1575.919968 0.0005 BFGS: 464 17:21:54 -1575.919968 0.0001 BFGS: 465 17:21:54 -1575.919968 0.0000 BFGS: 466 17:21:54 -1575.919968 0.0000 BFGS: 467 17:21:55 -1575.919968 0.0000 BFGS: 468 17:21:55 -1575.919968 0.0000 Minimization converged after 468 steps. Maximum force component: 1.3215496156759429e-08 eV/Angstrom Maximum stress component: 1.4444508802258543e-09 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 = [[0.21702912 0. 0.25 ] [0.28297088 0. 0.75 ] [0.78297088 0.5 0.25 ] [0.71702912 0.5 0.75 ] [0.25 0.21702912 0. ] [0.75 0.28297088 0. ] [0.25 0.78297088 0.5 ] [0.75 0.71702912 0.5 ] [0. 0.25 0.21702912] [0. 0.75 0.28297088] [0.5 0.25 0.78297088] [0.5 0.75 0.71702912] [0.89516959 0.35361268 0.5279101 ] [0.60483041 0.64638732 0.0279101 ] [0.10483041 0.85361268 0.9720899 ] [0.39516959 0.14638732 0.4720899 ] [0.5279101 0.89516959 0.35361268] [0.0279101 0.60483041 0.64638732] [0.9720899 0.10483041 0.85361268] [0.4720899 0.39516959 0.14638732] [0.35361268 0.5279101 0.89516959] [0.64638732 0.0279101 0.60483041] [0.85361268 0.9720899 0.10483041] [0.14638732 0.4720899 0.39516959] [0.39516959 0.85361268 0.0279101 ] [0.10483041 0.14638732 0.5279101 ] [0.60483041 0.35361268 0.4720899 ] [0.89516959 0.64638732 0.9720899 ] [0.0279101 0.39516959 0.85361268] [0.5279101 0.10483041 0.14638732] [0.4720899 0.60483041 0.35361268] [0.9720899 0.89516959 0.64638732] [0.85361268 0.0279101 0.39516959] [0.14638732 0.5279101 0.10483041] [0.35361268 0.4720899 0.60483041] [0.64638732 0.9720899 0.89516959]] cellpar = Cell([4.098334411497533, 4.098334411497533, 4.098334411497533]) forces = [[-1.32154962e-08 -6.89710036e-29 3.44855018e-29] [ 1.32154962e-08 0.00000000e+00 -1.29320632e-29] [ 1.32154962e-08 8.62137545e-29 0.00000000e+00] [-1.32154962e-08 -5.17282527e-29 0.00000000e+00] [ 3.44855018e-29 -1.32154962e-08 6.89710036e-29] [-3.44855018e-29 1.32154962e-08 1.72427509e-29] [ 0.00000000e+00 1.32154962e-08 -3.44855018e-29] [-3.44855018e-29 -1.32154962e-08 -3.44855018e-29] [ 6.89710036e-29 3.44855018e-29 -1.32154962e-08] [ 1.72427509e-29 -3.44855018e-29 1.32154962e-08] [-3.44855018e-29 0.00000000e+00 1.32154962e-08] [-4.31068773e-29 -3.44855018e-29 -1.32154962e-08] [-6.80012655e-09 1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 -1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 1.86314614e-09 1.09147093e-09] [-6.80012655e-09 -1.86314614e-09 1.09147093e-09] [-1.09147093e-09 -6.80012655e-09 1.86314614e-09] [-1.09147093e-09 6.80012655e-09 -1.86314614e-09] [ 1.09147093e-09 6.80012655e-09 1.86314614e-09] [ 1.09147093e-09 -6.80012655e-09 -1.86314614e-09] [ 1.86314614e-09 -1.09147093e-09 -6.80012655e-09] [-1.86314614e-09 -1.09147093e-09 6.80012655e-09] [ 1.86314614e-09 1.09147093e-09 6.80012655e-09] [-1.86314614e-09 1.09147093e-09 -6.80012655e-09] [-6.80012655e-09 1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 -1.86314614e-09 -1.09147093e-09] [ 6.80012655e-09 1.86314614e-09 1.09147093e-09] [-6.80012655e-09 -1.86314614e-09 1.09147093e-09] [-1.09147093e-09 -6.80012655e-09 1.86314614e-09] [-1.09147093e-09 6.80012655e-09 -1.86314614e-09] [ 1.09147093e-09 6.80012655e-09 1.86314614e-09] [ 1.09147093e-09 -6.80012655e-09 -1.86314614e-09] [ 1.86314614e-09 -1.09147093e-09 -6.80012655e-09] [-1.86314614e-09 -1.09147093e-09 6.80012655e-09] [ 1.86314614e-09 1.09147093e-09 6.80012655e-09] [-1.86314614e-09 1.09147093e-09 -6.80012655e-09]] stress = [1.44445088e-09 1.44445088e-09 1.44445088e-09 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.77555467559205 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0