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 14:07:27 18.511537 158.123776 BFGS: 1 14:07:27 -136.781417 51.086776 BFGS: 2 14:07:28 -162.818959 28.493529 BFGS: 3 14:07:28 -174.287174 17.763217 BFGS: 4 14:07:28 -180.771274 9.048703 BFGS: 5 14:07:28 -183.540548 1.058681 BFGS: 6 14:07:28 -183.801754 2.579049 BFGS: 7 14:07:28 -183.917904 2.856741 BFGS: 8 14:07:28 -184.303313 3.437178 BFGS: 9 14:07:29 -184.691859 3.951871 BFGS: 10 14:07:29 -185.088521 4.447838 BFGS: 11 14:07:29 -185.473025 4.985079 BFGS: 12 14:07:29 -185.840579 5.562763 BFGS: 13 14:07:29 -186.187956 6.173195 BFGS: 14 14:07:29 -186.516856 6.805300 BFGS: 15 14:07:29 -186.836545 7.615501 BFGS: 16 14:07:29 -187.164920 8.435990 BFGS: 17 14:07:29 -187.513108 9.273268 BFGS: 18 14:07:29 -187.909117 10.090483 BFGS: 19 14:07:30 -188.364500 10.892597 BFGS: 20 14:07:30 -188.879042 11.689820 BFGS: 21 14:07:30 -189.434168 12.494888 BFGS: 22 14:07:30 -190.607397 13.210955 BFGS: 23 14:07:31 -193.452546 13.869532 BFGS: 24 14:07:31 -197.829423 14.664621 BFGS: 25 14:07:32 -203.358020 15.722679 BFGS: 26 14:07:33 -210.153059 17.233028 BFGS: 27 14:07:33 -217.711788 18.555755 BFGS: 28 14:07:33 -223.683430 20.110877 BFGS: 29 14:07:34 -221.203026 21.294577 BFGS: 30 14:07:34 -225.125484 20.242197 BFGS: 31 14:07:34 -225.842926 20.098906 BFGS: 32 14:07:35 -228.054551 19.316510 BFGS: 33 14:07:36 -230.171641 18.222452 BFGS: 34 14:07:36 -232.219451 16.824642 BFGS: 35 14:07:37 -234.179510 15.117990 BFGS: 36 14:07:37 -235.995111 13.097524 BFGS: 37 14:07:37 -237.594449 10.767756 BFGS: 38 14:07:38 -238.910127 8.150396 BFGS: 39 14:07:38 -239.891555 5.296739 BFGS: 40 14:07:38 -240.515514 2.315319 BFGS: 41 14:07:39 -240.800361 0.934859 BFGS: 42 14:07:39 -240.861138 1.679306 BFGS: 43 14:07:39 -240.911339 2.050749 BFGS: 44 14:07:39 -241.004615 2.234616 BFGS: 45 14:07:40 -241.096801 2.228594 BFGS: 46 14:07:40 -241.191829 2.162631 BFGS: 47 14:07:41 -241.290624 2.078330 BFGS: 48 14:07:42 -241.393242 2.031386 BFGS: 49 14:07:42 -241.499471 2.218647 BFGS: 50 14:07:42 -241.609024 2.384968 BFGS: 51 14:07:42 -241.721611 2.534791 BFGS: 52 14:07:43 -241.836961 2.671556 BFGS: 53 14:07:43 -241.954829 2.797945 BFGS: 54 14:07:43 -242.074995 2.916081 BFGS: 55 14:07:44 -242.197264 3.027664 BFGS: 56 14:07:44 -242.321459 3.134081 BFGS: 57 14:07:44 -242.447421 3.236475 BFGS: 58 14:07:45 -242.575005 3.335799 BFGS: 59 14:07:45 -242.704077 3.432858 BFGS: 60 14:07:45 -242.834511 3.528337 BFGS: 61 14:07:46 -242.966188 3.622819 BFGS: 62 14:07:46 -243.098995 3.716806 BFGS: 63 14:07:47 -243.232822 3.810729 BFGS: 64 14:07:47 -243.367562 3.904956 BFGS: 65 14:07:47 -243.503113 3.999798 BFGS: 66 14:07:48 -243.639374 4.095510 BFGS: 67 14:07:48 -243.776250 4.192299 BFGS: 68 14:07:48 -243.913649 4.290321 BFGS: 69 14:07:49 -244.051485 4.389684 BFGS: 70 14:07:49 -244.189679 4.490452 BFGS: 71 14:07:49 -244.328158 4.592646 BFGS: 72 14:07:50 -244.466855 4.696251 BFGS: 73 14:07:50 -244.605708 4.801223 BFGS: 74 14:07:50 -244.744653 4.907496 BFGS: 75 14:07:51 -244.883589 5.015019 BFGS: 76 14:07:51 -245.022539 5.123662 BFGS: 77 14:07:51 -245.161515 5.233282 BFGS: 78 14:07:51 -245.300529 5.343725 BFGS: 79 14:07:51 -245.439593 5.454829 BFGS: 80 14:07:51 -245.578726 5.566433 BFGS: 81 14:07:51 -245.717953 5.678372 BFGS: 82 14:07:51 -245.857309 5.790481 BFGS: 83 14:07:51 -245.996839 5.902597 BFGS: 84 14:07:51 -246.136596 6.014556 BFGS: 85 14:07:51 -246.276645 6.126200 BFGS: 86 14:07:51 -246.417061 6.237373 BFGS: 87 14:07:51 -246.557930 6.347922 BFGS: 88 14:07:51 -246.699349 6.457699 BFGS: 89 14:07:51 -246.841426 6.566563 BFGS: 90 14:07:51 -246.984278 6.674376 BFGS: 91 14:07:51 -247.128033 6.781006 BFGS: 92 14:07:51 -247.272828 6.886326 BFGS: 93 14:07:51 -247.420030 6.989283 BFGS: 94 14:07:51 -247.571333 7.098608 BFGS: 95 14:07:51 -247.727570 7.203167 BFGS: 96 14:07:52 -247.884379 7.304297 BFGS: 97 14:07:52 -248.042394 7.402600 BFGS: 98 14:07:52 -248.203340 7.498391 BFGS: 99 14:07:52 -248.369248 7.594997 BFGS: 100 14:07:52 -248.536680 7.688011 BFGS: 101 14:07:52 -248.706190 7.777930 BFGS: 102 14:07:52 -248.878412 7.867665 BFGS: 103 14:07:52 -249.054942 7.952927 BFGS: 104 14:07:52 -249.234386 8.035144 BFGS: 105 14:07:52 -249.417088 8.114446 BFGS: 106 14:07:52 -249.603352 8.190879 BFGS: 107 14:07:52 -249.793462 8.264435 BFGS: 108 14:07:52 -249.987690 8.335078 BFGS: 109 14:07:52 -250.186307 8.402753 BFGS: 110 14:07:52 -250.390057 8.467394 BFGS: 111 14:07:52 -250.600063 8.529941 BFGS: 112 14:07:52 -250.818024 8.590413 BFGS: 113 14:07:52 -251.041187 8.646849 BFGS: 114 14:07:52 -251.269966 8.699431 BFGS: 115 14:07:52 -251.504740 8.748257 BFGS: 116 14:07:52 -251.745871 8.793361 BFGS: 117 14:07:52 -251.993714 8.834748 BFGS: 118 14:07:52 -252.248622 8.872394 BFGS: 119 14:07:52 -252.510951 8.906266 BFGS: 120 14:07:53 -252.781062 8.936318 BFGS: 121 14:07:53 -253.059321 8.962503 BFGS: 122 14:07:53 -253.346106 8.984770 BFGS: 123 14:07:53 -253.642110 9.009539 BFGS: 124 14:07:53 -253.948257 9.025069 BFGS: 125 14:07:53 -254.264024 9.036203 BFGS: 126 14:07:53 -254.589852 9.042987 BFGS: 127 14:07:53 -254.926183 9.045441 BFGS: 128 14:07:53 -255.273463 9.043569 BFGS: 129 14:07:53 -255.632145 9.037366 BFGS: 130 14:07:53 -256.002691 9.026817 BFGS: 131 14:07:53 -256.385570 9.011905 BFGS: 132 14:07:53 -256.781265 8.992606 BFGS: 133 14:07:53 -257.191657 8.968836 BFGS: 134 14:07:53 -257.616737 8.941049 BFGS: 135 14:07:53 -258.056214 8.915031 BFGS: 136 14:07:53 -258.511796 8.878041 BFGS: 137 14:07:54 -258.983489 8.831598 BFGS: 138 14:07:54 -259.472047 8.784733 BFGS: 139 14:07:54 -259.977315 8.733374 BFGS: 140 14:07:54 -260.499908 8.677469 BFGS: 141 14:07:54 -261.040463 8.616970 BFGS: 142 14:07:54 -261.599647 8.551833 BFGS: 143 14:07:54 -262.178154 8.482015 BFGS: 144 14:07:54 -262.776707 8.407474 BFGS: 145 14:07:54 -263.396067 8.328172 BFGS: 146 14:07:54 -264.037028 8.244068 BFGS: 147 14:07:54 -264.700427 8.155127 BFGS: 148 14:07:54 -265.387144 8.061315 BFGS: 149 14:07:54 -266.098109 7.962600 BFGS: 150 14:07:54 -266.834301 7.858959 BFGS: 151 14:07:54 -267.596762 7.750373 BFGS: 152 14:07:54 -268.386594 7.759657 BFGS: 153 14:07:54 -269.205721 7.849462 BFGS: 154 14:07:54 -270.054945 7.932230 BFGS: 155 14:07:54 -270.935278 8.015868 BFGS: 156 14:07:55 -271.848141 8.100456 BFGS: 157 14:07:55 -272.795055 8.186074 BFGS: 158 14:07:55 -273.777651 8.272800 BFGS: 159 14:07:55 -274.798339 8.364948 BFGS: 160 14:07:55 -275.858758 8.454348 BFGS: 161 14:07:55 -276.961590 8.553559 BFGS: 162 14:07:55 -278.108472 8.645682 BFGS: 163 14:07:56 -279.301333 8.747769 BFGS: 164 14:07:56 -280.544256 8.851829 BFGS: 165 14:07:57 -281.839489 8.948927 BFGS: 166 14:07:57 -283.188750 9.047798 BFGS: 167 14:07:58 -284.595153 9.148513 BFGS: 168 14:07:58 -286.062028 9.251137 BFGS: 169 14:07:59 -287.592937 9.355725 BFGS: 170 14:08:00 -289.191668 9.462323 BFGS: 171 14:08:00 -290.862238 9.570957 BFGS: 172 14:08:01 -292.608875 9.681631 BFGS: 173 14:08:01 -294.435996 9.794318 BFGS: 174 14:08:01 -296.348169 9.908949 BFGS: 175 14:08:01 -298.350051 10.025401 BFGS: 176 14:08:01 -300.446308 10.143480 BFGS: 177 14:08:01 -302.641497 10.262906 BFGS: 178 14:08:01 -304.939917 10.383283 BFGS: 179 14:08:01 -307.345415 10.504075 BFGS: 180 14:08:01 -309.861594 10.633301 BFGS: 181 14:08:02 -312.490550 10.752686 BFGS: 182 14:08:02 -315.232683 10.869672 BFGS: 183 14:08:03 -318.087005 10.982786 BFGS: 184 14:08:04 -321.051750 11.102390 BFGS: 185 14:08:04 -324.118551 11.202430 BFGS: 186 14:08:04 -327.279134 11.291864 BFGS: 187 14:08:04 -330.520586 11.367611 BFGS: 188 14:08:05 -333.825856 11.426129 BFGS: 189 14:08:05 -337.173449 11.463443 BFGS: 190 14:08:05 -340.537304 11.475212 BFGS: 191 14:08:05 -343.888124 11.469186 BFGS: 192 14:08:05 -347.199760 11.433967 BFGS: 193 14:08:05 -350.444630 11.354441 BFGS: 194 14:08:06 -353.593146 11.217822 BFGS: 195 14:08:06 -356.613263 11.030231 BFGS: 196 14:08:06 -359.467626 10.784404 BFGS: 197 14:08:06 -362.113187 10.484929 BFGS: 198 14:08:06 -364.498876 10.113306 BFGS: 199 14:08:06 -366.572160 9.660012 BFGS: 200 14:08:07 -368.279773 9.122170 BFGS: 201 14:08:08 -369.598110 8.529524 BFGS: 202 14:08:08 -370.574906 7.934678 BFGS: 203 14:08:08 -371.367405 7.424338 BFGS: 204 14:08:09 -372.167654 8.858747 BFGS: 205 14:08:09 -373.059661 10.258870 BFGS: 206 14:08:09 -374.043348 11.415171 BFGS: 207 14:08:09 -375.095783 12.411803 BFGS: 208 14:08:09 -376.188691 13.316985 BFGS: 209 14:08:10 -378.907827 10.483331 BFGS: 210 14:08:10 -380.465457 10.543006 BFGS: 211 14:08:11 -382.017752 10.638921 BFGS: 212 14:08:11 -383.571021 10.787048 BFGS: 213 14:08:12 -385.131572 10.947444 BFGS: 214 14:08:12 -386.700702 11.109508 BFGS: 215 14:08:13 -388.281089 11.280020 BFGS: 216 14:08:13 -389.871963 11.440430 BFGS: 217 14:08:14 -391.472965 11.598469 BFGS: 218 14:08:14 -393.084507 11.754612 BFGS: 219 14:08:15 -394.707077 11.908944 BFGS: 220 14:08:15 -396.341204 12.061514 BFGS: 221 14:08:15 -397.987453 12.212381 BFGS: 222 14:08:16 -399.646829 12.370571 BFGS: 223 14:08:16 -401.321570 12.528130 BFGS: 224 14:08:17 -403.012153 12.683933 BFGS: 225 14:08:17 -404.719482 12.827557 BFGS: 226 14:08:18 -406.442132 12.971912 BFGS: 227 14:08:18 -408.181053 13.115255 BFGS: 228 14:08:19 -409.937034 13.257674 BFGS: 229 14:08:19 -411.710896 13.412414 BFGS: 230 14:08:19 -413.505844 13.562051 BFGS: 231 14:08:19 -415.320812 13.701050 BFGS: 232 14:08:20 -417.156156 13.840741 BFGS: 233 14:08:20 -419.012858 13.980255 BFGS: 234 14:08:21 -420.891836 14.119779 BFGS: 235 14:08:21 -422.794028 14.259449 BFGS: 236 14:08:21 -424.720388 14.399408 BFGS: 237 14:08:22 -426.671882 14.539798 BFGS: 238 14:08:22 -428.649487 14.680761 BFGS: 239 14:08:22 -430.655414 14.840985 BFGS: 240 14:08:23 -432.690919 14.982581 BFGS: 241 14:08:23 -434.755539 15.126720 BFGS: 242 14:08:24 -436.850315 15.271767 BFGS: 243 14:08:24 -438.977698 15.431714 BFGS: 244 14:08:24 -441.139842 15.588655 BFGS: 245 14:08:25 -443.335515 15.734969 BFGS: 246 14:08:25 -445.567652 15.913857 BFGS: 247 14:08:26 -447.839044 16.063280 BFGS: 248 14:08:26 -450.147158 16.228254 BFGS: 249 14:08:26 -452.495325 16.389885 BFGS: 250 14:08:26 -454.882315 16.546932 BFGS: 251 14:08:26 -457.308896 16.708599 BFGS: 252 14:08:26 -459.775913 16.872275 BFGS: 253 14:08:26 -462.287076 17.052657 BFGS: 254 14:08:26 -464.840980 17.221558 BFGS: 255 14:08:26 -467.438494 17.393986 BFGS: 256 14:08:26 -470.080517 17.569092 BFGS: 257 14:08:26 -472.769810 17.761220 BFGS: 258 14:08:26 -475.506196 17.942911 BFGS: 259 14:08:26 -478.291023 18.138115 BFGS: 260 14:08:26 -481.125504 18.325574 BFGS: 261 14:08:26 -484.009519 18.517075 BFGS: 262 14:08:26 -486.943840 18.711608 BFGS: 263 14:08:26 -489.930414 18.923666 BFGS: 264 14:08:26 -492.971238 19.127365 BFGS: 265 14:08:26 -496.064730 19.331936 BFGS: 266 14:08:26 -499.212293 19.540688 BFGS: 267 14:08:26 -502.414601 19.752662 BFGS: 268 14:08:27 -505.672527 19.968173 BFGS: 269 14:08:27 -508.986855 20.187141 BFGS: 270 14:08:27 -512.359844 20.449079 BFGS: 271 14:08:27 -515.795232 20.673073 BFGS: 272 14:08:27 -519.290074 20.903818 BFGS: 273 14:08:27 -522.844161 21.136964 BFGS: 274 14:08:27 -526.458457 21.373844 BFGS: 275 14:08:27 -530.133502 21.613974 BFGS: 276 14:08:27 -533.872361 21.868123 BFGS: 277 14:08:27 -537.674521 22.126224 BFGS: 278 14:08:27 -541.542249 22.388187 BFGS: 279 14:08:27 -545.474695 22.644242 BFGS: 280 14:08:27 -549.469876 22.900116 BFGS: 281 14:08:28 -553.532743 23.190885 BFGS: 282 14:08:28 -557.662119 23.453343 BFGS: 283 14:08:28 -561.856021 23.718155 BFGS: 284 14:08:29 -566.114740 23.985423 BFGS: 285 14:08:29 -570.438396 24.254853 BFGS: 286 14:08:29 -574.827066 24.526251 BFGS: 287 14:08:29 -579.280850 24.810108 BFGS: 288 14:08:29 -583.799832 25.091216 BFGS: 289 14:08:29 -588.386300 25.381707 BFGS: 290 14:08:30 -593.043181 25.677561 BFGS: 291 14:08:30 -597.764157 25.955892 BFGS: 292 14:08:30 -602.548536 26.233606 BFGS: 293 14:08:31 -607.395937 26.511179 BFGS: 294 14:08:31 -612.307259 26.803070 BFGS: 295 14:08:31 -617.279979 27.078117 BFGS: 296 14:08:31 -622.314278 27.358011 BFGS: 297 14:08:32 -627.407479 27.630568 BFGS: 298 14:08:32 -632.557537 27.898858 BFGS: 299 14:08:32 -637.765672 28.178930 BFGS: 300 14:08:33 -643.026994 28.438592 BFGS: 301 14:08:33 -648.341083 28.708993 BFGS: 302 14:08:34 -653.704519 28.956558 BFGS: 303 14:08:34 -659.118443 29.257541 BFGS: 304 14:08:34 -664.579659 29.504565 BFGS: 305 14:08:34 -670.080485 29.725859 BFGS: 306 14:08:35 -675.614873 29.936257 BFGS: 307 14:08:35 -681.177071 30.132802 BFGS: 308 14:08:36 -686.761024 30.313866 BFGS: 309 14:08:36 -692.358787 30.476800 BFGS: 310 14:08:36 -697.963330 30.619123 BFGS: 311 14:08:37 -703.568045 30.753748 BFGS: 312 14:08:37 -709.160690 30.842517 BFGS: 313 14:08:37 -714.731434 30.904719 BFGS: 314 14:08:38 -720.265989 30.947109 BFGS: 315 14:08:38 -725.746278 30.975712 BFGS: 316 14:08:38 -731.157881 30.924843 BFGS: 317 14:08:39 -736.468717 30.834329 BFGS: 318 14:08:39 -741.646757 30.680320 BFGS: 319 14:08:40 -746.654094 30.444413 BFGS: 320 14:08:40 -751.448302 30.159381 BFGS: 321 14:08:41 -755.985066 29.769335 BFGS: 322 14:08:42 -760.221647 29.332742 BFGS: 323 14:08:42 -764.119767 28.792359 BFGS: 324 14:08:43 -767.669059 28.202399 BFGS: 325 14:08:43 -770.899319 27.609384 BFGS: 326 14:08:44 -773.887857 27.055487 BFGS: 327 14:08:45 -776.734634 26.542065 BFGS: 328 14:08:45 -779.536109 26.128980 BFGS: 329 14:08:46 -782.360820 25.835367 BFGS: 330 14:08:46 -785.234938 25.643780 BFGS: 331 14:08:46 -788.162969 25.512682 BFGS: 332 14:08:47 -791.127158 25.429672 BFGS: 333 14:08:47 -794.099491 25.406166 BFGS: 334 14:08:47 -797.023609 25.347077 BFGS: 335 14:08:47 -799.867620 25.259382 BFGS: 336 14:08:47 -802.601998 25.155678 BFGS: 337 14:08:48 -805.186006 24.994673 BFGS: 338 14:08:48 -807.611735 24.797323 BFGS: 339 14:08:48 -809.866316 24.528920 BFGS: 340 14:08:48 -811.957225 24.241325 BFGS: 341 14:08:49 -813.880616 23.946111 BFGS: 342 14:08:49 -815.653614 23.709653 BFGS: 343 14:08:49 -817.277664 23.488512 BFGS: 344 14:08:49 -818.802806 27.045075 BFGS: 345 14:08:49 -820.288773 31.351026 BFGS: 346 14:08:50 -821.864587 35.450532 BFGS: 347 14:08:50 -823.722043 38.902346 BFGS: 348 14:08:50 -827.094449 40.435955 BFGS: 349 14:08:51 -834.246903 38.430621 BFGS: 350 14:08:51 -844.498714 34.870188 BFGS: 351 14:08:51 -856.115161 35.797073 BFGS: 352 14:08:52 -868.421971 38.257197 BFGS: 353 14:08:53 -881.211711 40.396789 BFGS: 354 14:08:53 -894.450072 42.373082 BFGS: 355 14:08:54 -908.054339 44.226491 BFGS: 356 14:08:54 -921.960278 45.962249 BFGS: 357 14:08:55 -936.123309 47.604758 BFGS: 358 14:08:55 -950.492752 49.112799 BFGS: 359 14:08:56 -965.035553 50.517495 BFGS: 360 14:08:56 -979.665270 51.781589 BFGS: 361 14:08:56 -994.349180 52.976621 BFGS: 362 14:08:56 -1008.981418 53.997312 BFGS: 363 14:08:57 -1023.554526 54.861144 BFGS: 364 14:08:57 -1037.941056 55.534691 BFGS: 365 14:08:57 -1052.091453 56.027713 BFGS: 366 14:08:58 -1065.897934 56.329751 BFGS: 367 14:08:58 -1079.223495 56.419288 BFGS: 368 14:08:58 -1092.364506 56.316367 BFGS: 369 14:08:59 -1105.202110 56.037888 BFGS: 370 14:08:59 -1117.653236 55.537734 BFGS: 371 14:09:00 -1129.691425 54.838828 BFGS: 372 14:09:00 -1141.150745 53.867756 BFGS: 373 14:09:01 -1152.059423 52.643068 BFGS: 374 14:09:01 -1162.202522 51.151651 BFGS: 375 14:09:01 -1171.547077 49.336316 BFGS: 376 14:09:01 -1179.972364 47.209494 BFGS: 377 14:09:02 -1187.369413 44.694220 BFGS: 378 14:09:02 -1193.703341 41.814500 BFGS: 379 14:09:02 -1198.881349 38.592078 BFGS: 380 14:09:03 -1203.111281 41.739845 BFGS: 381 14:09:03 -1206.694310 46.628986 BFGS: 382 14:09:03 -1210.014749 49.110797 BFGS: 383 14:09:03 -1213.603119 49.840500 BFGS: 384 14:09:04 -1215.325329 41.957636 BFGS: 385 14:09:04 -1216.820139 42.854478 BFGS: 386 14:09:04 -1217.265100 42.034636 BFGS: 387 14:09:04 -1218.716499 40.148406 BFGS: 388 14:09:04 -1219.635438 41.812179 BFGS: 389 14:09:04 -1224.223886 46.684408 BFGS: 390 14:09:04 -1233.551926 51.746950 BFGS: 391 14:09:04 -1253.980847 56.630177 BFGS: 392 14:09:04 -1267.026585 57.791212 BFGS: 393 14:09:04 -1278.483907 58.039034 BFGS: 394 14:09:04 -1289.241588 57.831989 BFGS: 395 14:09:04 -1299.638985 57.349523 BFGS: 396 14:09:05 -1309.771904 56.634937 BFGS: 397 14:09:05 -1319.748152 55.785126 BFGS: 398 14:09:05 -1329.586836 54.795837 BFGS: 399 14:09:05 -1339.349677 53.694124 BFGS: 400 14:09:05 -1349.092702 52.505654 BFGS: 401 14:09:05 -1358.838964 51.183325 BFGS: 402 14:09:05 -1368.744661 49.862419 BFGS: 403 14:09:05 -1378.939897 48.588924 BFGS: 404 14:09:05 -1389.713613 47.377997 BFGS: 405 14:09:05 -1401.119977 46.218894 BFGS: 406 14:09:05 -1413.291476 45.067911 BFGS: 407 14:09:05 -1426.240976 43.914011 BFGS: 408 14:09:06 -1440.125667 42.762178 BFGS: 409 14:09:06 -1455.092938 41.616980 BFGS: 410 14:09:06 -1471.381336 40.465365 BFGS: 411 14:09:06 -1489.366655 39.378948 BFGS: 412 14:09:06 -1509.664519 38.248673 BFGS: 413 14:09:06 -1530.470348 36.379162 BFGS: 414 14:09:06 -1545.919451 32.677444 BFGS: 415 14:09:06 -1556.383068 27.702041 BFGS: 416 14:09:07 -1563.547560 21.870685 BFGS: 417 14:09:07 -1568.433985 15.218285 BFGS: 418 14:09:07 -1570.766210 7.823049 BFGS: 419 14:09:08 -1570.194265 8.793243 BFGS: 420 14:09:08 -1571.203016 6.265307 BFGS: 421 14:09:09 -1571.210852 6.041390 BFGS: 422 14:09:09 -1571.213150 6.040927 BFGS: 423 14:09:10 -1571.214409 6.138985 BFGS: 424 14:09:10 -1571.214694 6.141403 BFGS: 425 14:09:10 -1571.215510 6.169949 BFGS: 426 14:09:10 -1571.216787 6.196357 BFGS: 427 14:09:10 -1571.220687 6.247211 BFGS: 428 14:09:11 -1571.230262 6.322004 BFGS: 429 14:09:11 -1571.255783 6.439269 BFGS: 430 14:09:11 -1571.321142 6.607136 BFGS: 431 14:09:11 -1571.487421 7.638799 BFGS: 432 14:09:11 -1571.887839 9.338665 BFGS: 433 14:09:11 -1572.731742 10.832665 BFGS: 434 14:09:11 -1574.021884 10.285026 BFGS: 435 14:09:11 -1575.259163 6.341433 BFGS: 436 14:09:11 -1575.875452 1.175512 BFGS: 437 14:09:11 -1575.919548 0.086647 BFGS: 438 14:09:12 -1575.919963 0.008041 BFGS: 439 14:09:12 -1575.919968 0.001930 BFGS: 440 14:09:12 -1575.919968 0.000047 BFGS: 441 14:09:12 -1575.919968 0.000001 BFGS: 442 14:09:12 -1575.919968 0.000000 BFGS: 443 14:09:12 -1575.919968 0.000000 Minimization converged after 443 steps. Maximum force component: 6.7505385767403815e-09 eV/Angstrom Maximum stress component: 7.894453066615661e-11 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([4.098334411485849, 4.098334411485849, 4.098334411485849]) forces = [[-1.90887517e-09 -6.89710036e-29 -1.55184758e-28] [ 1.90887517e-09 -6.89710036e-29 1.37942007e-28] [ 1.90887517e-09 8.62137545e-29 2.06913011e-28] [-1.90887517e-09 8.62137545e-29 2.75884014e-28] [ 1.37942007e-28 -1.90887517e-09 -6.89710036e-29] [-1.37942007e-28 1.90887517e-09 6.89710036e-29] [ 1.37942007e-28 1.90887517e-09 1.37942007e-28] [ 0.00000000e+00 -1.90887517e-09 6.89710036e-29] [-6.89710036e-29 -1.37942007e-28 -1.90887517e-09] [ 6.89710036e-29 1.55184758e-28 1.90887517e-09] [ 8.62137545e-29 1.37942007e-28 1.90887517e-09] [ 4.31068772e-29 8.62137545e-30 -1.90887517e-09] [-6.75053858e-09 -1.02573896e-09 -1.25288307e-09] [ 6.75053858e-09 1.02573896e-09 -1.25288307e-09] [ 6.75053858e-09 -1.02573896e-09 1.25288307e-09] [-6.75053858e-09 1.02573896e-09 1.25288307e-09] [-1.25288307e-09 -6.75053858e-09 -1.02573896e-09] [-1.25288307e-09 6.75053858e-09 1.02573896e-09] [ 1.25288307e-09 6.75053858e-09 -1.02573896e-09] [ 1.25288307e-09 -6.75053858e-09 1.02573896e-09] [-1.02573896e-09 -1.25288307e-09 -6.75053858e-09] [ 1.02573896e-09 -1.25288307e-09 6.75053858e-09] [-1.02573896e-09 1.25288307e-09 6.75053858e-09] [ 1.02573896e-09 1.25288307e-09 -6.75053858e-09] [-6.75053858e-09 -1.02573896e-09 -1.25288307e-09] [ 6.75053858e-09 1.02573896e-09 -1.25288307e-09] [ 6.75053858e-09 -1.02573896e-09 1.25288307e-09] [-6.75053858e-09 1.02573896e-09 1.25288307e-09] [-1.25288307e-09 -6.75053858e-09 -1.02573896e-09] [-1.25288307e-09 6.75053858e-09 1.02573896e-09] [ 1.25288307e-09 6.75053858e-09 -1.02573896e-09] [ 1.25288307e-09 -6.75053858e-09 1.02573896e-09] [-1.02573896e-09 -1.25288307e-09 -6.75053858e-09] [ 1.02573896e-09 -1.25288307e-09 6.75053858e-09] [-1.02573896e-09 1.25288307e-09 6.75053858e-09] [ 1.02573896e-09 1.25288307e-09 -6.75053858e-09]] stress = [-7.89445307e-11 -7.89445307e-11 -7.89445307e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -43.775554675591486 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0