element(s): ['N'] AFLOW prototype label: A_hR16_167_cf Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['10.142266', '1.350768', '0.040610934', '0.22669274', '0.058986122', '0.54148134'] Parameter values for parameter set 1: ['9.8145673', '1.3690471', '0.95856322', '0.93964842', '0.77302193', '0.45675368'] model name: Sim_LAMMPS_ADP_TseplyaevStarikov_2016_UN__SM_474015477315_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.04061093] [0.95097267 0.73423873 0.27572007]] spacegroup = 167 cell = [[10.1423, 0, 0], [-5.07115, 8.7834894528029, 0], [0, 0, 13.6998]] ========================================= Step Time Energy fmax BFGS: 0 14:58:06 495.750095 121.368533 BFGS: 1 14:58:06 253.026886 83.013698 BFGS: 2 14:58:06 110.698599 61.130017 BFGS: 3 14:58:06 36.803235 49.611285 BFGS: 4 14:58:06 -15.460857 47.939525 BFGS: 5 14:58:06 -54.694916 34.715444 BFGS: 6 14:58:06 -85.987033 28.648374 BFGS: 7 14:58:06 -110.426319 23.763409 BFGS: 8 14:58:06 -129.737736 19.425387 BFGS: 9 14:58:06 -144.910732 15.473832 BFGS: 10 14:58:06 -156.592093 11.814848 BFGS: 11 14:58:06 -165.225345 8.414389 BFGS: 12 14:58:06 -171.106471 5.147736 BFGS: 13 14:58:06 -174.377223 1.980117 BFGS: 14 14:58:07 -175.030269 1.057419 BFGS: 15 14:58:07 -175.117779 1.092753 BFGS: 16 14:58:07 -175.293807 1.113339 BFGS: 17 14:58:07 -175.456972 1.102000 BFGS: 18 14:58:07 -175.622916 1.076175 BFGS: 19 14:58:07 -175.790945 1.071980 BFGS: 20 14:58:07 -175.957243 1.078847 BFGS: 21 14:58:07 -176.121071 1.118475 BFGS: 22 14:58:07 -176.282033 1.149517 BFGS: 23 14:58:07 -176.440343 1.175266 BFGS: 24 14:58:07 -176.597101 1.211603 BFGS: 25 14:58:07 -176.760832 1.241792 BFGS: 26 14:58:07 -176.925414 1.270865 BFGS: 27 14:58:07 -177.090971 1.298258 BFGS: 28 14:58:07 -177.257699 1.323875 BFGS: 29 14:58:07 -177.425635 1.347096 BFGS: 30 14:58:08 -177.594812 1.367464 BFGS: 31 14:58:08 -177.765157 1.384461 BFGS: 32 14:58:08 -177.936479 1.396872 BFGS: 33 14:58:08 -178.115251 1.429676 BFGS: 34 14:58:08 -178.304164 1.470687 BFGS: 35 14:58:08 -178.503760 1.507405 BFGS: 36 14:58:08 -178.712552 1.541893 BFGS: 37 14:58:08 -178.929274 1.573337 BFGS: 38 14:58:08 -179.152058 1.598763 BFGS: 39 14:58:08 -179.377893 1.618067 BFGS: 40 14:58:09 -179.604929 1.631951 BFGS: 41 14:58:09 -179.831647 1.639811 BFGS: 42 14:58:09 -180.057430 1.641825 BFGS: 43 14:58:10 -180.281710 1.638189 BFGS: 44 14:58:10 -180.503903 1.629406 BFGS: 45 14:58:10 -180.728463 1.648274 BFGS: 46 14:58:10 -180.970192 1.654495 BFGS: 47 14:58:11 -181.215575 1.644926 BFGS: 48 14:58:11 -181.459860 1.632907 BFGS: 49 14:58:11 -181.701228 1.619220 BFGS: 50 14:58:11 -181.939875 1.603701 BFGS: 51 14:58:11 -182.175910 1.586099 BFGS: 52 14:58:11 -182.409357 1.580044 BFGS: 53 14:58:11 -182.640147 1.585407 BFGS: 54 14:58:11 -182.868184 1.587920 BFGS: 55 14:58:11 -183.093301 1.587645 BFGS: 56 14:58:11 -183.315364 1.584553 BFGS: 57 14:58:11 -183.534236 1.579006 BFGS: 58 14:58:11 -183.749765 1.570817 BFGS: 59 14:58:11 -183.961947 1.560241 BFGS: 60 14:58:11 -184.170753 1.547599 BFGS: 61 14:58:11 -184.376181 1.533089 BFGS: 62 14:58:11 -184.578300 1.517030 BFGS: 63 14:58:12 -184.778354 1.515708 BFGS: 64 14:58:12 -184.974913 1.501982 BFGS: 65 14:58:12 -185.168740 1.486304 BFGS: 66 14:58:12 -185.359878 1.469013 BFGS: 67 14:58:12 -185.548332 1.450329 BFGS: 68 14:58:12 -185.734065 1.430206 BFGS: 69 14:58:12 -185.917035 1.408835 BFGS: 70 14:58:12 -186.097151 1.385765 BFGS: 71 14:58:12 -186.274370 1.361172 BFGS: 72 14:58:13 -186.449521 1.351944 BFGS: 73 14:58:13 -186.632380 1.339147 BFGS: 74 14:58:13 -186.815272 1.325899 BFGS: 75 14:58:13 -186.998265 1.312199 BFGS: 76 14:58:13 -187.181433 1.298122 BFGS: 77 14:58:14 -187.364813 1.283344 BFGS: 78 14:58:14 -187.548395 1.267893 BFGS: 79 14:58:14 -187.732168 1.251910 BFGS: 80 14:58:14 -187.916101 1.235207 BFGS: 81 14:58:14 -188.100157 1.217809 BFGS: 82 14:58:14 -188.284296 1.199998 BFGS: 83 14:58:15 -188.468479 1.181750 BFGS: 84 14:58:15 -188.652624 1.162857 BFGS: 85 14:58:15 -188.836772 1.144202 BFGS: 86 14:58:15 -189.021017 1.126996 BFGS: 87 14:58:15 -189.205588 1.137859 BFGS: 88 14:58:15 -189.390778 1.150974 BFGS: 89 14:58:15 -189.576565 1.169718 BFGS: 90 14:58:15 -189.763697 1.181160 BFGS: 91 14:58:15 -189.953007 1.196954 BFGS: 92 14:58:15 -190.145120 1.214427 BFGS: 93 14:58:15 -190.340562 1.233165 BFGS: 94 14:58:16 -190.540029 1.252621 BFGS: 95 14:58:16 -190.744547 1.273229 BFGS: 96 14:58:16 -190.955286 1.295093 BFGS: 97 14:58:16 -191.173583 1.318240 BFGS: 98 14:58:16 -191.400842 1.343009 BFGS: 99 14:58:16 -191.638626 1.369916 BFGS: 100 14:58:16 -191.888741 1.398928 BFGS: 101 14:58:16 -192.153067 1.430469 BFGS: 102 14:58:16 -192.433671 1.464439 BFGS: 103 14:58:16 -192.732784 1.501197 BFGS: 104 14:58:16 -193.053018 1.540764 BFGS: 105 14:58:16 -193.397323 1.583687 BFGS: 106 14:58:16 -193.768049 1.645337 BFGS: 107 14:58:16 -194.174514 1.699915 BFGS: 108 14:58:16 -194.618793 1.762181 BFGS: 109 14:58:16 -195.118925 1.844831 BFGS: 110 14:58:16 -195.703361 1.959217 BFGS: 111 14:58:16 -196.414886 2.118406 BFGS: 112 14:58:16 -197.319465 2.338734 BFGS: 113 14:58:17 -198.517908 2.638505 BFGS: 114 14:58:17 -200.157071 3.034299 BFGS: 115 14:58:17 -202.424741 3.503330 BFGS: 116 14:58:17 -205.327237 4.028018 BFGS: 117 14:58:17 -208.885854 4.470830 BFGS: 118 14:58:17 -213.049074 4.913281 BFGS: 119 14:58:17 -217.486675 5.108383 BFGS: 120 14:58:17 -222.079434 4.568955 BFGS: 121 14:58:17 -224.843843 3.934256 BFGS: 122 14:58:17 -226.567034 3.433435 BFGS: 123 14:58:17 -227.843759 3.011036 BFGS: 124 14:58:17 -228.880115 2.615861 BFGS: 125 14:58:17 -229.746627 2.223237 BFGS: 126 14:58:17 -230.468293 1.824963 BFGS: 127 14:58:17 -231.053101 1.504723 BFGS: 128 14:58:17 -231.503489 1.216846 BFGS: 129 14:58:18 -231.823458 0.929500 BFGS: 130 14:58:18 -232.021297 0.648559 BFGS: 131 14:58:18 -232.115770 0.397818 BFGS: 132 14:58:18 -232.151581 0.452348 BFGS: 133 14:58:18 -232.209843 0.696132 BFGS: 134 14:58:18 -232.289221 0.869467 BFGS: 135 14:58:18 -232.384678 1.005223 BFGS: 136 14:58:18 -232.482654 1.126737 BFGS: 137 14:58:18 -232.586113 1.242331 BFGS: 138 14:58:18 -232.697921 1.350717 BFGS: 139 14:58:18 -232.821190 1.544904 BFGS: 140 14:58:18 -232.959280 1.728561 BFGS: 141 14:58:18 -233.114892 1.896966 BFGS: 142 14:58:19 -233.289828 2.048470 BFGS: 143 14:58:19 -233.486647 2.180504 BFGS: 144 14:58:19 -233.705570 2.207589 BFGS: 145 14:58:19 -233.950944 2.360321 BFGS: 146 14:58:19 -234.222494 2.457693 BFGS: 147 14:58:19 -234.530194 2.534434 BFGS: 148 14:58:19 -234.894185 2.581279 BFGS: 149 14:58:19 -235.314573 2.605065 BFGS: 150 14:58:19 -235.789807 2.609584 BFGS: 151 14:58:19 -236.316594 2.599409 BFGS: 152 14:58:19 -236.893668 2.576340 BFGS: 153 14:58:20 -237.528775 2.541309 BFGS: 154 14:58:20 -238.211193 2.492072 BFGS: 155 14:58:20 -238.930306 2.429886 BFGS: 156 14:58:20 -239.674507 2.357921 BFGS: 157 14:58:20 -240.431591 2.276943 BFGS: 158 14:58:20 -241.189639 2.188257 BFGS: 159 14:58:20 -241.936661 2.092148 BFGS: 160 14:58:20 -242.667122 1.993334 BFGS: 161 14:58:20 -243.376597 1.890251 BFGS: 162 14:58:21 -244.061023 1.782043 BFGS: 163 14:58:21 -244.718447 1.866418 BFGS: 164 14:58:21 -245.349075 2.022558 BFGS: 165 14:58:21 -245.953647 2.177854 BFGS: 166 14:58:21 -246.533565 2.332082 BFGS: 167 14:58:21 -247.090412 2.485535 BFGS: 168 14:58:21 -247.625799 2.637108 BFGS: 169 14:58:21 -248.140861 2.784835 BFGS: 170 14:58:21 -248.636443 2.928997 BFGS: 171 14:58:21 -249.113659 3.069046 BFGS: 172 14:58:22 -249.576151 3.239900 BFGS: 173 14:58:22 -250.032038 3.405766 BFGS: 174 14:58:22 -250.483955 3.616351 BFGS: 175 14:58:22 -250.939127 3.796672 BFGS: 176 14:58:22 -251.392710 3.970125 BFGS: 177 14:58:22 -251.843413 4.136915 BFGS: 178 14:58:22 -252.290567 4.296739 BFGS: 179 14:58:22 -252.733515 4.449713 BFGS: 180 14:58:22 -253.171690 4.595125 BFGS: 181 14:58:22 -253.604594 4.732266 BFGS: 182 14:58:22 -254.070720 5.583153 BFGS: 183 14:58:23 -254.493555 6.089614 BFGS: 184 14:58:23 -254.881427 6.404302 BFGS: 185 14:58:23 -255.249426 6.408721 BFGS: 186 14:58:23 -255.609252 5.544076 BFGS: 187 14:58:23 -255.963502 5.678102 BFGS: 188 14:58:23 -256.263945 5.630023 BFGS: 189 14:58:23 -256.856775 5.485499 BFGS: 190 14:58:23 -257.376622 5.296951 BFGS: 191 14:58:23 -257.821166 5.445123 BFGS: 192 14:58:23 -258.305249 5.434779 BFGS: 193 14:58:23 -258.788385 5.045466 BFGS: 194 14:58:23 -259.291834 5.205710 BFGS: 195 14:58:23 -259.785539 5.367354 BFGS: 196 14:58:23 -260.284739 5.382659 BFGS: 197 14:58:24 -260.782976 5.357388 BFGS: 198 14:58:24 -261.278090 5.269640 BFGS: 199 14:58:24 -261.772997 5.089728 BFGS: 200 14:58:24 -262.280857 4.665689 BFGS: 201 14:58:24 -263.273077 5.202086 BFGS: 202 14:58:24 -263.721111 5.210142 BFGS: 203 14:58:24 -264.194785 4.947346 BFGS: 204 14:58:24 -264.672235 4.912243 BFGS: 205 14:58:24 -265.160153 4.944520 BFGS: 206 14:58:24 -265.664694 4.974415 BFGS: 207 14:58:24 -265.914513 4.357243 BFGS: 208 14:58:24 -266.490697 4.124518 BFGS: 209 14:58:24 -267.032728 3.948703 BFGS: 210 14:58:24 -267.555124 3.850333 BFGS: 211 14:58:24 -268.065825 3.782752 BFGS: 212 14:58:24 -268.568276 3.730541 BFGS: 213 14:58:25 -269.064304 3.685603 BFGS: 214 14:58:25 -269.554924 3.643727 BFGS: 215 14:58:25 -270.040690 3.603343 BFGS: 216 14:58:25 -270.511530 3.601498 BFGS: 217 14:58:25 -271.053986 2.791182 BFGS: 218 14:58:25 -271.072156 2.970911 BFGS: 219 14:58:25 -271.267582 2.144109 BFGS: 220 14:58:25 -271.345211 2.017301 BFGS: 221 14:58:25 -271.427583 0.948701 BFGS: 222 14:58:25 -271.439527 1.014265 BFGS: 223 14:58:25 -271.481873 1.211793 BFGS: 224 14:58:25 -271.651801 3.149819 BFGS: 225 14:58:25 -271.891560 3.071255 BFGS: 226 14:58:25 -272.150530 2.323584 BFGS: 227 14:58:25 -272.396177 2.480187 BFGS: 228 14:58:25 -272.556138 2.445997 BFGS: 229 14:58:25 -272.621807 2.993888 BFGS: 230 14:58:25 -272.677005 2.622874 BFGS: 231 14:58:25 -273.127974 3.212660 BFGS: 232 14:58:25 -273.445315 3.415685 BFGS: 233 14:58:25 -273.699330 2.363322 BFGS: 234 14:58:25 -273.781873 1.567195 BFGS: 235 14:58:25 -273.822511 0.786747 BFGS: 236 14:58:25 -273.824263 0.609914 BFGS: 237 14:58:25 -273.560336 2.574381 BFGS: 238 14:58:25 -273.841179 0.837252 BFGS: 239 14:58:26 -273.835277 0.788762 BFGS: 240 14:58:26 -273.841178 0.699806 BFGS: 241 14:58:26 -273.863840 0.484874 BFGS: 242 14:58:26 -273.886153 0.603816 BFGS: 243 14:58:26 -273.907936 0.801956 BFGS: 244 14:58:26 -273.929494 0.962232 BFGS: 245 14:58:26 -273.950834 1.074678 BFGS: 246 14:58:26 -273.971018 1.178218 BFGS: 247 14:58:26 -273.990064 1.272608 BFGS: 248 14:58:26 -274.008393 1.358717 BFGS: 249 14:58:26 -274.026388 1.426013 BFGS: 250 14:58:26 -274.044018 1.473169 BFGS: 251 14:58:26 -274.061230 1.504583 BFGS: 252 14:58:26 -274.077966 1.521755 BFGS: 253 14:58:26 -274.094166 1.527295 BFGS: 254 14:58:26 -274.109776 1.522180 BFGS: 255 14:58:26 -274.124747 1.507874 BFGS: 256 14:58:26 -274.139037 1.485892 BFGS: 257 14:58:26 -274.152611 1.456889 BFGS: 258 14:58:26 -274.165441 1.421658 BFGS: 259 14:58:26 -274.177502 1.382032 BFGS: 260 14:58:27 -274.188785 1.338178 BFGS: 261 14:58:27 -274.199288 1.290769 BFGS: 262 14:58:27 -274.209014 1.240549 BFGS: 263 14:58:27 -274.217973 1.188340 BFGS: 264 14:58:27 -274.226190 1.133867 BFGS: 265 14:58:27 -274.233689 1.078253 BFGS: 266 14:58:27 -274.240505 1.020327 BFGS: 267 14:58:27 -274.246683 0.961515 BFGS: 268 14:58:27 -274.252276 0.900974 BFGS: 269 14:58:27 -274.257348 0.839487 BFGS: 270 14:58:27 -274.261981 0.776452 BFGS: 271 14:58:27 -274.266270 0.712096 BFGS: 272 14:58:27 -274.270336 0.645328 BFGS: 273 14:58:27 -274.274308 0.576186 BFGS: 274 14:58:27 -274.278351 0.507402 BFGS: 275 14:58:27 -274.282673 0.428447 BFGS: 276 14:58:27 -274.287501 0.357585 BFGS: 277 14:58:27 -274.293793 0.232304 BFGS: 278 14:58:27 -274.298701 0.222641 BFGS: 279 14:58:27 -274.304537 0.197960 BFGS: 280 14:58:27 -274.306808 0.172922 BFGS: 281 14:58:27 -274.125004 1.191211 BFGS: 282 14:58:27 -274.236633 6.141967 BFGS: 283 14:58:27 -274.160901 2.977884 BFGS: 284 14:58:28 -274.231191 1.545155 BFGS: 285 14:58:28 -274.280380 1.007666 BFGS: 286 14:58:28 -274.292010 0.834840 BFGS: 287 14:58:28 -274.314852 0.319171 BFGS: 288 14:58:28 -274.316516 0.227361 BFGS: 289 14:58:28 -274.320513 0.325635 BFGS: 290 14:58:28 -274.321742 0.285596 BFGS: 291 14:58:28 -274.323520 0.343085 BFGS: 292 14:58:28 -274.324669 0.267639 BFGS: 293 14:58:28 -274.326318 0.346843 BFGS: 294 14:58:28 -274.327612 0.499075 BFGS: 295 14:58:28 -274.331921 0.785574 BFGS: 296 14:58:28 -274.338758 0.971323 BFGS: 297 14:58:28 -274.346679 1.160355 BFGS: 298 14:58:28 -274.314346 4.605719 BFGS: 299 14:58:28 -274.361242 1.493070 BFGS: 300 14:58:28 -274.380271 0.943312 BFGS: 301 14:58:28 -274.362853 4.774666 BFGS: 302 14:58:28 -274.388497 0.734552 BFGS: 303 14:58:28 -274.393530 0.054446 BFGS: 304 14:58:28 -274.394103 0.270284 BFGS: 305 14:58:28 -274.394546 0.208843 BFGS: 306 14:58:28 -274.394992 0.112687 BFGS: 307 14:58:28 -274.395161 0.107467 BFGS: 308 14:58:28 -274.395316 0.079371 BFGS: 309 14:58:28 -274.395351 0.069579 BFGS: 310 14:58:28 -274.395361 0.060073 BFGS: 311 14:58:28 -274.395367 0.074373 BFGS: 312 14:58:29 -274.395370 0.089850 BFGS: 313 14:58:29 -274.395372 0.108841 BFGS: 314 14:58:29 -274.395373 0.111963 BFGS: 315 14:58:29 -274.395376 0.131213 BFGS: 316 14:58:29 -274.395381 0.145818 BFGS: 317 14:58:29 -274.395398 0.178171 BFGS: 318 14:58:29 -274.395436 0.219968 BFGS: 319 14:58:29 -274.395530 0.274135 BFGS: 320 14:58:29 -274.395717 0.309287 BFGS: 321 14:58:29 -274.395985 0.263595 BFGS: 322 14:58:29 -274.396180 0.130223 BFGS: 323 14:58:29 -274.396235 0.027185 BFGS: 324 14:58:29 -274.396240 0.001700 BFGS: 325 14:58:29 -274.396240 0.000473 BFGS: 326 14:58:29 -274.396240 0.000087 BFGS: 327 14:58:29 -274.396240 0.000016 BFGS: 328 14:58:29 -274.396240 0.000001 BFGS: 329 14:58:29 -274.396240 0.000000 BFGS: 330 14:58:29 -274.396240 0.000000 BFGS: 331 14:58:29 -274.396240 0.000000 Minimization converged after 331 steps. Maximum force component: 2.6604766231898112e-09 eV/Angstrom Maximum stress component: 1.316190796032384e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[9.94235883e-33 0.00000000e+00 7.52032601e-02] [1.00000000e+00 3.27275028e-34 4.24796740e-01] [6.66666667e-01 3.33333333e-01 4.08536593e-01] [6.66666667e-01 3.33333333e-01 7.58130073e-01] [3.33333333e-01 6.66666667e-01 7.41869927e-01] [3.33333333e-01 6.66666667e-01 9.14634065e-02] [0.00000000e+00 1.01119085e-16 9.24796740e-01] [3.88342398e-17 1.01119085e-16 5.75203260e-01] [6.66666667e-01 3.33333333e-01 2.58130073e-01] [6.66666667e-01 3.33333333e-01 9.08536593e-01] [3.33333333e-01 6.66666667e-01 5.91463407e-01] [3.33333333e-01 6.66666667e-01 2.41869927e-01] [8.73373584e-01 6.08957978e-01 2.22709569e-01] [3.91042022e-01 2.64415606e-01 2.22709569e-01] [7.35584394e-01 1.26626416e-01 2.22709569e-01] [6.08957978e-01 8.73373584e-01 2.77290431e-01] [2.64415606e-01 3.91042022e-01 2.77290431e-01] [1.26626416e-01 7.35584394e-01 2.77290431e-01] [5.40040251e-01 9.42291312e-01 5.56042902e-01] [5.77086884e-02 5.97748939e-01 5.56042902e-01] [4.02251061e-01 4.59959749e-01 5.56042902e-01] [2.75624645e-01 2.06706917e-01 6.10623765e-01] [9.31082272e-01 7.24375355e-01 6.10623765e-01] [7.93293083e-01 6.89177275e-02 6.10623765e-01] [2.06706917e-01 2.75624645e-01 8.89376235e-01] [7.24375355e-01 9.31082272e-01 8.89376235e-01] [6.89177275e-02 7.93293083e-01 8.89376235e-01] [9.42291312e-01 5.40040251e-01 9.43957098e-01] [5.97748939e-01 5.77086884e-02 9.43957098e-01] [4.59959749e-01 4.02251061e-01 9.43957098e-01] [1.26626416e-01 3.91042022e-01 7.77290431e-01] [6.08957978e-01 7.35584394e-01 7.77290431e-01] [2.64415606e-01 8.73373584e-01 7.77290431e-01] [3.91042022e-01 1.26626416e-01 7.22709569e-01] [7.35584394e-01 6.08957978e-01 7.22709569e-01] [8.73373584e-01 2.64415606e-01 7.22709569e-01] [7.93293083e-01 7.24375355e-01 1.10623765e-01] [2.75624645e-01 6.89177275e-02 1.10623765e-01] [9.31082272e-01 2.06706917e-01 1.10623765e-01] [5.77086884e-02 4.59959749e-01 5.60429021e-02] [4.02251061e-01 9.42291312e-01 5.60429021e-02] [5.40040251e-01 5.97748939e-01 5.60429021e-02] [4.59959749e-01 5.77086884e-02 4.43957098e-01] [9.42291312e-01 4.02251061e-01 4.43957098e-01] [5.97748939e-01 5.40040251e-01 4.43957098e-01] [7.24375355e-01 7.93293083e-01 3.89376235e-01] [6.89177275e-02 2.75624645e-01 3.89376235e-01] [2.06706917e-01 9.31082272e-01 3.89376235e-01]] cellpar = Cell([[7.849878797880675, 3.0787034186494754e-17, -8.807652929777033e-33], [-3.9249393989403374, 6.798194455593465, 6.441505963631998e-32], [2.818709057093457e-34, 5.394864476662868e-31, 13.353376638255893]]) forces = [[ 6.16494044e-28 -1.06779901e-27 -1.94481009e-09] [ 4.10521919e-44 7.85717885e-41 1.94481009e-09] [-8.80705777e-29 -1.52542715e-28 -1.94481009e-09] [ 2.20176444e-28 7.85726520e-41 1.94481009e-09] [ 3.08247022e-28 -4.57628146e-28 -1.94481009e-09] [ 4.10521919e-44 7.85717885e-41 1.94481009e-09] [ 3.52282311e-28 -4.57628146e-28 1.94481009e-09] [ 3.13751433e-28 -2.86017591e-28 -1.94481009e-09] [-8.80705777e-29 1.52542715e-28 1.94481009e-09] [ 8.80705777e-28 -3.05085430e-28 -1.94481009e-09] [-2.64211733e-28 4.57628146e-28 1.94481009e-09] [ 5.72458755e-28 -7.62713576e-29 -1.94481009e-09] [-2.56023301e-09 6.04696355e-10 -2.66047662e-09] [ 7.56434102e-10 -2.51957501e-09 -2.66047662e-09] [ 1.80379891e-09 1.91487865e-09 -2.66047662e-09] [ 1.80379891e-09 -1.91487865e-09 2.66047662e-09] [-2.56023301e-09 -6.04696355e-10 2.66047662e-09] [ 7.56434102e-10 2.51957501e-09 2.66047662e-09] [-2.56023301e-09 6.04696355e-10 -2.66047662e-09] [ 7.56434102e-10 -2.51957501e-09 -2.66047662e-09] [ 1.80379891e-09 1.91487865e-09 -2.66047662e-09] [ 1.80379891e-09 -1.91487865e-09 2.66047662e-09] [-2.56023301e-09 -6.04696355e-10 2.66047662e-09] [ 7.56434102e-10 2.51957501e-09 2.66047662e-09] [-2.56023301e-09 6.04696355e-10 -2.66047662e-09] [ 7.56434102e-10 -2.51957501e-09 -2.66047662e-09] [ 1.80379891e-09 1.91487865e-09 -2.66047662e-09] [ 1.80379891e-09 -1.91487865e-09 2.66047662e-09] [-2.56023301e-09 -6.04696355e-10 2.66047662e-09] [ 7.56434102e-10 2.51957501e-09 2.66047662e-09] [ 2.56023301e-09 -6.04696355e-10 2.66047662e-09] [-7.56434102e-10 2.51957501e-09 2.66047662e-09] [-1.80379891e-09 -1.91487865e-09 2.66047662e-09] [-1.80379891e-09 1.91487865e-09 -2.66047662e-09] [ 2.56023301e-09 6.04696355e-10 -2.66047662e-09] [-7.56434102e-10 -2.51957501e-09 -2.66047662e-09] [ 2.56023301e-09 -6.04696355e-10 2.66047662e-09] [-7.56434102e-10 2.51957501e-09 2.66047662e-09] [-1.80379891e-09 -1.91487865e-09 2.66047662e-09] [-1.80379891e-09 1.91487865e-09 -2.66047662e-09] [ 2.56023301e-09 6.04696355e-10 -2.66047662e-09] [-7.56434102e-10 -2.51957501e-09 -2.66047662e-09] [ 2.56023301e-09 -6.04696355e-10 2.66047662e-09] [-7.56434102e-10 2.51957501e-09 2.66047662e-09] [-1.80379891e-09 -1.91487865e-09 2.66047662e-09] [-1.80379891e-09 1.91487865e-09 -2.66047662e-09] [ 2.56023301e-09 6.04696355e-10 -2.66047662e-09] [-7.56434102e-10 -2.51957501e-09 -2.66047662e-09]] stress = [ 9.14795393e-11 9.14795393e-11 1.31619080e-10 7.41539795e-31 -4.28128200e-31 2.29859743e-27] energy per atom = -5.716588335334198 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['N', 'N'] representative atom coordinates = [[0. 0. 0.95856322] [0.73361234 0.95011941 0.72314134]] spacegroup = 167 cell = [[9.8146, 0, 0], [-4.9073, 8.4996929279828, 0], [0, 0, 13.4366]] ========================================= Step Time Energy fmax BFGS: 0 14:58:32 495.488431 121.432516 BFGS: 1 14:58:32 252.207631 83.318604 BFGS: 2 14:58:32 109.315409 61.808543 BFGS: 3 14:58:33 37.313528 50.912024 BFGS: 4 14:58:33 -17.284237 52.625985 BFGS: 5 14:58:33 -60.707135 38.719382 BFGS: 6 14:58:33 -95.007668 32.012105 BFGS: 7 14:58:33 -124.701477 25.422785 BFGS: 8 14:58:33 -151.161852 18.210156 BFGS: 9 14:58:33 -167.145181 12.421149 BFGS: 10 14:58:33 -176.395492 7.633763 BFGS: 11 14:58:33 -180.556419 2.886557 BFGS: 12 14:58:33 -181.056864 1.253980 BFGS: 13 14:58:33 -181.208476 1.433499 BFGS: 14 14:58:33 -181.430102 1.644540 BFGS: 15 14:58:33 -181.616836 1.796339 BFGS: 16 14:58:33 -181.800456 2.164556 BFGS: 17 14:58:33 -181.987277 2.436589 BFGS: 18 14:58:33 -182.178150 2.648534 BFGS: 19 14:58:33 -182.372788 2.818995 BFGS: 20 14:58:33 -182.570679 2.957837 BFGS: 21 14:58:33 -182.771262 3.071676 BFGS: 22 14:58:33 -182.974055 3.164862 BFGS: 23 14:58:33 -183.178567 3.240369 BFGS: 24 14:58:33 -183.384382 3.300218 BFGS: 25 14:58:33 -183.591190 3.345894 BFGS: 26 14:58:33 -183.798669 3.378936 BFGS: 27 14:58:33 -184.007090 3.388327 BFGS: 28 14:58:34 -184.215364 3.401769 BFGS: 29 14:58:34 -184.423664 3.408139 BFGS: 30 14:58:34 -184.631691 3.407873 BFGS: 31 14:58:34 -184.839143 3.401659 BFGS: 32 14:58:34 -185.045726 3.389794 BFGS: 33 14:58:34 -185.251226 3.372330 BFGS: 34 14:58:34 -185.455379 3.349975 BFGS: 35 14:58:34 -185.657930 3.323068 BFGS: 36 14:58:34 -185.859910 3.292410 BFGS: 37 14:58:34 -186.073393 3.269847 BFGS: 38 14:58:34 -186.288233 3.234591 BFGS: 39 14:58:34 -186.503013 3.197683 BFGS: 40 14:58:35 -186.717428 3.165353 BFGS: 41 14:58:35 -186.931292 3.140639 BFGS: 42 14:58:35 -187.145306 3.115354 BFGS: 43 14:58:35 -187.359200 3.098033 BFGS: 44 14:58:35 -187.573702 3.083178 BFGS: 45 14:58:36 -187.789066 3.073713 BFGS: 46 14:58:36 -188.006096 3.068253 BFGS: 47 14:58:36 -188.225555 3.067507 BFGS: 48 14:58:36 -188.449183 3.071152 BFGS: 49 14:58:36 -188.679549 3.079757 BFGS: 50 14:58:36 -188.919981 3.091924 BFGS: 51 14:58:36 -189.174663 3.107282 BFGS: 52 14:58:37 -189.448993 3.124914 BFGS: 53 14:58:37 -189.749741 3.143310 BFGS: 54 14:58:37 -190.085604 3.160281 BFGS: 55 14:58:37 -190.468107 3.173545 BFGS: 56 14:58:37 -190.910518 3.178305 BFGS: 57 14:58:37 -191.427129 3.170632 BFGS: 58 14:58:37 -192.033208 3.147257 BFGS: 59 14:58:37 -192.744714 3.104375 BFGS: 60 14:58:37 -193.579878 3.075278 BFGS: 61 14:58:37 -194.594394 2.992894 BFGS: 62 14:58:37 -195.830618 2.873564 BFGS: 63 14:58:37 -197.418810 2.725936 BFGS: 64 14:58:38 -199.546816 3.053944 BFGS: 65 14:58:38 -202.477136 3.563940 BFGS: 66 14:58:38 -206.493198 4.104886 BFGS: 67 14:58:38 -211.743405 4.525745 BFGS: 68 14:58:38 -217.644129 4.930595 BFGS: 69 14:58:38 -224.126906 4.106600 BFGS: 70 14:58:38 -226.358182 3.406484 BFGS: 71 14:58:38 -227.850449 2.737327 BFGS: 72 14:58:38 -228.953016 2.060893 BFGS: 73 14:58:38 -229.703516 1.410125 BFGS: 74 14:58:38 -230.162057 1.058715 BFGS: 75 14:58:38 -230.400237 0.883478 BFGS: 76 14:58:38 -230.491660 1.056266 BFGS: 77 14:58:38 -230.522749 1.037883 BFGS: 78 14:58:38 -230.570912 0.913326 BFGS: 79 14:58:38 -230.622028 0.751033 BFGS: 80 14:58:38 -230.675343 0.583396 BFGS: 81 14:58:39 -230.729513 0.470822 BFGS: 82 14:58:39 -230.783404 0.484515 BFGS: 83 14:58:39 -230.836469 0.490778 BFGS: 84 14:58:39 -230.888398 0.492248 BFGS: 85 14:58:39 -230.939135 0.490512 BFGS: 86 14:58:39 -230.988684 0.486780 BFGS: 87 14:58:39 -231.037134 0.481721 BFGS: 88 14:58:39 -231.084571 0.475820 BFGS: 89 14:58:39 -231.131135 0.469428 BFGS: 90 14:58:39 -231.176918 0.462775 BFGS: 91 14:58:39 -231.222025 0.495640 BFGS: 92 14:58:39 -231.266586 0.540382 BFGS: 93 14:58:39 -231.310676 0.580492 BFGS: 94 14:58:39 -231.354423 0.616913 BFGS: 95 14:58:39 -231.397908 0.649985 BFGS: 96 14:58:39 -231.441222 0.680532 BFGS: 97 14:58:39 -231.484449 0.708856 BFGS: 98 14:58:39 -231.527670 0.735214 BFGS: 99 14:58:39 -231.570957 0.760005 BFGS: 100 14:58:39 -231.614373 0.783249 BFGS: 101 14:58:40 -231.657963 0.805683 BFGS: 102 14:58:40 -231.701772 0.826918 BFGS: 103 14:58:40 -231.745855 0.847409 BFGS: 104 14:58:40 -231.791830 0.867943 BFGS: 105 14:58:40 -231.844735 0.900033 BFGS: 106 14:58:40 -231.899067 0.970382 BFGS: 107 14:58:40 -231.955411 1.001941 BFGS: 108 14:58:40 -232.013740 0.974510 BFGS: 109 14:58:40 -232.069628 0.921222 BFGS: 110 14:58:40 -232.146179 0.987683 BFGS: 111 14:58:40 -232.221719 1.040104 BFGS: 112 14:58:40 -232.300919 1.075794 BFGS: 113 14:58:40 -232.382881 1.100276 BFGS: 114 14:58:40 -232.468350 1.115317 BFGS: 115 14:58:41 -232.557683 1.123710 BFGS: 116 14:58:41 -232.651141 1.126901 BFGS: 117 14:58:41 -232.748811 1.126501 BFGS: 118 14:58:41 -232.850749 1.123311 BFGS: 119 14:58:41 -232.956968 1.118248 BFGS: 120 14:58:42 -233.067443 1.111851 BFGS: 121 14:58:42 -233.182144 1.104809 BFGS: 122 14:58:42 -233.300998 1.097254 BFGS: 123 14:58:42 -233.423941 1.089669 BFGS: 124 14:58:42 -233.550862 1.081783 BFGS: 125 14:58:42 -233.681758 1.073571 BFGS: 126 14:58:42 -233.816645 1.065241 BFGS: 127 14:58:43 -233.955562 1.056684 BFGS: 128 14:58:43 -234.098672 1.048606 BFGS: 129 14:58:43 -234.246213 1.040839 BFGS: 130 14:58:43 -234.398639 1.033441 BFGS: 131 14:58:43 -234.556499 1.026320 BFGS: 132 14:58:43 -234.720434 1.019309 BFGS: 133 14:58:44 -234.891155 1.013014 BFGS: 134 14:58:44 -235.069405 1.007299 BFGS: 135 14:58:44 -235.255929 1.001962 BFGS: 136 14:58:44 -235.451517 0.996338 BFGS: 137 14:58:44 -235.655595 0.990790 BFGS: 138 14:58:44 -235.875032 1.026269 BFGS: 139 14:58:45 -236.115250 1.079748 BFGS: 140 14:58:45 -236.377481 1.134689 BFGS: 141 14:58:45 -236.662891 1.191046 BFGS: 142 14:58:45 -236.972638 1.248674 BFGS: 143 14:58:45 -237.307656 1.307474 BFGS: 144 14:58:46 -237.668706 1.367493 BFGS: 145 14:58:46 -238.056255 1.428546 BFGS: 146 14:58:46 -238.472832 1.503607 BFGS: 147 14:58:46 -238.926430 1.577589 BFGS: 148 14:58:47 -239.415614 1.650723 BFGS: 149 14:58:47 -239.939058 1.722903 BFGS: 150 14:58:47 -240.494576 1.793251 BFGS: 151 14:58:47 -241.079182 1.861336 BFGS: 152 14:58:47 -241.689404 1.926436 BFGS: 153 14:58:48 -242.321124 1.988668 BFGS: 154 14:58:48 -242.969595 2.046844 BFGS: 155 14:58:48 -243.630031 2.102753 BFGS: 156 14:58:48 -244.298406 2.157946 BFGS: 157 14:58:48 -244.971511 2.212754 BFGS: 158 14:58:48 -245.646471 2.267550 BFGS: 159 14:58:48 -246.321010 2.322505 BFGS: 160 14:58:49 -246.993040 2.378396 BFGS: 161 14:58:49 -247.661466 2.436557 BFGS: 162 14:58:49 -248.326058 2.496437 BFGS: 163 14:58:49 -248.987009 2.556937 BFGS: 164 14:58:49 -249.643533 2.617840 BFGS: 165 14:58:49 -250.295399 2.679375 BFGS: 166 14:58:49 -250.942140 2.740712 BFGS: 167 14:58:50 -251.583701 2.801327 BFGS: 168 14:58:50 -252.221444 2.895980 BFGS: 169 14:58:50 -252.873791 3.028492 BFGS: 170 14:58:50 -253.546642 3.144325 BFGS: 171 14:58:50 -254.227625 3.251945 BFGS: 172 14:58:50 -254.915003 3.353239 BFGS: 173 14:58:50 -255.607425 3.448714 BFGS: 174 14:58:50 -256.303260 3.537817 BFGS: 175 14:58:50 -257.000662 3.620560 BFGS: 176 14:58:51 -257.697974 3.696283 BFGS: 177 14:58:51 -258.393211 3.764400 BFGS: 178 14:58:51 -259.084544 3.824388 BFGS: 179 14:58:51 -259.770241 3.875936 BFGS: 180 14:58:51 -260.450126 3.918452 BFGS: 181 14:58:51 -261.121716 3.957242 BFGS: 182 14:58:51 -261.740783 3.960498 BFGS: 183 14:58:52 -262.495981 6.359773 BFGS: 184 14:58:52 -263.054993 6.084133 BFGS: 185 14:58:52 -263.614201 5.633295 BFGS: 186 14:58:52 -264.185579 5.476713 BFGS: 187 14:58:52 -264.755357 5.411886 BFGS: 188 14:58:53 -265.320825 5.395189 BFGS: 189 14:58:53 -265.884883 5.571886 BFGS: 190 14:58:53 -266.431430 5.433659 BFGS: 191 14:58:53 -266.979573 5.523817 BFGS: 192 14:58:53 -267.516991 5.574185 BFGS: 193 14:58:53 -268.048590 5.733614 BFGS: 194 14:58:54 -268.568876 5.913437 BFGS: 195 14:58:54 -269.078561 6.166036 BFGS: 196 14:58:54 -269.576397 6.478327 BFGS: 197 14:58:54 -270.060397 6.787657 BFGS: 198 14:58:54 -270.533679 7.073200 BFGS: 199 14:58:54 -271.002419 7.189133 BFGS: 200 14:58:54 -271.475832 6.747705 BFGS: 201 14:58:55 -271.982606 4.259527 BFGS: 202 14:58:55 -272.622228 3.243458 BFGS: 203 14:58:55 -273.299267 3.289879 BFGS: 204 14:58:55 -273.960191 3.341435 BFGS: 205 14:58:55 -274.588195 3.931444 BFGS: 206 14:58:55 -274.227914 2.014008 BFGS: 207 14:58:56 -274.445697 1.730212 BFGS: 208 14:58:56 -274.638815 1.523014 BFGS: 209 14:58:56 -274.858601 3.222910 BFGS: 210 14:58:56 -275.039541 3.652379 BFGS: 211 14:58:56 -275.276071 3.972643 BFGS: 212 14:58:56 -275.514095 3.470550 BFGS: 213 14:58:57 -275.524227 7.000681 BFGS: 214 14:58:57 -275.720647 2.176814 BFGS: 215 14:58:57 -275.759086 0.994997 BFGS: 216 14:58:57 -275.765067 0.580855 BFGS: 217 14:58:57 -275.768855 0.632385 BFGS: 218 14:58:57 -275.775819 0.813524 BFGS: 219 14:58:57 -275.780113 0.926304 BFGS: 220 14:58:57 -275.783471 1.003726 BFGS: 221 14:58:57 -275.787267 1.101395 BFGS: 222 14:58:57 -275.791386 1.082089 BFGS: 223 14:58:57 -275.812281 0.935964 BFGS: 224 14:58:57 -275.817198 0.825626 BFGS: 225 14:58:57 -275.827230 0.736330 BFGS: 226 14:58:57 -275.835745 0.728150 BFGS: 227 14:58:57 -275.843478 0.756917 BFGS: 228 14:58:57 -275.850258 0.817075 BFGS: 229 14:58:57 -275.855767 0.976225 BFGS: 230 14:58:57 -275.858098 1.039602 BFGS: 231 14:58:57 -275.861023 1.166761 BFGS: 232 14:58:57 -275.862898 1.217662 BFGS: 233 14:58:57 -275.871223 1.366456 BFGS: 234 14:58:57 -275.885905 1.501817 BFGS: 235 14:58:57 -275.919898 1.629076 BFGS: 236 14:58:57 -275.965545 1.598850 BFGS: 237 14:58:57 -275.999812 1.437282 BFGS: 238 14:58:57 -276.024726 1.180155 BFGS: 239 14:58:57 -276.033715 0.898173 BFGS: 240 14:58:57 -276.034328 0.865226 BFGS: 241 14:58:58 -276.034675 0.855551 BFGS: 242 14:58:58 -276.034776 0.859525 BFGS: 243 14:58:58 -276.034969 0.875613 BFGS: 244 14:58:58 -276.035140 0.885216 BFGS: 245 14:58:58 -276.035894 0.912846 BFGS: 246 14:58:58 -276.037619 0.952360 BFGS: 247 14:58:58 -276.042373 1.019914 BFGS: 248 14:58:58 -276.054521 1.126224 BFGS: 249 14:58:58 -276.075002 1.225558 BFGS: 250 14:58:58 -276.100158 1.296575 BFGS: 251 14:58:58 -276.129080 1.349072 BFGS: 252 14:58:58 -276.160747 1.388854 BFGS: 253 14:58:58 -276.194530 1.419314 BFGS: 254 14:58:58 -276.229946 1.442453 BFGS: 255 14:58:58 -276.266706 1.459649 BFGS: 256 14:58:58 -276.304635 1.471651 BFGS: 257 14:58:58 -276.343485 1.479223 BFGS: 258 14:58:58 -276.383120 1.482883 BFGS: 259 14:58:58 -276.423326 1.482692 BFGS: 260 14:58:58 -276.464034 1.479189 BFGS: 261 14:58:58 -276.505118 1.472770 BFGS: 262 14:58:58 -276.546465 1.463174 BFGS: 263 14:58:58 -276.587997 1.451190 BFGS: 264 14:58:58 -276.629599 1.436832 BFGS: 265 14:58:59 -276.671199 1.420035 BFGS: 266 14:58:59 -276.712699 1.401401 BFGS: 267 14:58:59 -276.753996 1.380650 BFGS: 268 14:58:59 -276.795048 1.357993 BFGS: 269 14:58:59 -276.835776 1.333957 BFGS: 270 14:58:59 -276.876049 1.308040 BFGS: 271 14:58:59 -276.915872 1.280548 BFGS: 272 14:58:59 -276.955164 1.251465 BFGS: 273 14:58:59 -276.993850 1.221182 BFGS: 274 14:58:59 -277.031875 1.189345 BFGS: 275 14:59:00 -277.069160 1.156059 BFGS: 276 14:59:00 -277.105666 1.121435 BFGS: 277 14:59:00 -277.141308 1.085738 BFGS: 278 14:59:00 -277.175991 1.047916 BFGS: 279 14:59:00 -277.209607 1.010434 BFGS: 280 14:59:00 -277.242036 0.971550 BFGS: 281 14:59:00 -277.273237 0.931915 BFGS: 282 14:59:00 -277.303104 0.892446 BFGS: 283 14:59:00 -277.331588 0.851416 BFGS: 284 14:59:00 -277.358673 0.811016 BFGS: 285 14:59:01 -277.384350 0.769621 BFGS: 286 14:59:01 -277.408595 0.728281 BFGS: 287 14:59:01 -277.431360 0.685815 BFGS: 288 14:59:01 -277.452661 0.644497 BFGS: 289 14:59:01 -277.472448 0.599693 BFGS: 290 14:59:01 -277.490746 0.559020 BFGS: 291 14:59:01 -277.507411 0.510044 BFGS: 292 14:59:01 -277.522524 0.471290 BFGS: 293 14:59:01 -277.533533 0.339292 BFGS: 294 14:59:02 -277.545202 0.388729 BFGS: 295 14:59:02 -277.554226 0.332658 BFGS: 296 14:59:02 -277.562148 0.278898 BFGS: 297 14:59:02 -277.568502 0.226831 BFGS: 298 14:59:02 -277.573232 0.164574 BFGS: 299 14:59:02 -277.576222 0.100841 BFGS: 300 14:59:02 -277.577355 0.018338 BFGS: 301 14:59:02 -277.577385 0.009459 BFGS: 302 14:59:03 -277.577431 0.037865 BFGS: 303 14:59:03 -277.577845 0.166089 BFGS: 304 14:59:03 -277.579869 0.748589 BFGS: 305 14:59:03 -277.583468 0.887644 BFGS: 306 14:59:03 -277.268007 2.585255 BFGS: 307 14:59:03 -276.972069 0.689574 BFGS: 308 14:59:03 -277.138856 3.165723 BFGS: 309 14:59:03 -277.531923 1.352233 BFGS: 310 14:59:03 -277.482206 2.235308 BFGS: 311 14:59:04 -277.549998 0.636249 BFGS: 312 14:59:04 -277.552020 0.272096 BFGS: 313 14:59:04 -277.553040 0.246019 BFGS: 314 14:59:04 -277.553276 0.278477 BFGS: 315 14:59:04 -277.554183 0.446405 BFGS: 316 14:59:04 -277.554771 0.320220 BFGS: 317 14:59:04 -277.555289 0.180690 BFGS: 318 14:59:05 -277.555650 0.103344 BFGS: 319 14:59:05 -277.556332 0.114957 BFGS: 320 14:59:05 -277.568144 1.079984 BFGS: 321 14:59:05 -277.548384 4.892409 BFGS: 322 14:59:05 -277.572534 0.949277 BFGS: 323 14:59:05 -277.576578 0.577918 BFGS: 324 14:59:05 -277.576859 0.806019 BFGS: 325 14:59:06 -277.578069 0.147197 BFGS: 326 14:59:06 -277.578126 0.131627 BFGS: 327 14:59:06 -277.578149 0.118470 BFGS: 328 14:59:06 -277.578168 0.098055 BFGS: 329 14:59:06 -277.578176 0.088405 BFGS: 330 14:59:06 -277.578182 0.081057 BFGS: 331 14:59:07 -277.578183 0.081739 BFGS: 332 14:59:07 -277.578184 0.083963 BFGS: 333 14:59:07 -277.578185 0.085684 BFGS: 334 14:59:07 -277.578190 0.089563 BFGS: 335 14:59:07 -277.578203 0.095269 BFGS: 336 14:59:07 -277.578235 0.105145 BFGS: 337 14:59:08 -277.578320 0.137744 BFGS: 338 14:59:08 -277.578539 0.215100 BFGS: 339 14:59:08 -277.579094 0.332016 BFGS: 340 14:59:08 -277.580440 0.494699 BFGS: 341 14:59:08 -277.583351 0.673715 BFGS: 342 14:59:09 -277.588313 0.766803 BFGS: 343 14:59:09 -277.593624 0.639954 BFGS: 344 14:59:09 -277.596336 0.297522 BFGS: 345 14:59:09 -277.596811 0.037445 BFGS: 346 14:59:09 -277.596844 0.004422 BFGS: 347 14:59:10 -277.596845 0.001401 BFGS: 348 14:59:10 -277.596845 0.000251 BFGS: 349 14:59:10 -277.596845 0.000025 BFGS: 350 14:59:10 -277.596845 0.000002 BFGS: 351 14:59:10 -277.596845 0.000001 BFGS: 352 14:59:10 -277.596845 0.000000 BFGS: 353 14:59:11 -277.596845 0.000000 BFGS: 354 14:59:11 -277.596845 0.000000 BFGS: 355 14:59:11 -277.596845 0.000000 BFGS: 356 14:59:11 -277.596845 0.000000 Minimization converged after 356 steps. Maximum force component: 4.126018234105328e-09 eV/Angstrom Maximum stress component: 6.394986124265151e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N'] basis = [[4.32995099e-18 8.65990197e-18 9.24901198e-01] [4.04180308e-17 9.58354518e-17 5.75098802e-01] [6.66666667e-01 3.33333333e-01 2.58234531e-01] [6.66666667e-01 3.33333333e-01 9.08432136e-01] [3.33333333e-01 6.66666667e-01 5.91567864e-01] [3.33333333e-01 6.66666667e-01 2.41765469e-01] [1.79897864e-16 3.04826159e-16 7.50988024e-02] [1.43809785e-16 2.17650610e-16 4.24901198e-01] [6.66666667e-01 3.33333333e-01 4.08432136e-01] [6.66666667e-01 3.33333333e-01 7.58234531e-01] [3.33333333e-01 6.66666667e-01 7.41765469e-01] [3.33333333e-01 6.66666667e-01 9.15678643e-02] [6.10553149e-01 8.73219422e-01 7.81191378e-01] [1.26780578e-01 7.37333727e-01 7.81191378e-01] [2.62666273e-01 3.89446851e-01 7.81191378e-01] [8.73219422e-01 6.10553149e-01 7.18808622e-01] [7.37333727e-01 1.26780578e-01 7.18808622e-01] [3.89446851e-01 2.62666273e-01 7.18808622e-01] [2.77219815e-01 2.06552755e-01 1.14524711e-01] [7.93447245e-01 7.06670601e-02 1.14524711e-01] [9.29332940e-01 7.22780185e-01 1.14524711e-01] [5.39886089e-01 9.43886482e-01 5.21419555e-02] [4.04000393e-01 4.60113911e-01 5.21419555e-02] [5.61135179e-02 5.95999607e-01 5.21419555e-02] [9.43886482e-01 5.39886089e-01 4.47858044e-01] [4.60113911e-01 4.04000393e-01 4.47858044e-01] [5.95999607e-01 5.61135179e-02 4.47858044e-01] [2.06552755e-01 2.77219815e-01 3.85475289e-01] [7.06670601e-02 7.93447245e-01 3.85475289e-01] [7.22780185e-01 9.29332940e-01 3.85475289e-01] [3.89446851e-01 1.26780578e-01 2.18808622e-01] [8.73219422e-01 2.62666273e-01 2.18808622e-01] [7.37333727e-01 6.10553149e-01 2.18808622e-01] [1.26780578e-01 3.89446851e-01 2.81191378e-01] [2.62666273e-01 8.73219422e-01 2.81191378e-01] [6.10553149e-01 7.37333727e-01 2.81191378e-01] [5.61135179e-02 4.60113911e-01 5.52141956e-01] [5.39886089e-01 5.95999607e-01 5.52141956e-01] [4.04000393e-01 9.43886482e-01 5.52141956e-01] [7.93447245e-01 7.22780185e-01 6.14524711e-01] [9.29332940e-01 2.06552755e-01 6.14524711e-01] [2.77219815e-01 7.06670601e-02 6.14524711e-01] [7.22780185e-01 7.93447245e-01 8.85475289e-01] [2.06552755e-01 9.29332940e-01 8.85475289e-01] [7.06670601e-02 2.77219815e-01 8.85475289e-01] [4.60113911e-01 5.61135179e-02 9.47858044e-01] [5.95999607e-01 5.39886089e-01 9.47858044e-01] [9.43886482e-01 4.04000393e-01 9.47858044e-01]] cellpar = Cell([[7.761007388987965, 4.142254103829321e-16, 4.84970095616301e-17], [-3.8805036944939815, 6.721229557822225, -1.2716777211624597e-17], [7.092172594736166e-16, 1.2696386930504668e-15, 13.369908872689093]]) forces = [[-2.18127735e-25 -3.92193651e-25 -4.12601823e-09] [ 2.17779441e-25 3.92721506e-25 4.12601823e-09] [-2.18258346e-25 -3.92269059e-25 -4.12601823e-09] [ 2.17561758e-25 3.92570691e-25 4.12601823e-09] [-2.18432493e-25 -3.92570691e-25 -4.12601823e-09] [ 2.18519566e-25 3.92118244e-25 4.12601823e-09] [ 2.17561758e-25 3.92269059e-25 4.12601823e-09] [-2.17910052e-25 -3.92570691e-25 -4.12601823e-09] [ 2.17605294e-25 3.92495283e-25 4.12601823e-09] [-2.17779441e-25 -3.92721506e-25 -4.12601823e-09] [ 2.17997125e-25 3.92419875e-25 4.12601823e-09] [-2.17910052e-25 -3.92118244e-25 -4.12601823e-09] [ 1.38375922e-11 -3.32463020e-10 2.07972736e-10] [ 2.81002625e-10 1.78215217e-10 2.07972736e-10] [-2.94840218e-10 1.54247804e-10 2.07972736e-10] [-2.94840218e-10 -1.54247804e-10 -2.07972736e-10] [ 1.38375922e-11 3.32463020e-10 -2.07972736e-10] [ 2.81002625e-10 -1.78215217e-10 -2.07972736e-10] [ 1.38375922e-11 -3.32463020e-10 2.07972736e-10] [ 2.81002625e-10 1.78215217e-10 2.07972736e-10] [-2.94840218e-10 1.54247804e-10 2.07972736e-10] [-2.94840218e-10 -1.54247804e-10 -2.07972736e-10] [ 1.38375922e-11 3.32463020e-10 -2.07972736e-10] [ 2.81002625e-10 -1.78215217e-10 -2.07972736e-10] [ 1.38375922e-11 -3.32463020e-10 2.07972736e-10] [ 2.81002625e-10 1.78215217e-10 2.07972736e-10] [-2.94840218e-10 1.54247804e-10 2.07972736e-10] [-2.94840218e-10 -1.54247804e-10 -2.07972736e-10] [ 1.38375922e-11 3.32463020e-10 -2.07972736e-10] [ 2.81002625e-10 -1.78215217e-10 -2.07972736e-10] [-1.38375922e-11 3.32463020e-10 -2.07972736e-10] [-2.81002625e-10 -1.78215217e-10 -2.07972736e-10] [ 2.94840218e-10 -1.54247804e-10 -2.07972736e-10] [ 2.94840218e-10 1.54247804e-10 2.07972736e-10] [-1.38375922e-11 -3.32463020e-10 2.07972736e-10] [-2.81002625e-10 1.78215217e-10 2.07972736e-10] [-1.38375922e-11 3.32463020e-10 -2.07972736e-10] [-2.81002625e-10 -1.78215217e-10 -2.07972736e-10] [ 2.94840218e-10 -1.54247804e-10 -2.07972736e-10] [ 2.94840218e-10 1.54247804e-10 2.07972736e-10] [-1.38375922e-11 -3.32463020e-10 2.07972736e-10] [-2.81002625e-10 1.78215217e-10 2.07972736e-10] [-1.38375922e-11 3.32463020e-10 -2.07972736e-10] [-2.81002625e-10 -1.78215217e-10 -2.07972736e-10] [ 2.94840218e-10 -1.54247804e-10 -2.07972736e-10] [ 2.94840218e-10 1.54247804e-10 2.07972736e-10] [-1.38375922e-11 -3.32463020e-10 2.07972736e-10] [-2.81002625e-10 1.78215217e-10 2.07972736e-10]] stress = [ 7.91425716e-12 7.91425716e-12 -6.39498612e-11 5.92619899e-26 2.07283186e-26 -1.48559818e-27] energy per atom = -5.783267608777661 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0