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 10:51:10 495.750095 121.368533 BFGS: 1 10:51:10 253.026886 83.013698 BFGS: 2 10:51:11 110.698599 61.130017 BFGS: 3 10:51:11 36.803235 49.611285 BFGS: 4 10:51:11 -15.460857 47.939525 BFGS: 5 10:51:11 -54.694916 34.715444 BFGS: 6 10:51:12 -85.987033 28.648374 BFGS: 7 10:51:12 -110.426319 23.763409 BFGS: 8 10:51:12 -129.737736 19.425387 BFGS: 9 10:51:13 -144.910732 15.473832 BFGS: 10 10:51:13 -156.592093 11.814848 BFGS: 11 10:51:14 -165.225345 8.414389 BFGS: 12 10:51:14 -171.106471 5.147736 BFGS: 13 10:51:14 -174.377223 1.980117 BFGS: 14 10:51:15 -175.030269 1.057419 BFGS: 15 10:51:15 -175.117779 1.092753 BFGS: 16 10:51:15 -175.293807 1.113339 BFGS: 17 10:51:16 -175.456972 1.102000 BFGS: 18 10:51:16 -175.622916 1.076175 BFGS: 19 10:51:17 -175.790945 1.071980 BFGS: 20 10:51:17 -175.957243 1.078847 BFGS: 21 10:51:18 -176.121071 1.118475 BFGS: 22 10:51:18 -176.282033 1.149517 BFGS: 23 10:51:19 -176.440343 1.175266 BFGS: 24 10:51:19 -176.597101 1.211603 BFGS: 25 10:51:19 -176.760832 1.241792 BFGS: 26 10:51:20 -176.925414 1.270865 BFGS: 27 10:51:20 -177.090971 1.298258 BFGS: 28 10:51:20 -177.257699 1.323875 BFGS: 29 10:51:21 -177.425635 1.347096 BFGS: 30 10:51:21 -177.594812 1.367464 BFGS: 31 10:51:22 -177.765157 1.384461 BFGS: 32 10:51:22 -177.936479 1.396872 BFGS: 33 10:51:23 -178.115251 1.429676 BFGS: 34 10:51:23 -178.304164 1.470687 BFGS: 35 10:51:24 -178.503760 1.507405 BFGS: 36 10:51:24 -178.712552 1.541893 BFGS: 37 10:51:24 -178.929274 1.573337 BFGS: 38 10:51:25 -179.152058 1.598763 BFGS: 39 10:51:25 -179.377893 1.618067 BFGS: 40 10:51:26 -179.604929 1.631951 BFGS: 41 10:51:26 -179.831647 1.639811 BFGS: 42 10:51:26 -180.057430 1.641825 BFGS: 43 10:51:27 -180.281710 1.638189 BFGS: 44 10:51:27 -180.503903 1.629406 BFGS: 45 10:51:28 -180.728463 1.648274 BFGS: 46 10:51:28 -180.970192 1.654495 BFGS: 47 10:51:29 -181.215575 1.644926 BFGS: 48 10:51:29 -181.459860 1.632907 BFGS: 49 10:51:30 -181.701228 1.619220 BFGS: 50 10:51:30 -181.939875 1.603701 BFGS: 51 10:51:30 -182.175910 1.586099 BFGS: 52 10:51:31 -182.409357 1.580044 BFGS: 53 10:51:31 -182.640147 1.585407 BFGS: 54 10:51:32 -182.868184 1.587920 BFGS: 55 10:51:32 -183.093301 1.587645 BFGS: 56 10:51:33 -183.315364 1.584553 BFGS: 57 10:51:33 -183.534236 1.579006 BFGS: 58 10:51:34 -183.749765 1.570817 BFGS: 59 10:51:34 -183.961947 1.560241 BFGS: 60 10:51:34 -184.170753 1.547599 BFGS: 61 10:51:35 -184.376181 1.533089 BFGS: 62 10:51:35 -184.578300 1.517030 BFGS: 63 10:51:36 -184.778354 1.515708 BFGS: 64 10:51:36 -184.974913 1.501982 BFGS: 65 10:51:37 -185.168740 1.486304 BFGS: 66 10:51:37 -185.359878 1.469013 BFGS: 67 10:51:38 -185.548332 1.450329 BFGS: 68 10:51:38 -185.734065 1.430206 BFGS: 69 10:51:39 -185.917035 1.408835 BFGS: 70 10:51:39 -186.097151 1.385765 BFGS: 71 10:51:40 -186.274370 1.361172 BFGS: 72 10:51:40 -186.449521 1.351944 BFGS: 73 10:51:41 -186.632380 1.339147 BFGS: 74 10:51:41 -186.815272 1.325899 BFGS: 75 10:51:42 -186.998265 1.312199 BFGS: 76 10:51:42 -187.181433 1.298122 BFGS: 77 10:51:43 -187.364813 1.283344 BFGS: 78 10:51:43 -187.548395 1.267893 BFGS: 79 10:51:44 -187.732168 1.251910 BFGS: 80 10:51:44 -187.916101 1.235207 BFGS: 81 10:51:45 -188.100157 1.217809 BFGS: 82 10:51:45 -188.284296 1.199998 BFGS: 83 10:51:46 -188.468479 1.181750 BFGS: 84 10:51:46 -188.652624 1.162857 BFGS: 85 10:51:47 -188.836772 1.144202 BFGS: 86 10:51:47 -189.021017 1.126996 BFGS: 87 10:51:48 -189.205588 1.137859 BFGS: 88 10:51:48 -189.390778 1.150974 BFGS: 89 10:51:49 -189.576565 1.169718 BFGS: 90 10:51:49 -189.763697 1.181160 BFGS: 91 10:51:50 -189.953007 1.196954 BFGS: 92 10:51:50 -190.145120 1.214427 BFGS: 93 10:51:51 -190.340562 1.233165 BFGS: 94 10:51:51 -190.540029 1.252621 BFGS: 95 10:51:52 -190.744547 1.273229 BFGS: 96 10:51:52 -190.955286 1.295093 BFGS: 97 10:51:52 -191.173583 1.318240 BFGS: 98 10:51:53 -191.400842 1.343009 BFGS: 99 10:51:53 -191.638626 1.369916 BFGS: 100 10:51:54 -191.888741 1.398928 BFGS: 101 10:51:54 -192.153067 1.430469 BFGS: 102 10:51:55 -192.433671 1.464439 BFGS: 103 10:51:55 -192.732784 1.501197 BFGS: 104 10:51:56 -193.053018 1.540764 BFGS: 105 10:51:56 -193.397323 1.583687 BFGS: 106 10:51:57 -193.768049 1.645337 BFGS: 107 10:51:57 -194.174514 1.699915 BFGS: 108 10:51:58 -194.618793 1.762181 BFGS: 109 10:51:58 -195.118925 1.844831 BFGS: 110 10:51:58 -195.703361 1.959217 BFGS: 111 10:51:59 -196.414886 2.118406 BFGS: 112 10:51:59 -197.319465 2.338734 BFGS: 113 10:52:00 -198.517908 2.638505 BFGS: 114 10:52:00 -200.157071 3.034299 BFGS: 115 10:52:01 -202.424741 3.503330 BFGS: 116 10:52:01 -205.327237 4.028018 BFGS: 117 10:52:01 -208.885854 4.470830 BFGS: 118 10:52:02 -213.049074 4.913281 BFGS: 119 10:52:02 -217.486675 5.108383 BFGS: 120 10:52:03 -222.079434 4.568955 BFGS: 121 10:52:03 -224.843843 3.934256 BFGS: 122 10:52:04 -226.567034 3.433435 BFGS: 123 10:52:04 -227.843759 3.011036 BFGS: 124 10:52:04 -228.880115 2.615861 BFGS: 125 10:52:05 -229.746627 2.223237 BFGS: 126 10:52:05 -230.468293 1.824963 BFGS: 127 10:52:06 -231.053101 1.504723 BFGS: 128 10:52:06 -231.503489 1.216846 BFGS: 129 10:52:07 -231.823458 0.929500 BFGS: 130 10:52:07 -232.021297 0.648559 BFGS: 131 10:52:08 -232.115770 0.397818 BFGS: 132 10:52:08 -232.151581 0.452348 BFGS: 133 10:52:09 -232.209843 0.696132 BFGS: 134 10:52:09 -232.289221 0.869467 BFGS: 135 10:52:10 -232.384678 1.005223 BFGS: 136 10:52:10 -232.482654 1.126737 BFGS: 137 10:52:11 -232.586113 1.242331 BFGS: 138 10:52:11 -232.697921 1.350717 BFGS: 139 10:52:12 -232.821190 1.544904 BFGS: 140 10:52:12 -232.959280 1.728561 BFGS: 141 10:52:13 -233.114892 1.896966 BFGS: 142 10:52:14 -233.289828 2.048470 BFGS: 143 10:52:14 -233.486647 2.180504 BFGS: 144 10:52:14 -233.705570 2.207589 BFGS: 145 10:52:15 -233.950944 2.360321 BFGS: 146 10:52:15 -234.222494 2.457693 BFGS: 147 10:52:16 -234.530194 2.534434 BFGS: 148 10:52:16 -234.894185 2.581279 BFGS: 149 10:52:17 -235.314573 2.605065 BFGS: 150 10:52:17 -235.789807 2.609584 BFGS: 151 10:52:18 -236.316594 2.599409 BFGS: 152 10:52:18 -236.893668 2.576340 BFGS: 153 10:52:19 -237.528775 2.541309 BFGS: 154 10:52:19 -238.211193 2.492072 BFGS: 155 10:52:20 -238.930306 2.429886 BFGS: 156 10:52:20 -239.674507 2.357921 BFGS: 157 10:52:21 -240.431591 2.276943 BFGS: 158 10:52:22 -241.189639 2.188257 BFGS: 159 10:52:23 -241.936661 2.092148 BFGS: 160 10:52:24 -242.667122 1.993334 BFGS: 161 10:52:25 -243.376597 1.890251 BFGS: 162 10:52:26 -244.061023 1.782043 BFGS: 163 10:52:27 -244.718447 1.866418 BFGS: 164 10:52:27 -245.349075 2.022558 BFGS: 165 10:52:28 -245.953647 2.177854 BFGS: 166 10:52:29 -246.533565 2.332082 BFGS: 167 10:52:30 -247.090412 2.485535 BFGS: 168 10:52:31 -247.625799 2.637108 BFGS: 169 10:52:31 -248.140861 2.784835 BFGS: 170 10:52:32 -248.636443 2.928997 BFGS: 171 10:52:33 -249.113659 3.069046 BFGS: 172 10:52:34 -249.576151 3.239900 BFGS: 173 10:52:35 -250.032038 3.405766 BFGS: 174 10:52:36 -250.483955 3.616351 BFGS: 175 10:52:36 -250.939127 3.796672 BFGS: 176 10:52:37 -251.392710 3.970125 BFGS: 177 10:52:38 -251.843413 4.136915 BFGS: 178 10:52:39 -252.290567 4.296739 BFGS: 179 10:52:40 -252.733515 4.449713 BFGS: 180 10:52:40 -253.171690 4.595125 BFGS: 181 10:52:41 -253.604594 4.732266 BFGS: 182 10:52:42 -254.070720 5.583153 BFGS: 183 10:52:42 -254.493555 6.089614 BFGS: 184 10:52:43 -254.881427 6.404302 BFGS: 185 10:52:44 -255.249426 6.408721 BFGS: 186 10:52:44 -255.609252 5.544076 BFGS: 187 10:52:45 -255.963502 5.678102 BFGS: 188 10:52:46 -256.263945 5.630023 BFGS: 189 10:52:46 -256.856774 5.485501 BFGS: 190 10:52:47 -257.376621 5.296954 BFGS: 191 10:52:48 -257.821162 5.445135 BFGS: 192 10:52:48 -258.305245 5.434793 BFGS: 193 10:52:49 -258.788382 5.045470 BFGS: 194 10:52:50 -259.291829 5.205720 BFGS: 195 10:52:50 -259.785533 5.367347 BFGS: 196 10:52:51 -260.284732 5.382651 BFGS: 197 10:52:51 -260.782968 5.357380 BFGS: 198 10:52:52 -261.278082 5.269635 BFGS: 199 10:52:52 -261.772989 5.089726 BFGS: 200 10:52:53 -262.280849 4.665660 BFGS: 201 10:52:54 -263.272937 5.203224 BFGS: 202 10:52:54 -263.721019 5.210109 BFGS: 203 10:52:55 -264.194677 4.947096 BFGS: 204 10:52:55 -264.672188 4.912345 BFGS: 205 10:52:56 -265.160178 4.944921 BFGS: 206 10:52:56 -265.660351 4.899327 BFGS: 207 10:52:57 -266.128532 4.202998 BFGS: 208 10:52:57 -266.622856 4.059480 BFGS: 209 10:52:58 -267.121654 4.027876 BFGS: 210 10:52:59 -267.615992 3.989945 BFGS: 211 10:52:59 -268.106442 3.953753 BFGS: 212 10:53:00 -268.593122 3.915538 BFGS: 213 10:53:00 -269.076220 3.875980 BFGS: 214 10:53:01 -269.555946 3.833362 BFGS: 215 10:53:01 -270.032179 3.788950 BFGS: 216 10:53:02 -270.497714 3.618836 BFGS: 217 10:53:02 -271.041433 4.334369 BFGS: 218 10:53:03 -270.641503 1.806857 BFGS: 219 10:53:03 -270.783776 2.332450 BFGS: 220 10:53:04 -271.107343 2.056269 BFGS: 221 10:53:05 -271.126037 1.764634 BFGS: 222 10:53:05 -271.147049 1.036480 BFGS: 223 10:53:06 -271.208750 2.044547 BFGS: 224 10:53:06 -271.377714 2.603842 BFGS: 225 10:53:07 -271.520802 4.243239 BFGS: 226 10:53:07 -271.538958 4.100339 BFGS: 227 10:53:08 -271.926359 2.061791 BFGS: 228 10:53:08 -272.312114 2.774134 BFGS: 229 10:53:09 -272.873110 3.231062 BFGS: 230 10:53:10 -273.544311 3.433121 BFGS: 231 10:53:10 -274.185040 3.199672 BFGS: 232 10:53:11 -274.600126 2.273230 BFGS: 233 10:53:11 -274.753439 2.375549 BFGS: 234 10:53:12 -274.766479 2.699763 BFGS: 235 10:53:12 -274.780732 3.095899 BFGS: 236 10:53:13 -274.805847 3.558931 BFGS: 237 10:53:14 -274.868585 4.007406 BFGS: 238 10:53:14 -274.960057 3.496098 BFGS: 239 10:53:15 -275.052822 3.211986 BFGS: 240 10:53:15 -275.134829 3.142201 BFGS: 241 10:53:16 -275.198336 3.284763 BFGS: 242 10:53:16 -275.264859 3.225955 BFGS: 243 10:53:17 -275.360437 3.049114 BFGS: 244 10:53:17 -275.416052 2.887826 BFGS: 245 10:53:18 -275.454620 2.756995 BFGS: 246 10:53:19 -275.485574 2.699772 BFGS: 247 10:53:19 -275.553990 2.512779 BFGS: 248 10:53:20 -275.609210 2.626559 BFGS: 249 10:53:20 -275.684676 3.045131 BFGS: 250 10:53:21 -275.834184 2.305281 BFGS: 251 10:53:21 -275.903112 2.314744 BFGS: 252 10:53:22 -275.964418 2.282874 BFGS: 253 10:53:22 -276.021460 2.400582 BFGS: 254 10:53:23 -276.065662 2.056215 BFGS: 255 10:53:23 -276.112210 2.304349 BFGS: 256 10:53:24 -276.148402 2.246350 BFGS: 257 10:53:24 -276.179152 2.251197 BFGS: 258 10:53:25 -276.203904 2.242534 BFGS: 259 10:53:25 -276.222986 2.237210 BFGS: 260 10:53:26 -276.236683 2.231225 BFGS: 261 10:53:26 -276.245474 2.226160 BFGS: 262 10:53:27 -276.250152 2.221402 BFGS: 263 10:53:28 -276.252144 2.219385 BFGS: 264 10:53:28 -276.255534 2.219898 BFGS: 265 10:53:29 -276.261753 2.224012 BFGS: 266 10:53:29 -276.269964 2.232006 BFGS: 267 10:53:30 -276.280047 2.243418 BFGS: 268 10:53:30 -276.291713 2.257942 BFGS: 269 10:53:31 -276.304660 2.275140 BFGS: 270 10:53:31 -276.318566 2.294743 BFGS: 271 10:53:32 -276.333089 2.316484 BFGS: 272 10:53:33 -276.347878 2.339842 BFGS: 273 10:53:33 -276.362554 2.364804 BFGS: 274 10:53:34 -276.376709 2.390531 BFGS: 275 10:53:34 -276.389960 2.416942 BFGS: 276 10:53:35 -276.401892 2.443435 BFGS: 277 10:53:35 -276.412126 2.468761 BFGS: 278 10:53:36 -276.420285 2.492638 BFGS: 279 10:53:36 -276.425984 2.512723 BFGS: 280 10:53:37 -276.428823 2.522310 BFGS: 281 10:53:37 -276.429361 2.509911 BFGS: 282 10:53:38 -276.430738 2.488175 BFGS: 283 10:53:38 -276.431772 2.471233 BFGS: 284 10:53:39 -276.434669 2.453976 BFGS: 285 10:53:39 -276.438299 2.443240 BFGS: 286 10:53:40 -276.443522 2.440911 BFGS: 287 10:53:40 -276.451104 2.437984 BFGS: 288 10:53:41 -276.461682 2.432229 BFGS: 289 10:53:41 -276.475858 2.421503 BFGS: 290 10:53:42 -276.494264 2.405045 BFGS: 291 10:53:43 -276.517620 2.381232 BFGS: 292 10:53:43 -276.546763 2.348567 BFGS: 293 10:53:44 -276.582764 2.304994 BFGS: 294 10:53:44 -276.626986 2.247802 BFGS: 295 10:53:45 -276.681460 2.172996 BFGS: 296 10:53:45 -276.749324 2.073538 BFGS: 297 10:53:46 -276.836022 1.935591 BFGS: 298 10:53:46 -276.952865 1.729605 BFGS: 299 10:53:47 -277.133689 1.358702 BFGS: 300 10:53:47 -277.263257 1.026808 BFGS: 301 10:53:48 -277.347102 0.781395 BFGS: 302 10:53:48 -277.383962 0.658777 BFGS: 303 10:53:49 -277.409896 0.579145 BFGS: 304 10:53:49 -277.431154 0.516290 BFGS: 305 10:53:50 -277.449516 0.439472 BFGS: 306 10:53:50 -277.466299 0.362681 BFGS: 307 10:53:51 -277.480656 0.369053 BFGS: 308 10:53:51 -277.494146 0.298736 BFGS: 309 10:53:52 -277.506208 0.297238 BFGS: 310 10:53:52 -277.517338 0.247037 BFGS: 311 10:53:53 -277.527365 0.243425 BFGS: 312 10:53:53 -277.536483 0.201889 BFGS: 313 10:53:54 -277.544585 0.196686 BFGS: 314 10:53:55 -277.551800 0.161725 BFGS: 315 10:53:55 -277.558053 0.155187 BFGS: 316 10:53:56 -277.563437 0.121949 BFGS: 317 10:53:57 -277.567893 0.116504 BFGS: 318 10:53:57 -277.571498 0.080046 BFGS: 319 10:53:58 -277.574213 0.081082 BFGS: 320 10:53:58 -277.576102 0.033844 BFGS: 321 10:53:59 -277.577122 0.052160 BFGS: 322 10:54:00 -277.577360 0.043163 BFGS: 323 10:54:00 -277.577388 0.023447 BFGS: 324 10:54:01 -277.577409 0.014849 BFGS: 325 10:54:02 -277.582645 1.040468 BFGS: 326 10:54:02 -277.548518 4.573112 BFGS: 327 10:54:03 -277.587663 1.233273 BFGS: 328 10:54:03 -277.592654 1.033440 BFGS: 329 10:54:04 -277.563196 4.648040 BFGS: 330 10:54:04 -277.595467 0.599468 BFGS: 331 10:54:05 -277.596239 0.301840 BFGS: 332 10:54:06 -277.596510 0.091788 BFGS: 333 10:54:06 -277.596572 0.084014 BFGS: 334 10:54:07 -277.596765 0.028881 BFGS: 335 10:54:07 -277.596791 0.024566 BFGS: 336 10:54:08 -277.596843 0.008727 BFGS: 337 10:54:09 -277.596845 0.002039 BFGS: 338 10:54:09 -277.596845 0.000803 BFGS: 339 10:54:10 -277.596845 0.000587 BFGS: 340 10:54:11 -277.596845 0.000124 BFGS: 341 10:54:11 -277.596845 0.000010 BFGS: 342 10:54:12 -277.596845 0.000000 BFGS: 343 10:54:13 -277.596845 0.000000 BFGS: 344 10:54:13 -277.596845 0.000000 BFGS: 345 10:54:14 -277.596845 0.000000 Minimization converged after 345 steps. Maximum force component: 4.824502790825421e-09 eV/Angstrom Maximum stress component: 1.8788782775409804e-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 = [[3.28396632e-32 0.00000000e+00 7.50988024e-02] [1.00000000e+00 0.00000000e+00 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] [0.00000000e+00 1.01119085e-16 9.24901198e-01] [3.88342398e-17 1.01119085e-16 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] [8.73219422e-01 6.10553149e-01 2.18808622e-01] [3.89446851e-01 2.62666273e-01 2.18808622e-01] [7.37333727e-01 1.26780578e-01 2.18808622e-01] [6.10553149e-01 8.73219422e-01 2.81191378e-01] [2.62666273e-01 3.89446851e-01 2.81191378e-01] [1.26780578e-01 7.37333727e-01 2.81191378e-01] [5.39886089e-01 9.43886482e-01 5.52141956e-01] [5.61135179e-02 5.95999607e-01 5.52141956e-01] [4.04000393e-01 4.60113911e-01 5.52141956e-01] [2.77219815e-01 2.06552755e-01 6.14524711e-01] [9.29332940e-01 7.22780185e-01 6.14524711e-01] [7.93447245e-01 7.06670601e-02 6.14524711e-01] [2.06552755e-01 2.77219815e-01 8.85475289e-01] [7.22780185e-01 9.29332940e-01 8.85475289e-01] [7.06670601e-02 7.93447245e-01 8.85475289e-01] [9.43886482e-01 5.39886089e-01 9.47858044e-01] [5.95999607e-01 5.61135179e-02 9.47858044e-01] [4.60113911e-01 4.04000393e-01 9.47858044e-01] [1.26780578e-01 3.89446851e-01 7.81191378e-01] [6.10553149e-01 7.37333727e-01 7.81191378e-01] [2.62666273e-01 8.73219422e-01 7.81191378e-01] [3.89446851e-01 1.26780578e-01 7.18808622e-01] [7.37333727e-01 6.10553149e-01 7.18808622e-01] [8.73219422e-01 2.62666273e-01 7.18808622e-01] [7.93447245e-01 7.22780185e-01 1.14524711e-01] [2.77219815e-01 7.06670601e-02 1.14524711e-01] [9.29332940e-01 2.06552755e-01 1.14524711e-01] [5.61135179e-02 4.60113911e-01 5.21419555e-02] [4.04000393e-01 9.43886482e-01 5.21419555e-02] [5.39886089e-01 5.95999607e-01 5.21419555e-02] [4.60113911e-01 5.61135179e-02 4.47858044e-01] [9.43886482e-01 4.04000393e-01 4.47858044e-01] [5.95999607e-01 5.39886089e-01 4.47858044e-01] [7.22780185e-01 7.93447245e-01 3.85475289e-01] [7.06670601e-02 2.77219815e-01 3.85475289e-01] [2.06552755e-01 9.29332940e-01 3.85475289e-01]] cellpar = Cell([[7.761007388991999, 1.8318720316200022e-16, -7.567589917949537e-33], [-3.8805036944959994, 6.72122955782572, 7.008605862399109e-32], [3.389669008036463e-33, 5.47598446546714e-31, 13.369908872736053]]) forces = [[ 2.61220493e-28 -3.01631444e-28 -3.70293709e-09] [ 1.74146996e-28 3.01631444e-28 3.70293709e-09] [ 1.74146996e-28 3.01631444e-28 -3.70293709e-09] [ 2.61220493e-28 1.50815722e-28 3.70293709e-09] [ 1.74146996e-28 3.01631444e-28 -3.70293709e-09] [ 6.96587982e-28 1.51679600e-40 3.70293709e-09] [ 2.61220493e-28 1.51669323e-40 3.70293709e-09] [-9.48471636e-43 -3.01631444e-28 -3.70293709e-09] [ 3.48293991e-28 1.51671379e-40 3.70293709e-09] [-6.96587982e-28 -1.51679600e-40 -3.70293709e-09] [ 8.70734978e-29 1.50815722e-28 3.70293709e-09] [-7.83661480e-28 1.50815722e-28 -3.70293709e-09] [ 2.08820327e-09 4.36523125e-09 -4.25911578e-10] [-4.82450279e-09 -3.74178547e-10 -4.25911578e-10] [ 2.73629952e-09 -3.99105270e-09 -4.25911578e-10] [ 2.73629952e-09 3.99105270e-09 4.25911578e-10] [ 2.08820327e-09 -4.36523125e-09 4.25911578e-10] [-4.82450279e-09 3.74178547e-10 4.25911578e-10] [ 2.08820327e-09 4.36523125e-09 -4.25911578e-10] [-4.82450279e-09 -3.74178547e-10 -4.25911578e-10] [ 2.73629952e-09 -3.99105270e-09 -4.25911578e-10] [ 2.73629952e-09 3.99105270e-09 4.25911578e-10] [ 2.08820327e-09 -4.36523125e-09 4.25911578e-10] [-4.82450279e-09 3.74178547e-10 4.25911578e-10] [ 2.08820327e-09 4.36523125e-09 -4.25911578e-10] [-4.82450279e-09 -3.74178547e-10 -4.25911578e-10] [ 2.73629952e-09 -3.99105270e-09 -4.25911578e-10] [ 2.73629952e-09 3.99105270e-09 4.25911578e-10] [ 2.08820327e-09 -4.36523125e-09 4.25911578e-10] [-4.82450279e-09 3.74178547e-10 4.25911578e-10] [-2.08820327e-09 -4.36523125e-09 4.25911578e-10] [ 4.82450279e-09 3.74178547e-10 4.25911578e-10] [-2.73629952e-09 3.99105270e-09 4.25911578e-10] [-2.73629952e-09 -3.99105270e-09 -4.25911578e-10] [-2.08820327e-09 4.36523125e-09 -4.25911578e-10] [ 4.82450279e-09 -3.74178547e-10 -4.25911578e-10] [-2.08820327e-09 -4.36523125e-09 4.25911578e-10] [ 4.82450279e-09 3.74178547e-10 4.25911578e-10] [-2.73629952e-09 3.99105270e-09 4.25911578e-10] [-2.73629952e-09 -3.99105270e-09 -4.25911578e-10] [-2.08820327e-09 4.36523125e-09 -4.25911578e-10] [ 4.82450279e-09 -3.74178547e-10 -4.25911578e-10] [-2.08820327e-09 -4.36523125e-09 4.25911578e-10] [ 4.82450279e-09 3.74178547e-10 4.25911578e-10] [-2.73629952e-09 3.99105270e-09 4.25911578e-10] [-2.73629952e-09 -3.99105270e-09 -4.25911578e-10] [-2.08820327e-09 4.36523125e-09 -4.25911578e-10] [ 4.82450279e-09 -3.74178547e-10 -4.25911578e-10]] stress = [-1.87887828e-10 -1.87887828e-10 -2.53629908e-11 2.99641498e-30 5.18994299e-30 1.40890250e-25] energy per atom = -5.783267608777705 =============================================== ==== 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 10:54:53 495.488431 121.432516 BFGS: 1 10:54:53 252.207631 83.318604 BFGS: 2 10:54:54 109.315409 61.808543 BFGS: 3 10:54:55 37.313528 50.912024 BFGS: 4 10:54:55 -17.284237 52.625985 BFGS: 5 10:54:56 -60.707135 38.719382 BFGS: 6 10:54:56 -95.007668 32.012105 BFGS: 7 10:54:57 -124.701477 25.422785 BFGS: 8 10:54:57 -151.161852 18.210156 BFGS: 9 10:54:58 -167.145181 12.421149 BFGS: 10 10:54:59 -176.395492 7.633763 BFGS: 11 10:54:59 -180.556419 2.886557 BFGS: 12 10:55:00 -181.056864 1.253980 BFGS: 13 10:55:00 -181.208476 1.433499 BFGS: 14 10:55:01 -181.430102 1.644540 BFGS: 15 10:55:01 -181.616836 1.796339 BFGS: 16 10:55:02 -181.800456 2.164556 BFGS: 17 10:55:02 -181.987277 2.436589 BFGS: 18 10:55:03 -182.178150 2.648534 BFGS: 19 10:55:03 -182.372788 2.818995 BFGS: 20 10:55:04 -182.570679 2.957837 BFGS: 21 10:55:05 -182.771262 3.071676 BFGS: 22 10:55:05 -182.974055 3.164862 BFGS: 23 10:55:06 -183.178567 3.240369 BFGS: 24 10:55:06 -183.384382 3.300218 BFGS: 25 10:55:07 -183.591190 3.345894 BFGS: 26 10:55:08 -183.798669 3.378936 BFGS: 27 10:55:08 -184.007090 3.388327 BFGS: 28 10:55:09 -184.215364 3.401769 BFGS: 29 10:55:09 -184.423664 3.408139 BFGS: 30 10:55:10 -184.631691 3.407873 BFGS: 31 10:55:11 -184.839143 3.401659 BFGS: 32 10:55:11 -185.045726 3.389794 BFGS: 33 10:55:12 -185.251226 3.372330 BFGS: 34 10:55:13 -185.455379 3.349975 BFGS: 35 10:55:13 -185.657930 3.323068 BFGS: 36 10:55:14 -185.859910 3.292410 BFGS: 37 10:55:14 -186.073393 3.269847 BFGS: 38 10:55:15 -186.288233 3.234591 BFGS: 39 10:55:16 -186.503013 3.197683 BFGS: 40 10:55:16 -186.717428 3.165353 BFGS: 41 10:55:17 -186.931292 3.140639 BFGS: 42 10:55:17 -187.145306 3.115354 BFGS: 43 10:55:18 -187.359200 3.098033 BFGS: 44 10:55:18 -187.573702 3.083178 BFGS: 45 10:55:19 -187.789066 3.073713 BFGS: 46 10:55:20 -188.006096 3.068253 BFGS: 47 10:55:20 -188.225555 3.067507 BFGS: 48 10:55:21 -188.449183 3.071152 BFGS: 49 10:55:22 -188.679549 3.079757 BFGS: 50 10:55:22 -188.919981 3.091924 BFGS: 51 10:55:23 -189.174663 3.107282 BFGS: 52 10:55:24 -189.448993 3.124914 BFGS: 53 10:55:24 -189.749741 3.143310 BFGS: 54 10:55:25 -190.085604 3.160281 BFGS: 55 10:55:25 -190.468107 3.173545 BFGS: 56 10:55:26 -190.910518 3.178305 BFGS: 57 10:55:27 -191.427129 3.170632 BFGS: 58 10:55:27 -192.033208 3.147257 BFGS: 59 10:55:28 -192.744714 3.104375 BFGS: 60 10:55:28 -193.579878 3.075278 BFGS: 61 10:55:29 -194.594394 2.992894 BFGS: 62 10:55:29 -195.830618 2.873564 BFGS: 63 10:55:30 -197.418810 2.725936 BFGS: 64 10:55:30 -199.546816 3.053944 BFGS: 65 10:55:30 -202.477136 3.563940 BFGS: 66 10:55:31 -206.493198 4.104886 BFGS: 67 10:55:31 -211.743405 4.525745 BFGS: 68 10:55:32 -217.644129 4.930595 BFGS: 69 10:55:32 -224.126906 4.106600 BFGS: 70 10:55:33 -226.358182 3.406484 BFGS: 71 10:55:33 -227.850449 2.737327 BFGS: 72 10:55:34 -228.953016 2.060893 BFGS: 73 10:55:34 -229.703516 1.410125 BFGS: 74 10:55:34 -230.162057 1.058715 BFGS: 75 10:55:35 -230.400237 0.883478 BFGS: 76 10:55:35 -230.491660 1.056266 BFGS: 77 10:55:36 -230.522749 1.037883 BFGS: 78 10:55:36 -230.570912 0.913326 BFGS: 79 10:55:37 -230.622028 0.751033 BFGS: 80 10:55:37 -230.675343 0.583396 BFGS: 81 10:55:38 -230.729513 0.470822 BFGS: 82 10:55:38 -230.783404 0.484515 BFGS: 83 10:55:39 -230.836469 0.490778 BFGS: 84 10:55:39 -230.888398 0.492248 BFGS: 85 10:55:39 -230.939135 0.490512 BFGS: 86 10:55:40 -230.988684 0.486780 BFGS: 87 10:55:40 -231.037134 0.481721 BFGS: 88 10:55:41 -231.084571 0.475820 BFGS: 89 10:55:41 -231.131135 0.469428 BFGS: 90 10:55:42 -231.176918 0.462775 BFGS: 91 10:55:42 -231.222025 0.495640 BFGS: 92 10:55:42 -231.266586 0.540382 BFGS: 93 10:55:43 -231.310676 0.580492 BFGS: 94 10:55:43 -231.354423 0.616913 BFGS: 95 10:55:44 -231.397908 0.649985 BFGS: 96 10:55:44 -231.441222 0.680532 BFGS: 97 10:55:45 -231.484449 0.708856 BFGS: 98 10:55:45 -231.527670 0.735214 BFGS: 99 10:55:45 -231.570957 0.760005 BFGS: 100 10:55:46 -231.614373 0.783249 BFGS: 101 10:55:46 -231.657963 0.805683 BFGS: 102 10:55:47 -231.701772 0.826918 BFGS: 103 10:55:47 -231.745855 0.847409 BFGS: 104 10:55:48 -231.791830 0.867943 BFGS: 105 10:55:48 -231.844735 0.900033 BFGS: 106 10:55:49 -231.899067 0.970382 BFGS: 107 10:55:49 -231.955411 1.001941 BFGS: 108 10:55:49 -232.013740 0.974510 BFGS: 109 10:55:50 -232.069628 0.921222 BFGS: 110 10:55:50 -232.146179 0.987683 BFGS: 111 10:55:51 -232.221719 1.040104 BFGS: 112 10:55:51 -232.300919 1.075794 BFGS: 113 10:55:51 -232.382881 1.100276 BFGS: 114 10:55:52 -232.468350 1.115317 BFGS: 115 10:55:52 -232.557683 1.123710 BFGS: 116 10:55:53 -232.651141 1.126901 BFGS: 117 10:55:53 -232.748811 1.126501 BFGS: 118 10:55:54 -232.850749 1.123311 BFGS: 119 10:55:55 -232.956968 1.118248 BFGS: 120 10:55:55 -233.067443 1.111851 BFGS: 121 10:55:56 -233.182144 1.104809 BFGS: 122 10:55:56 -233.300998 1.097254 BFGS: 123 10:55:57 -233.423941 1.089669 BFGS: 124 10:55:57 -233.550862 1.081783 BFGS: 125 10:55:58 -233.681758 1.073571 BFGS: 126 10:55:58 -233.816645 1.065241 BFGS: 127 10:55:59 -233.955562 1.056684 BFGS: 128 10:55:59 -234.098672 1.048606 BFGS: 129 10:56:00 -234.246213 1.040839 BFGS: 130 10:56:00 -234.398639 1.033441 BFGS: 131 10:56:01 -234.556499 1.026320 BFGS: 132 10:56:01 -234.720434 1.019309 BFGS: 133 10:56:01 -234.891155 1.013014 BFGS: 134 10:56:02 -235.069405 1.007299 BFGS: 135 10:56:02 -235.255929 1.001962 BFGS: 136 10:56:03 -235.451517 0.996338 BFGS: 137 10:56:03 -235.655595 0.990790 BFGS: 138 10:56:04 -235.875032 1.026269 BFGS: 139 10:56:04 -236.115250 1.079748 BFGS: 140 10:56:05 -236.377481 1.134689 BFGS: 141 10:56:05 -236.662891 1.191046 BFGS: 142 10:56:06 -236.972638 1.248674 BFGS: 143 10:56:06 -237.307656 1.307474 BFGS: 144 10:56:06 -237.668706 1.367493 BFGS: 145 10:56:07 -238.056255 1.428546 BFGS: 146 10:56:07 -238.472832 1.503607 BFGS: 147 10:56:08 -238.926430 1.577589 BFGS: 148 10:56:08 -239.415614 1.650723 BFGS: 149 10:56:08 -239.939058 1.722903 BFGS: 150 10:56:09 -240.494576 1.793251 BFGS: 151 10:56:09 -241.079182 1.861336 BFGS: 152 10:56:10 -241.689404 1.926436 BFGS: 153 10:56:10 -242.321124 1.988668 BFGS: 154 10:56:11 -242.969595 2.046844 BFGS: 155 10:56:11 -243.630031 2.102753 BFGS: 156 10:56:11 -244.298406 2.157946 BFGS: 157 10:56:12 -244.971511 2.212754 BFGS: 158 10:56:12 -245.646471 2.267550 BFGS: 159 10:56:13 -246.321010 2.322505 BFGS: 160 10:56:13 -246.993040 2.378396 BFGS: 161 10:56:13 -247.661466 2.436557 BFGS: 162 10:56:14 -248.326058 2.496437 BFGS: 163 10:56:14 -248.987009 2.556937 BFGS: 164 10:56:15 -249.643533 2.617840 BFGS: 165 10:56:15 -250.295399 2.679375 BFGS: 166 10:56:15 -250.942140 2.740712 BFGS: 167 10:56:16 -251.583701 2.801327 BFGS: 168 10:56:16 -252.221444 2.895980 BFGS: 169 10:56:17 -252.873791 3.028492 BFGS: 170 10:56:17 -253.546642 3.144325 BFGS: 171 10:56:18 -254.227625 3.251945 BFGS: 172 10:56:18 -254.915003 3.353239 BFGS: 173 10:56:18 -255.607425 3.448714 BFGS: 174 10:56:19 -256.303260 3.537817 BFGS: 175 10:56:19 -257.000662 3.620560 BFGS: 176 10:56:20 -257.697974 3.696283 BFGS: 177 10:56:20 -258.393211 3.764400 BFGS: 178 10:56:21 -259.084544 3.824388 BFGS: 179 10:56:21 -259.770241 3.875936 BFGS: 180 10:56:21 -260.450126 3.918452 BFGS: 181 10:56:22 -261.121716 3.957242 BFGS: 182 10:56:22 -261.740783 3.960498 BFGS: 183 10:56:23 -262.495981 6.359773 BFGS: 184 10:56:23 -263.054993 6.084133 BFGS: 185 10:56:24 -263.614201 5.633295 BFGS: 186 10:56:24 -264.185579 5.476713 BFGS: 187 10:56:24 -264.755357 5.411887 BFGS: 188 10:56:25 -265.320825 5.395189 BFGS: 189 10:56:25 -265.884883 5.571886 BFGS: 190 10:56:26 -266.431430 5.433660 BFGS: 191 10:56:26 -266.979573 5.523817 BFGS: 192 10:56:27 -267.516991 5.574186 BFGS: 193 10:56:27 -268.048590 5.733614 BFGS: 194 10:56:28 -268.568876 5.913438 BFGS: 195 10:56:28 -269.078561 6.166037 BFGS: 196 10:56:29 -269.576397 6.478328 BFGS: 197 10:56:29 -270.060397 6.787658 BFGS: 198 10:56:30 -270.533679 7.073201 BFGS: 199 10:56:30 -271.002420 7.189133 BFGS: 200 10:56:30 -271.475832 6.747702 BFGS: 201 10:56:31 -271.982606 4.259512 BFGS: 202 10:56:31 -272.622229 3.243459 BFGS: 203 10:56:32 -273.299268 3.289879 BFGS: 204 10:56:32 -273.960192 3.341436 BFGS: 205 10:56:33 -274.588196 3.931457 BFGS: 206 10:56:33 -274.227913 2.014031 BFGS: 207 10:56:33 -274.445696 1.730334 BFGS: 208 10:56:34 -274.638800 1.521946 BFGS: 209 10:56:34 -274.858628 3.223263 BFGS: 210 10:56:35 -275.039578 3.652598 BFGS: 211 10:56:35 -275.276173 3.972728 BFGS: 212 10:56:36 -275.514248 3.469726 BFGS: 213 10:56:36 -275.523934 7.002132 BFGS: 214 10:56:36 -275.720696 2.175306 BFGS: 215 10:56:37 -275.759085 0.996431 BFGS: 216 10:56:37 -275.765074 0.580887 BFGS: 217 10:56:38 -275.768856 0.632258 BFGS: 218 10:56:38 -275.775820 0.813370 BFGS: 219 10:56:39 -275.780107 0.926070 BFGS: 220 10:56:39 -275.783457 1.003354 BFGS: 221 10:56:40 -275.787258 1.100490 BFGS: 222 10:56:40 -275.791369 1.080757 BFGS: 223 10:56:41 -275.812070 0.927791 BFGS: 224 10:56:41 -275.816580 0.816160 BFGS: 225 10:56:41 -275.824571 0.737940 BFGS: 226 10:56:42 -275.833230 0.721597 BFGS: 227 10:56:42 -275.840960 0.743933 BFGS: 228 10:56:43 -275.847772 0.793269 BFGS: 229 10:56:43 -275.853208 0.897541 BFGS: 230 10:56:44 -275.856114 1.033764 BFGS: 231 10:56:44 -275.858419 1.105074 BFGS: 232 10:56:44 -275.860796 1.192311 BFGS: 233 10:56:45 -275.863471 1.251925 BFGS: 234 10:56:45 -275.871431 1.352120 BFGS: 235 10:56:46 -275.887532 1.443805 BFGS: 236 10:56:46 -275.921766 1.494306 BFGS: 237 10:56:47 -275.971083 1.409043 BFGS: 238 10:56:47 -276.000391 1.267220 BFGS: 239 10:56:47 -276.020014 1.102317 BFGS: 240 10:56:48 -276.029487 0.924446 BFGS: 241 10:56:48 -276.030459 0.871849 BFGS: 242 10:56:49 -276.030765 0.866577 BFGS: 243 10:56:49 -276.031113 0.879085 BFGS: 244 10:56:50 -276.031303 0.889177 BFGS: 245 10:56:50 -276.032411 0.934477 BFGS: 246 10:56:51 -276.034625 0.993726 BFGS: 247 10:56:51 -276.040996 1.102645 BFGS: 248 10:56:52 -276.052301 1.213937 BFGS: 249 10:56:52 -276.068046 1.305637 BFGS: 250 10:56:52 -276.087958 1.381099 BFGS: 251 10:56:53 -276.111382 1.443583 BFGS: 252 10:56:53 -276.137690 1.495533 BFGS: 253 10:56:54 -276.166429 1.538821 BFGS: 254 10:56:54 -276.197225 1.574714 BFGS: 255 10:56:55 -276.229797 1.604359 BFGS: 256 10:56:55 -276.263908 1.628526 BFGS: 257 10:56:55 -276.299323 1.647597 BFGS: 258 10:56:56 -276.335874 1.661912 BFGS: 259 10:56:56 -276.373437 1.671975 BFGS: 260 10:56:57 -276.411870 1.677969 BFGS: 261 10:56:57 -276.451082 1.680134 BFGS: 262 10:56:58 -276.490950 1.678846 BFGS: 263 10:56:58 -276.531381 1.674035 BFGS: 264 10:56:58 -276.572277 1.665903 BFGS: 265 10:56:59 -276.613525 1.654760 BFGS: 266 10:56:59 -276.654999 1.640645 BFGS: 267 10:57:00 -276.696633 1.623506 BFGS: 268 10:57:00 -276.738361 1.603752 BFGS: 269 10:57:01 -276.780082 1.581608 BFGS: 270 10:57:01 -276.821697 1.556633 BFGS: 271 10:57:01 -276.863137 1.529132 BFGS: 272 10:57:02 -276.904293 1.499212 BFGS: 273 10:57:02 -276.945088 1.466965 BFGS: 274 10:57:03 -276.985436 1.432442 BFGS: 275 10:57:03 -277.025283 1.395599 BFGS: 276 10:57:03 -277.064531 1.356845 BFGS: 277 10:57:04 -277.103076 1.315534 BFGS: 278 10:57:04 -277.140776 1.272226 BFGS: 279 10:57:05 -277.177425 1.227403 BFGS: 280 10:57:05 -277.212918 1.180667 BFGS: 281 10:57:05 -277.247185 1.133175 BFGS: 282 10:57:06 -277.280130 1.084196 BFGS: 283 10:57:06 -277.311674 1.034418 BFGS: 284 10:57:07 -277.341786 0.983114 BFGS: 285 10:57:07 -277.370388 0.931881 BFGS: 286 10:57:07 -277.397456 0.879093 BFGS: 287 10:57:08 -277.422914 0.825732 BFGS: 288 10:57:08 -277.446663 0.770975 BFGS: 289 10:57:09 -277.468716 0.715453 BFGS: 290 10:57:09 -277.489030 0.659352 BFGS: 291 10:57:09 -277.507591 0.601192 BFGS: 292 10:57:10 -277.524322 0.543094 BFGS: 293 10:57:10 -277.539138 0.481575 BFGS: 294 10:57:10 -277.551108 0.421184 BFGS: 295 10:57:11 -277.559322 0.258919 BFGS: 296 10:57:11 -277.566560 0.291118 BFGS: 297 10:57:12 -277.572039 0.180589 BFGS: 298 10:57:12 -277.575714 0.144136 BFGS: 299 10:57:12 -277.577258 0.016878 BFGS: 300 10:57:13 -277.577346 0.023885 BFGS: 301 10:57:13 -277.577804 0.137950 BFGS: 302 10:57:13 -277.582564 0.719966 BFGS: 303 10:57:14 -277.595439 0.331449 BFGS: 304 10:57:14 -277.595881 0.624919 BFGS: 305 10:57:15 -277.595656 0.636667 BFGS: 306 10:57:15 -277.596772 0.064195 BFGS: 307 10:57:15 -277.596826 0.023114 BFGS: 308 10:57:16 -277.596834 0.005833 BFGS: 309 10:57:16 -277.596843 0.007872 BFGS: 310 10:57:17 -277.596845 0.004132 BFGS: 311 10:57:17 -277.596845 0.000322 BFGS: 312 10:57:17 -277.596845 0.000142 BFGS: 313 10:57:18 -277.596845 0.000016 BFGS: 314 10:57:18 -277.596845 0.000004 BFGS: 315 10:57:19 -277.596845 0.000002 BFGS: 316 10:57:19 -277.596845 0.000000 BFGS: 317 10:57:19 -277.596845 0.000000 BFGS: 318 10:57:20 -277.596845 0.000000 Minimization converged after 318 steps. Maximum force component: 4.639619107886056e-09 eV/Angstrom Maximum stress component: 6.890574004048006e-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([[7.76100738900293, 3.4500007318810347e-16, 4.9001177479257505e-17], [-3.880503694501464, 6.721229557835191, -1.1678597017295842e-17], [7.105227760605018e-16, 1.273349197416641e-15, 13.369908872747102]]) forces = [[ 2.45607451e-25 4.42631082e-25 4.63961911e-09] [-2.47131237e-25 -4.41575372e-25 -4.63961911e-09] [ 2.45781598e-25 4.42027819e-25 4.63961911e-09] [-2.46129892e-25 -4.42178635e-25 -4.63961911e-09] [ 2.45563914e-25 4.42103227e-25 4.63961911e-09] [-2.45694524e-25 -4.41273740e-25 -4.63961911e-09] [-2.46216965e-25 -4.42480266e-25 -4.63961911e-09] [ 2.46826480e-25 4.42178635e-25 4.63961911e-09] [-2.46652333e-25 -4.42027819e-25 -4.63961911e-09] [ 2.45955745e-25 4.41575372e-25 4.63961911e-09] [-2.46608796e-25 -4.42706490e-25 -4.63961911e-09] [ 2.45977513e-25 4.42027819e-25 4.63961911e-09] [ 1.27628257e-09 1.51863119e-09 1.90770695e-10] [-1.95331448e-09 3.45977533e-10 1.90770695e-10] [ 6.77031906e-10 -1.86460872e-09 1.90770695e-10] [ 6.77031906e-10 1.86460872e-09 -1.90770695e-10] [ 1.27628257e-09 -1.51863119e-09 -1.90770695e-10] [-1.95331448e-09 -3.45977533e-10 -1.90770695e-10] [ 1.27628257e-09 1.51863119e-09 1.90770695e-10] [-1.95331448e-09 3.45977533e-10 1.90770695e-10] [ 6.77031906e-10 -1.86460872e-09 1.90770695e-10] [ 6.77031906e-10 1.86460872e-09 -1.90770695e-10] [ 1.27628257e-09 -1.51863119e-09 -1.90770695e-10] [-1.95331448e-09 -3.45977533e-10 -1.90770695e-10] [ 1.27628257e-09 1.51863119e-09 1.90770695e-10] [-1.95331448e-09 3.45977533e-10 1.90770695e-10] [ 6.77031906e-10 -1.86460872e-09 1.90770695e-10] [ 6.77031906e-10 1.86460872e-09 -1.90770695e-10] [ 1.27628257e-09 -1.51863119e-09 -1.90770695e-10] [-1.95331448e-09 -3.45977533e-10 -1.90770695e-10] [-1.27628257e-09 -1.51863119e-09 -1.90770695e-10] [ 1.95331448e-09 -3.45977533e-10 -1.90770695e-10] [-6.77031906e-10 1.86460872e-09 -1.90770695e-10] [-6.77031906e-10 -1.86460872e-09 1.90770695e-10] [-1.27628257e-09 1.51863119e-09 1.90770695e-10] [ 1.95331448e-09 3.45977533e-10 1.90770695e-10] [-1.27628257e-09 -1.51863119e-09 -1.90770695e-10] [ 1.95331448e-09 -3.45977533e-10 -1.90770695e-10] [-6.77031906e-10 1.86460872e-09 -1.90770695e-10] [-6.77031906e-10 -1.86460872e-09 1.90770695e-10] [-1.27628257e-09 1.51863119e-09 1.90770695e-10] [ 1.95331448e-09 3.45977533e-10 1.90770695e-10] [-1.27628257e-09 -1.51863119e-09 -1.90770695e-10] [ 1.95331448e-09 -3.45977533e-10 -1.90770695e-10] [-6.77031906e-10 1.86460872e-09 -1.90770695e-10] [-6.77031906e-10 -1.86460872e-09 1.90770695e-10] [-1.27628257e-09 1.51863119e-09 1.90770695e-10] [ 1.95331448e-09 3.45977533e-10 1.90770695e-10]] stress = [-4.41413131e-11 -4.41413131e-11 6.89057400e-11 -6.05371627e-26 -2.04707003e-26 1.00276652e-26] energy per atom = -5.783267608777682 =============================================== Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0