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 15:50:37 495.750095 121.3685 BFGS: 1 15:50:38 253.026886 83.0137 BFGS: 2 15:50:38 110.698599 61.1300 BFGS: 3 15:50:38 36.803235 49.6113 BFGS: 4 15:50:38 -15.460857 47.9395 BFGS: 5 15:50:38 -54.694916 34.7154 BFGS: 6 15:50:38 -85.987033 28.6484 BFGS: 7 15:50:38 -110.426319 23.7634 BFGS: 8 15:50:38 -129.737736 19.4254 BFGS: 9 15:50:38 -144.910732 15.4738 BFGS: 10 15:50:38 -156.592093 11.8148 BFGS: 11 15:50:39 -165.225345 8.4144 BFGS: 12 15:50:39 -171.106471 5.1477 BFGS: 13 15:50:39 -174.377223 1.9801 BFGS: 14 15:50:39 -175.030269 1.0574 BFGS: 15 15:50:41 -175.117779 1.0928 BFGS: 16 15:50:41 -175.293807 1.1133 BFGS: 17 15:50:41 -175.456972 1.1020 BFGS: 18 15:50:41 -175.622916 1.0762 BFGS: 19 15:50:42 -175.790945 1.0720 BFGS: 20 15:50:42 -175.957243 1.0788 BFGS: 21 15:50:42 -176.121071 1.1185 BFGS: 22 15:50:43 -176.282033 1.1495 BFGS: 23 15:50:43 -176.440343 1.1753 BFGS: 24 15:50:43 -176.597101 1.2116 BFGS: 25 15:50:43 -176.760832 1.2418 BFGS: 26 15:50:43 -176.925414 1.2709 BFGS: 27 15:50:43 -177.090971 1.2983 BFGS: 28 15:50:44 -177.257699 1.3239 BFGS: 29 15:50:44 -177.425635 1.3471 BFGS: 30 15:50:44 -177.594812 1.3675 BFGS: 31 15:50:44 -177.765157 1.3845 BFGS: 32 15:50:44 -177.936479 1.3969 BFGS: 33 15:50:44 -178.115251 1.4297 BFGS: 34 15:50:44 -178.304164 1.4707 BFGS: 35 15:50:44 -178.503760 1.5074 BFGS: 36 15:50:44 -178.712552 1.5419 BFGS: 37 15:50:45 -178.929274 1.5733 BFGS: 38 15:50:45 -179.152058 1.5988 BFGS: 39 15:50:45 -179.377893 1.6181 BFGS: 40 15:50:45 -179.604929 1.6320 BFGS: 41 15:50:45 -179.831647 1.6398 BFGS: 42 15:50:45 -180.057430 1.6418 BFGS: 43 15:50:45 -180.281710 1.6382 BFGS: 44 15:50:46 -180.503903 1.6294 BFGS: 45 15:50:46 -180.728463 1.6483 BFGS: 46 15:50:46 -180.970192 1.6545 BFGS: 47 15:50:46 -181.215575 1.6449 BFGS: 48 15:50:46 -181.459860 1.6329 BFGS: 49 15:50:46 -181.701228 1.6192 BFGS: 50 15:50:46 -181.939875 1.6037 BFGS: 51 15:50:46 -182.175910 1.5861 BFGS: 52 15:50:46 -182.409357 1.5800 BFGS: 53 15:50:47 -182.640147 1.5854 BFGS: 54 15:50:47 -182.868184 1.5879 BFGS: 55 15:50:47 -183.093301 1.5876 BFGS: 56 15:50:47 -183.315364 1.5846 BFGS: 57 15:50:47 -183.534236 1.5790 BFGS: 58 15:50:47 -183.749765 1.5708 BFGS: 59 15:50:47 -183.961947 1.5602 BFGS: 60 15:50:47 -184.170753 1.5476 BFGS: 61 15:50:47 -184.376181 1.5331 BFGS: 62 15:50:47 -184.578300 1.5170 BFGS: 63 15:50:47 -184.778354 1.5157 BFGS: 64 15:50:47 -184.974913 1.5020 BFGS: 65 15:50:48 -185.168740 1.4863 BFGS: 66 15:50:48 -185.359878 1.4690 BFGS: 67 15:50:48 -185.548332 1.4503 BFGS: 68 15:50:48 -185.734065 1.4302 BFGS: 69 15:50:48 -185.917035 1.4088 BFGS: 70 15:50:48 -186.097151 1.3858 BFGS: 71 15:50:48 -186.274370 1.3612 BFGS: 72 15:50:48 -186.449521 1.3519 BFGS: 73 15:50:48 -186.632380 1.3391 BFGS: 74 15:50:48 -186.815272 1.3259 BFGS: 75 15:50:48 -186.998265 1.3122 BFGS: 76 15:50:48 -187.181433 1.2981 BFGS: 77 15:50:48 -187.364813 1.2833 BFGS: 78 15:50:48 -187.548395 1.2679 BFGS: 79 15:50:49 -187.732168 1.2519 BFGS: 80 15:50:49 -187.916101 1.2352 BFGS: 81 15:50:49 -188.100157 1.2178 BFGS: 82 15:50:49 -188.284296 1.2000 BFGS: 83 15:50:49 -188.468479 1.1817 BFGS: 84 15:50:49 -188.652624 1.1629 BFGS: 85 15:50:49 -188.836772 1.1442 BFGS: 86 15:50:49 -189.021017 1.1270 BFGS: 87 15:50:49 -189.205588 1.1379 BFGS: 88 15:50:49 -189.390778 1.1510 BFGS: 89 15:50:50 -189.576565 1.1697 BFGS: 90 15:50:50 -189.763697 1.1812 BFGS: 91 15:50:50 -189.953007 1.1970 BFGS: 92 15:50:50 -190.145120 1.2144 BFGS: 93 15:50:50 -190.340562 1.2332 BFGS: 94 15:50:50 -190.540029 1.2526 BFGS: 95 15:50:50 -190.744547 1.2732 BFGS: 96 15:50:50 -190.955286 1.2951 BFGS: 97 15:50:50 -191.173583 1.3182 BFGS: 98 15:50:50 -191.400842 1.3430 BFGS: 99 15:50:50 -191.638626 1.3699 BFGS: 100 15:50:51 -191.888741 1.3989 BFGS: 101 15:50:51 -192.153067 1.4305 BFGS: 102 15:50:51 -192.433671 1.4644 BFGS: 103 15:50:51 -192.732784 1.5012 BFGS: 104 15:50:51 -193.053018 1.5408 BFGS: 105 15:50:51 -193.397323 1.5837 BFGS: 106 15:50:52 -193.768049 1.6453 BFGS: 107 15:50:52 -194.174514 1.6999 BFGS: 108 15:50:52 -194.618793 1.7622 BFGS: 109 15:50:52 -195.118925 1.8448 BFGS: 110 15:50:52 -195.703361 1.9592 BFGS: 111 15:50:52 -196.414886 2.1184 BFGS: 112 15:50:52 -197.319465 2.3387 BFGS: 113 15:50:53 -198.517908 2.6385 BFGS: 114 15:50:53 -200.157071 3.0343 BFGS: 115 15:50:53 -202.424741 3.5033 BFGS: 116 15:50:53 -205.327237 4.0280 BFGS: 117 15:50:53 -208.885854 4.4708 BFGS: 118 15:50:53 -213.049074 4.9133 BFGS: 119 15:50:53 -217.486675 5.1084 BFGS: 120 15:50:53 -222.079434 4.5690 BFGS: 121 15:50:54 -224.843843 3.9343 BFGS: 122 15:50:54 -226.567034 3.4334 BFGS: 123 15:50:54 -227.843759 3.0110 BFGS: 124 15:50:54 -228.880115 2.6159 BFGS: 125 15:50:54 -229.746627 2.2232 BFGS: 126 15:50:54 -230.468293 1.8250 BFGS: 127 15:50:54 -231.053101 1.5047 BFGS: 128 15:50:54 -231.503489 1.2168 BFGS: 129 15:50:54 -231.823458 0.9295 BFGS: 130 15:50:55 -232.021297 0.6486 BFGS: 131 15:50:55 -232.115770 0.3978 BFGS: 132 15:50:55 -232.151581 0.4523 BFGS: 133 15:50:55 -232.209843 0.6961 BFGS: 134 15:50:55 -232.289221 0.8695 BFGS: 135 15:50:55 -232.384678 1.0052 BFGS: 136 15:50:55 -232.482654 1.1267 BFGS: 137 15:50:55 -232.586113 1.2423 BFGS: 138 15:50:55 -232.697921 1.3507 BFGS: 139 15:50:55 -232.821190 1.5449 BFGS: 140 15:50:56 -232.959280 1.7286 BFGS: 141 15:50:56 -233.114892 1.8970 BFGS: 142 15:50:56 -233.289828 2.0485 BFGS: 143 15:50:56 -233.486647 2.1805 BFGS: 144 15:50:56 -233.705570 2.2076 BFGS: 145 15:50:56 -233.950944 2.3603 BFGS: 146 15:50:56 -234.222494 2.4577 BFGS: 147 15:50:56 -234.530194 2.5344 BFGS: 148 15:50:56 -234.894185 2.5813 BFGS: 149 15:50:56 -235.314573 2.6051 BFGS: 150 15:50:57 -235.789807 2.6096 BFGS: 151 15:50:57 -236.316594 2.5994 BFGS: 152 15:50:57 -236.893668 2.5763 BFGS: 153 15:50:57 -237.528775 2.5413 BFGS: 154 15:50:57 -238.211193 2.4921 BFGS: 155 15:50:57 -238.930306 2.4299 BFGS: 156 15:50:57 -239.674507 2.3579 BFGS: 157 15:50:57 -240.431591 2.2769 BFGS: 158 15:50:57 -241.189639 2.1883 BFGS: 159 15:50:57 -241.936661 2.0921 BFGS: 160 15:50:58 -242.667122 1.9933 BFGS: 161 15:50:58 -243.376597 1.8903 BFGS: 162 15:50:58 -244.061023 1.7820 BFGS: 163 15:50:58 -244.718447 1.8664 BFGS: 164 15:50:58 -245.349075 2.0226 BFGS: 165 15:50:58 -245.953647 2.1779 BFGS: 166 15:50:58 -246.533565 2.3321 BFGS: 167 15:50:58 -247.090412 2.4855 BFGS: 168 15:50:58 -247.625799 2.6371 BFGS: 169 15:50:58 -248.140861 2.7848 BFGS: 170 15:50:59 -248.636443 2.9290 BFGS: 171 15:50:59 -249.113659 3.0690 BFGS: 172 15:50:59 -249.576151 3.2399 BFGS: 173 15:50:59 -250.032038 3.4058 BFGS: 174 15:50:59 -250.483955 3.6164 BFGS: 175 15:50:59 -250.939127 3.7967 BFGS: 176 15:50:59 -251.392710 3.9701 BFGS: 177 15:50:59 -251.843413 4.1369 BFGS: 178 15:50:59 -252.290567 4.2967 BFGS: 179 15:51:00 -252.733515 4.4497 BFGS: 180 15:51:00 -253.171690 4.5951 BFGS: 181 15:51:00 -253.604594 4.7323 BFGS: 182 15:51:00 -254.070720 5.5832 BFGS: 183 15:51:00 -254.493555 6.0896 BFGS: 184 15:51:00 -254.881427 6.4043 BFGS: 185 15:51:00 -255.249426 6.4087 BFGS: 186 15:51:01 -255.609252 5.5441 BFGS: 187 15:51:01 -255.963502 5.6781 BFGS: 188 15:51:01 -256.263945 5.6300 BFGS: 189 15:51:01 -256.856774 5.4855 BFGS: 190 15:51:01 -257.376621 5.2970 BFGS: 191 15:51:02 -257.821162 5.4451 BFGS: 192 15:51:02 -258.305245 5.4348 BFGS: 193 15:51:02 -258.788382 5.0455 BFGS: 194 15:51:02 -259.291829 5.2057 BFGS: 195 15:51:02 -259.785533 5.3673 BFGS: 196 15:51:02 -260.284732 5.3827 BFGS: 197 15:51:02 -260.782968 5.3574 BFGS: 198 15:51:03 -261.278082 5.2696 BFGS: 199 15:51:03 -261.772989 5.0897 BFGS: 200 15:51:03 -262.280849 4.6657 BFGS: 201 15:51:03 -263.272937 5.2032 BFGS: 202 15:51:03 -263.721019 5.2101 BFGS: 203 15:51:03 -264.194677 4.9471 BFGS: 204 15:51:03 -264.672188 4.9123 BFGS: 205 15:51:03 -265.160178 4.9449 BFGS: 206 15:51:04 -265.660351 4.8993 BFGS: 207 15:51:04 -266.128532 4.2030 BFGS: 208 15:51:04 -266.622856 4.0595 BFGS: 209 15:51:04 -267.121654 4.0279 BFGS: 210 15:51:04 -267.615992 3.9899 BFGS: 211 15:51:04 -268.106442 3.9538 BFGS: 212 15:51:04 -268.593122 3.9155 BFGS: 213 15:51:04 -269.076220 3.8760 BFGS: 214 15:51:04 -269.555946 3.8334 BFGS: 215 15:51:05 -270.032179 3.7890 BFGS: 216 15:51:05 -270.497714 3.6188 BFGS: 217 15:51:05 -271.041433 4.3344 BFGS: 218 15:51:05 -270.641503 1.8069 BFGS: 219 15:51:05 -270.783776 2.3325 BFGS: 220 15:51:05 -271.107343 2.0563 BFGS: 221 15:51:05 -271.126037 1.7646 BFGS: 222 15:51:06 -271.147049 1.0365 BFGS: 223 15:51:06 -271.208750 2.0445 BFGS: 224 15:51:06 -271.377714 2.6038 BFGS: 225 15:51:06 -271.520802 4.2432 BFGS: 226 15:51:06 -271.538958 4.1003 BFGS: 227 15:51:06 -271.926359 2.0618 BFGS: 228 15:51:07 -272.312114 2.7741 BFGS: 229 15:51:07 -272.873110 3.2311 BFGS: 230 15:51:07 -273.544311 3.4331 BFGS: 231 15:51:07 -274.185040 3.1997 BFGS: 232 15:51:07 -274.600126 2.2732 BFGS: 233 15:51:08 -274.753439 2.3755 BFGS: 234 15:51:08 -274.766479 2.6998 BFGS: 235 15:51:08 -274.780732 3.0959 BFGS: 236 15:51:08 -274.805847 3.5589 BFGS: 237 15:51:08 -274.868585 4.0074 BFGS: 238 15:51:08 -274.960057 3.4961 BFGS: 239 15:51:09 -275.052822 3.2120 BFGS: 240 15:51:09 -275.134829 3.1422 BFGS: 241 15:51:09 -275.198336 3.2848 BFGS: 242 15:51:09 -275.264859 3.2260 BFGS: 243 15:51:09 -275.360437 3.0491 BFGS: 244 15:51:10 -275.416052 2.8878 BFGS: 245 15:51:10 -275.454620 2.7570 BFGS: 246 15:51:10 -275.485574 2.6998 BFGS: 247 15:51:10 -275.553990 2.5128 BFGS: 248 15:51:10 -275.609210 2.6266 BFGS: 249 15:51:10 -275.684676 3.0451 BFGS: 250 15:51:10 -275.834184 2.3053 BFGS: 251 15:51:10 -275.903112 2.3147 BFGS: 252 15:51:11 -275.964418 2.2829 BFGS: 253 15:51:11 -276.021460 2.4006 BFGS: 254 15:51:11 -276.065662 2.0562 BFGS: 255 15:51:11 -276.112210 2.3043 BFGS: 256 15:51:11 -276.148402 2.2463 BFGS: 257 15:51:11 -276.179152 2.2512 BFGS: 258 15:51:11 -276.203904 2.2425 BFGS: 259 15:51:11 -276.222986 2.2372 BFGS: 260 15:51:11 -276.236683 2.2312 BFGS: 261 15:51:11 -276.245474 2.2262 BFGS: 262 15:51:12 -276.250152 2.2214 BFGS: 263 15:51:12 -276.252144 2.2194 BFGS: 264 15:51:12 -276.255534 2.2199 BFGS: 265 15:51:12 -276.261753 2.2240 BFGS: 266 15:51:12 -276.269964 2.2320 BFGS: 267 15:51:13 -276.280047 2.2434 BFGS: 268 15:51:13 -276.291713 2.2579 BFGS: 269 15:51:13 -276.304660 2.2751 BFGS: 270 15:51:13 -276.318566 2.2947 BFGS: 271 15:51:13 -276.333089 2.3165 BFGS: 272 15:51:13 -276.347878 2.3398 BFGS: 273 15:51:13 -276.362554 2.3648 BFGS: 274 15:51:14 -276.376709 2.3905 BFGS: 275 15:51:14 -276.389960 2.4169 BFGS: 276 15:51:14 -276.401892 2.4434 BFGS: 277 15:51:14 -276.412126 2.4688 BFGS: 278 15:51:14 -276.420285 2.4926 BFGS: 279 15:51:14 -276.425984 2.5127 BFGS: 280 15:51:14 -276.428823 2.5223 BFGS: 281 15:51:15 -276.429361 2.5099 BFGS: 282 15:51:15 -276.430738 2.4882 BFGS: 283 15:51:15 -276.431772 2.4712 BFGS: 284 15:51:15 -276.434669 2.4540 BFGS: 285 15:51:15 -276.438299 2.4432 BFGS: 286 15:51:15 -276.443522 2.4409 BFGS: 287 15:51:15 -276.451104 2.4380 BFGS: 288 15:51:15 -276.461682 2.4322 BFGS: 289 15:51:15 -276.475858 2.4215 BFGS: 290 15:51:15 -276.494264 2.4050 BFGS: 291 15:51:16 -276.517620 2.3812 BFGS: 292 15:51:16 -276.546763 2.3486 BFGS: 293 15:51:16 -276.582764 2.3050 BFGS: 294 15:51:16 -276.626986 2.2478 BFGS: 295 15:51:16 -276.681460 2.1730 BFGS: 296 15:51:16 -276.749324 2.0735 BFGS: 297 15:51:16 -276.836022 1.9356 BFGS: 298 15:51:16 -276.952865 1.7296 BFGS: 299 15:51:17 -277.133689 1.3587 BFGS: 300 15:51:17 -277.263257 1.0268 BFGS: 301 15:51:17 -277.347102 0.7814 BFGS: 302 15:51:17 -277.383962 0.6588 BFGS: 303 15:51:17 -277.409896 0.5791 BFGS: 304 15:51:17 -277.431154 0.5163 BFGS: 305 15:51:17 -277.449516 0.4395 BFGS: 306 15:51:17 -277.466299 0.3627 BFGS: 307 15:51:18 -277.480656 0.3691 BFGS: 308 15:51:18 -277.494146 0.2987 BFGS: 309 15:51:18 -277.506208 0.2972 BFGS: 310 15:51:18 -277.517338 0.2470 BFGS: 311 15:51:18 -277.527365 0.2434 BFGS: 312 15:51:18 -277.536483 0.2019 BFGS: 313 15:51:19 -277.544585 0.1967 BFGS: 314 15:51:19 -277.551800 0.1617 BFGS: 315 15:51:19 -277.558053 0.1552 BFGS: 316 15:51:19 -277.563437 0.1219 BFGS: 317 15:51:19 -277.567893 0.1165 BFGS: 318 15:51:19 -277.571498 0.0800 BFGS: 319 15:51:19 -277.574213 0.0811 BFGS: 320 15:51:19 -277.576102 0.0338 BFGS: 321 15:51:19 -277.577122 0.0522 BFGS: 322 15:51:20 -277.577360 0.0432 BFGS: 323 15:51:20 -277.577388 0.0234 BFGS: 324 15:51:20 -277.577409 0.0148 BFGS: 325 15:51:20 -277.582645 1.0405 BFGS: 326 15:51:20 -277.548518 4.5731 BFGS: 327 15:51:20 -277.587663 1.2333 BFGS: 328 15:51:20 -277.592654 1.0334 BFGS: 329 15:51:20 -277.563196 4.6480 BFGS: 330 15:51:21 -277.595467 0.5995 BFGS: 331 15:51:21 -277.596239 0.3018 BFGS: 332 15:51:21 -277.596510 0.0918 BFGS: 333 15:51:21 -277.596572 0.0840 BFGS: 334 15:51:21 -277.596765 0.0289 BFGS: 335 15:51:21 -277.596791 0.0246 BFGS: 336 15:51:21 -277.596843 0.0087 BFGS: 337 15:51:21 -277.596845 0.0020 BFGS: 338 15:51:22 -277.596845 0.0008 BFGS: 339 15:51:22 -277.596845 0.0006 BFGS: 340 15:51:22 -277.596845 0.0001 BFGS: 341 15:51:22 -277.596845 0.0000 BFGS: 342 15:51:22 -277.596845 0.0000 BFGS: 343 15:51:22 -277.596845 0.0000 BFGS: 344 15:51:23 -277.596845 0.0000 BFGS: 345 15:51:23 -277.596845 0.0000 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 15:51:26 495.488431 121.4325 BFGS: 1 15:51:26 252.207631 83.3186 BFGS: 2 15:51:26 109.315409 61.8085 BFGS: 3 15:51:26 37.313528 50.9120 BFGS: 4 15:51:26 -17.284237 52.6260 BFGS: 5 15:51:26 -60.707135 38.7194 BFGS: 6 15:51:26 -95.007668 32.0121 BFGS: 7 15:51:26 -124.701477 25.4228 BFGS: 8 15:51:27 -151.161852 18.2102 BFGS: 9 15:51:27 -167.145181 12.4211 BFGS: 10 15:51:27 -176.395492 7.6338 BFGS: 11 15:51:27 -180.556419 2.8866 BFGS: 12 15:51:27 -181.056864 1.2540 BFGS: 13 15:51:27 -181.208476 1.4335 BFGS: 14 15:51:27 -181.430102 1.6445 BFGS: 15 15:51:27 -181.616836 1.7963 BFGS: 16 15:51:28 -181.800456 2.1646 BFGS: 17 15:51:28 -181.987277 2.4366 BFGS: 18 15:51:28 -182.178150 2.6485 BFGS: 19 15:51:28 -182.372788 2.8190 BFGS: 20 15:51:28 -182.570679 2.9578 BFGS: 21 15:51:28 -182.771262 3.0717 BFGS: 22 15:51:28 -182.974055 3.1649 BFGS: 23 15:51:28 -183.178567 3.2404 BFGS: 24 15:51:28 -183.384382 3.3002 BFGS: 25 15:51:29 -183.591190 3.3459 BFGS: 26 15:51:29 -183.798669 3.3789 BFGS: 27 15:51:29 -184.007090 3.3883 BFGS: 28 15:51:29 -184.215364 3.4018 BFGS: 29 15:51:29 -184.423664 3.4081 BFGS: 30 15:51:29 -184.631691 3.4079 BFGS: 31 15:51:29 -184.839143 3.4017 BFGS: 32 15:51:29 -185.045726 3.3898 BFGS: 33 15:51:29 -185.251226 3.3723 BFGS: 34 15:51:30 -185.455379 3.3500 BFGS: 35 15:51:30 -185.657930 3.3231 BFGS: 36 15:51:30 -185.859910 3.2924 BFGS: 37 15:51:30 -186.073393 3.2698 BFGS: 38 15:51:30 -186.288233 3.2346 BFGS: 39 15:51:30 -186.503013 3.1977 BFGS: 40 15:51:30 -186.717428 3.1654 BFGS: 41 15:51:30 -186.931292 3.1406 BFGS: 42 15:51:30 -187.145306 3.1154 BFGS: 43 15:51:30 -187.359200 3.0980 BFGS: 44 15:51:31 -187.573702 3.0832 BFGS: 45 15:51:31 -187.789066 3.0737 BFGS: 46 15:51:31 -188.006096 3.0683 BFGS: 47 15:51:31 -188.225555 3.0675 BFGS: 48 15:51:31 -188.449183 3.0712 BFGS: 49 15:51:31 -188.679549 3.0798 BFGS: 50 15:51:31 -188.919981 3.0919 BFGS: 51 15:51:31 -189.174663 3.1073 BFGS: 52 15:51:31 -189.448993 3.1249 BFGS: 53 15:51:31 -189.749741 3.1433 BFGS: 54 15:51:31 -190.085604 3.1603 BFGS: 55 15:51:32 -190.468107 3.1735 BFGS: 56 15:51:32 -190.910518 3.1783 BFGS: 57 15:51:32 -191.427129 3.1706 BFGS: 58 15:51:32 -192.033208 3.1473 BFGS: 59 15:51:32 -192.744714 3.1044 BFGS: 60 15:51:32 -193.579878 3.0753 BFGS: 61 15:51:32 -194.594394 2.9929 BFGS: 62 15:51:32 -195.830618 2.8736 BFGS: 63 15:51:32 -197.418810 2.7259 BFGS: 64 15:51:33 -199.546816 3.0539 BFGS: 65 15:51:33 -202.477136 3.5639 BFGS: 66 15:51:33 -206.493198 4.1049 BFGS: 67 15:51:33 -211.743405 4.5257 BFGS: 68 15:51:33 -217.644129 4.9306 BFGS: 69 15:51:33 -224.126906 4.1066 BFGS: 70 15:51:33 -226.358182 3.4065 BFGS: 71 15:51:33 -227.850449 2.7373 BFGS: 72 15:51:33 -228.953016 2.0609 BFGS: 73 15:51:33 -229.703516 1.4101 BFGS: 74 15:51:34 -230.162057 1.0587 BFGS: 75 15:51:34 -230.400237 0.8835 BFGS: 76 15:51:34 -230.491660 1.0563 BFGS: 77 15:51:34 -230.522749 1.0379 BFGS: 78 15:51:34 -230.570912 0.9133 BFGS: 79 15:51:34 -230.622028 0.7510 BFGS: 80 15:51:34 -230.675343 0.5834 BFGS: 81 15:51:34 -230.729513 0.4708 BFGS: 82 15:51:34 -230.783404 0.4845 BFGS: 83 15:51:34 -230.836469 0.4908 BFGS: 84 15:51:35 -230.888398 0.4922 BFGS: 85 15:51:35 -230.939135 0.4905 BFGS: 86 15:51:35 -230.988684 0.4868 BFGS: 87 15:51:35 -231.037134 0.4817 BFGS: 88 15:51:35 -231.084571 0.4758 BFGS: 89 15:51:35 -231.131135 0.4694 BFGS: 90 15:51:35 -231.176918 0.4628 BFGS: 91 15:51:35 -231.222025 0.4956 BFGS: 92 15:51:35 -231.266586 0.5404 BFGS: 93 15:51:35 -231.310676 0.5805 BFGS: 94 15:51:36 -231.354423 0.6169 BFGS: 95 15:51:36 -231.397908 0.6500 BFGS: 96 15:51:36 -231.441222 0.6805 BFGS: 97 15:51:36 -231.484449 0.7089 BFGS: 98 15:51:36 -231.527670 0.7352 BFGS: 99 15:51:36 -231.570957 0.7600 BFGS: 100 15:51:36 -231.614373 0.7832 BFGS: 101 15:51:36 -231.657963 0.8057 BFGS: 102 15:51:36 -231.701772 0.8269 BFGS: 103 15:51:36 -231.745855 0.8474 BFGS: 104 15:51:37 -231.791830 0.8679 BFGS: 105 15:51:37 -231.844735 0.9000 BFGS: 106 15:51:37 -231.899067 0.9704 BFGS: 107 15:51:37 -231.955411 1.0019 BFGS: 108 15:51:37 -232.013740 0.9745 BFGS: 109 15:51:37 -232.069628 0.9212 BFGS: 110 15:51:37 -232.146179 0.9877 BFGS: 111 15:51:37 -232.221719 1.0401 BFGS: 112 15:51:37 -232.300919 1.0758 BFGS: 113 15:51:37 -232.382881 1.1003 BFGS: 114 15:51:38 -232.468350 1.1153 BFGS: 115 15:51:38 -232.557683 1.1237 BFGS: 116 15:51:38 -232.651141 1.1269 BFGS: 117 15:51:38 -232.748811 1.1265 BFGS: 118 15:51:38 -232.850749 1.1233 BFGS: 119 15:51:38 -232.956968 1.1182 BFGS: 120 15:51:38 -233.067443 1.1119 BFGS: 121 15:51:39 -233.182144 1.1048 BFGS: 122 15:51:39 -233.300998 1.0973 BFGS: 123 15:51:39 -233.423941 1.0897 BFGS: 124 15:51:39 -233.550862 1.0818 BFGS: 125 15:51:39 -233.681758 1.0736 BFGS: 126 15:51:39 -233.816645 1.0652 BFGS: 127 15:51:40 -233.955562 1.0567 BFGS: 128 15:51:40 -234.098672 1.0486 BFGS: 129 15:51:40 -234.246213 1.0408 BFGS: 130 15:51:40 -234.398639 1.0334 BFGS: 131 15:51:40 -234.556499 1.0263 BFGS: 132 15:51:40 -234.720434 1.0193 BFGS: 133 15:51:40 -234.891155 1.0130 BFGS: 134 15:51:40 -235.069405 1.0073 BFGS: 135 15:51:41 -235.255929 1.0020 BFGS: 136 15:51:41 -235.451517 0.9963 BFGS: 137 15:51:41 -235.655595 0.9908 BFGS: 138 15:51:41 -235.875032 1.0263 BFGS: 139 15:51:41 -236.115250 1.0797 BFGS: 140 15:51:41 -236.377481 1.1347 BFGS: 141 15:51:41 -236.662891 1.1910 BFGS: 142 15:51:41 -236.972638 1.2487 BFGS: 143 15:51:41 -237.307656 1.3075 BFGS: 144 15:51:42 -237.668706 1.3675 BFGS: 145 15:51:42 -238.056255 1.4285 BFGS: 146 15:51:42 -238.472832 1.5036 BFGS: 147 15:51:42 -238.926430 1.5776 BFGS: 148 15:51:42 -239.415614 1.6507 BFGS: 149 15:51:42 -239.939058 1.7229 BFGS: 150 15:51:42 -240.494576 1.7933 BFGS: 151 15:51:43 -241.079182 1.8613 BFGS: 152 15:51:43 -241.689404 1.9264 BFGS: 153 15:51:43 -242.321124 1.9887 BFGS: 154 15:51:43 -242.969595 2.0468 BFGS: 155 15:51:43 -243.630031 2.1028 BFGS: 156 15:51:43 -244.298406 2.1579 BFGS: 157 15:51:44 -244.971511 2.2128 BFGS: 158 15:51:44 -245.646471 2.2676 BFGS: 159 15:51:44 -246.321010 2.3225 BFGS: 160 15:51:44 -246.993040 2.3784 BFGS: 161 15:51:44 -247.661466 2.4366 BFGS: 162 15:51:44 -248.326058 2.4964 BFGS: 163 15:51:44 -248.987009 2.5569 BFGS: 164 15:51:44 -249.643533 2.6178 BFGS: 165 15:51:44 -250.295399 2.6794 BFGS: 166 15:51:44 -250.942140 2.7407 BFGS: 167 15:51:45 -251.583701 2.8013 BFGS: 168 15:51:45 -252.221444 2.8960 BFGS: 169 15:51:45 -252.873791 3.0285 BFGS: 170 15:51:45 -253.546642 3.1443 BFGS: 171 15:51:45 -254.227625 3.2519 BFGS: 172 15:51:45 -254.915003 3.3532 BFGS: 173 15:51:45 -255.607425 3.4487 BFGS: 174 15:51:45 -256.303260 3.5378 BFGS: 175 15:51:46 -257.000662 3.6206 BFGS: 176 15:51:46 -257.697974 3.6963 BFGS: 177 15:51:46 -258.393211 3.7644 BFGS: 178 15:51:46 -259.084544 3.8244 BFGS: 179 15:51:46 -259.770241 3.8759 BFGS: 180 15:51:46 -260.450126 3.9185 BFGS: 181 15:51:47 -261.121716 3.9572 BFGS: 182 15:51:47 -261.740783 3.9605 BFGS: 183 15:51:47 -262.495981 6.3598 BFGS: 184 15:51:47 -263.054993 6.0841 BFGS: 185 15:51:47 -263.614201 5.6333 BFGS: 186 15:51:48 -264.185579 5.4767 BFGS: 187 15:51:48 -264.755357 5.4119 BFGS: 188 15:51:48 -265.320825 5.3952 BFGS: 189 15:51:48 -265.884883 5.5719 BFGS: 190 15:51:48 -266.431430 5.4337 BFGS: 191 15:51:48 -266.979573 5.5238 BFGS: 192 15:51:48 -267.516991 5.5742 BFGS: 193 15:51:49 -268.048590 5.7336 BFGS: 194 15:51:49 -268.568876 5.9134 BFGS: 195 15:51:49 -269.078561 6.1660 BFGS: 196 15:51:49 -269.576397 6.4783 BFGS: 197 15:51:49 -270.060397 6.7877 BFGS: 198 15:51:49 -270.533679 7.0732 BFGS: 199 15:51:49 -271.002420 7.1891 BFGS: 200 15:51:49 -271.475832 6.7477 BFGS: 201 15:51:49 -271.982606 4.2595 BFGS: 202 15:51:50 -272.622229 3.2435 BFGS: 203 15:51:50 -273.299268 3.2899 BFGS: 204 15:51:50 -273.960192 3.3414 BFGS: 205 15:51:50 -274.588196 3.9315 BFGS: 206 15:51:50 -274.227913 2.0140 BFGS: 207 15:51:50 -274.445696 1.7303 BFGS: 208 15:51:50 -274.638800 1.5219 BFGS: 209 15:51:50 -274.858628 3.2233 BFGS: 210 15:51:50 -275.039578 3.6526 BFGS: 211 15:51:51 -275.276173 3.9727 BFGS: 212 15:51:51 -275.514248 3.4697 BFGS: 213 15:51:51 -275.523934 7.0021 BFGS: 214 15:51:51 -275.720696 2.1753 BFGS: 215 15:51:51 -275.759085 0.9964 BFGS: 216 15:51:51 -275.765074 0.5809 BFGS: 217 15:51:51 -275.768856 0.6323 BFGS: 218 15:51:51 -275.775820 0.8134 BFGS: 219 15:51:51 -275.780107 0.9261 BFGS: 220 15:51:51 -275.783457 1.0034 BFGS: 221 15:51:52 -275.787258 1.1005 BFGS: 222 15:51:52 -275.791369 1.0808 BFGS: 223 15:51:52 -275.812070 0.9278 BFGS: 224 15:51:52 -275.816580 0.8162 BFGS: 225 15:51:52 -275.824571 0.7379 BFGS: 226 15:51:52 -275.833230 0.7216 BFGS: 227 15:51:52 -275.840960 0.7439 BFGS: 228 15:51:53 -275.847772 0.7933 BFGS: 229 15:51:53 -275.853208 0.8975 BFGS: 230 15:51:53 -275.856114 1.0338 BFGS: 231 15:51:53 -275.858419 1.1051 BFGS: 232 15:51:53 -275.860796 1.1923 BFGS: 233 15:51:53 -275.863471 1.2519 BFGS: 234 15:51:53 -275.871431 1.3521 BFGS: 235 15:51:53 -275.887532 1.4438 BFGS: 236 15:51:54 -275.921766 1.4943 BFGS: 237 15:51:54 -275.971083 1.4090 BFGS: 238 15:51:54 -276.000391 1.2672 BFGS: 239 15:51:54 -276.020014 1.1023 BFGS: 240 15:51:54 -276.029487 0.9244 BFGS: 241 15:51:54 -276.030459 0.8718 BFGS: 242 15:51:54 -276.030765 0.8666 BFGS: 243 15:51:54 -276.031113 0.8791 BFGS: 244 15:51:55 -276.031303 0.8892 BFGS: 245 15:51:55 -276.032411 0.9345 BFGS: 246 15:51:55 -276.034625 0.9937 BFGS: 247 15:51:55 -276.040996 1.1026 BFGS: 248 15:51:55 -276.052301 1.2139 BFGS: 249 15:51:55 -276.068046 1.3056 BFGS: 250 15:51:55 -276.087958 1.3811 BFGS: 251 15:51:55 -276.111382 1.4436 BFGS: 252 15:51:55 -276.137690 1.4955 BFGS: 253 15:51:55 -276.166429 1.5388 BFGS: 254 15:51:56 -276.197225 1.5747 BFGS: 255 15:51:56 -276.229797 1.6044 BFGS: 256 15:51:56 -276.263908 1.6285 BFGS: 257 15:51:56 -276.299323 1.6476 BFGS: 258 15:51:56 -276.335874 1.6619 BFGS: 259 15:51:56 -276.373437 1.6720 BFGS: 260 15:51:56 -276.411870 1.6780 BFGS: 261 15:51:56 -276.451082 1.6801 BFGS: 262 15:51:56 -276.490950 1.6788 BFGS: 263 15:51:56 -276.531381 1.6740 BFGS: 264 15:51:56 -276.572277 1.6659 BFGS: 265 15:51:56 -276.613525 1.6548 BFGS: 266 15:51:57 -276.654999 1.6406 BFGS: 267 15:51:57 -276.696633 1.6235 BFGS: 268 15:51:57 -276.738361 1.6038 BFGS: 269 15:51:57 -276.780082 1.5816 BFGS: 270 15:51:57 -276.821697 1.5566 BFGS: 271 15:51:57 -276.863137 1.5291 BFGS: 272 15:51:57 -276.904293 1.4992 BFGS: 273 15:51:57 -276.945088 1.4670 BFGS: 274 15:51:57 -276.985436 1.4324 BFGS: 275 15:51:57 -277.025283 1.3956 BFGS: 276 15:51:57 -277.064531 1.3568 BFGS: 277 15:51:57 -277.103076 1.3155 BFGS: 278 15:51:58 -277.140776 1.2722 BFGS: 279 15:51:58 -277.177425 1.2274 BFGS: 280 15:51:58 -277.212918 1.1807 BFGS: 281 15:51:58 -277.247185 1.1332 BFGS: 282 15:51:58 -277.280130 1.0842 BFGS: 283 15:51:58 -277.311674 1.0344 BFGS: 284 15:51:58 -277.341786 0.9831 BFGS: 285 15:51:58 -277.370388 0.9319 BFGS: 286 15:51:58 -277.397456 0.8791 BFGS: 287 15:51:58 -277.422914 0.8257 BFGS: 288 15:51:58 -277.446663 0.7710 BFGS: 289 15:51:58 -277.468716 0.7155 BFGS: 290 15:51:58 -277.489030 0.6594 BFGS: 291 15:51:58 -277.507591 0.6012 BFGS: 292 15:51:58 -277.524322 0.5431 BFGS: 293 15:51:58 -277.539138 0.4816 BFGS: 294 15:51:59 -277.551108 0.4212 BFGS: 295 15:51:59 -277.559322 0.2589 BFGS: 296 15:51:59 -277.566560 0.2911 BFGS: 297 15:51:59 -277.572039 0.1806 BFGS: 298 15:51:59 -277.575714 0.1441 BFGS: 299 15:51:59 -277.577258 0.0169 BFGS: 300 15:51:59 -277.577346 0.0239 BFGS: 301 15:51:59 -277.577804 0.1379 BFGS: 302 15:51:59 -277.582564 0.7200 BFGS: 303 15:51:59 -277.595439 0.3314 BFGS: 304 15:51:59 -277.595881 0.6249 BFGS: 305 15:51:59 -277.595656 0.6367 BFGS: 306 15:51:59 -277.596772 0.0642 BFGS: 307 15:51:59 -277.596826 0.0231 BFGS: 308 15:51:59 -277.596834 0.0058 BFGS: 309 15:52:00 -277.596843 0.0079 BFGS: 310 15:52:00 -277.596845 0.0041 BFGS: 311 15:52:00 -277.596845 0.0003 BFGS: 312 15:52:00 -277.596845 0.0001 BFGS: 313 15:52:00 -277.596845 0.0000 BFGS: 314 15:52:00 -277.596845 0.0000 BFGS: 315 15:52:00 -277.596845 0.0000 BFGS: 316 15:52:00 -277.596845 0.0000 BFGS: 317 15:52:00 -277.596845 0.0000 BFGS: 318 15:52:00 -277.596845 0.0000 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