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: MEAM_LAMMPS_KimLee_2008_TiN__MO_070542625990_002 ==== 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 15:51:35 -211.179415 4.1488 BFGS: 1 15:51:35 -179.552394 39.3153 BFGS: 2 15:51:35 -211.904619 2.0982 BFGS: 3 15:51:35 -211.936278 2.6738 BFGS: 4 15:51:36 -212.198634 2.1533 BFGS: 5 15:51:36 -212.360408 1.9589 BFGS: 6 15:51:36 -212.532942 1.8562 BFGS: 7 15:51:36 -212.698960 1.7902 BFGS: 8 15:51:36 -212.862659 1.7412 BFGS: 9 15:51:36 -213.025082 1.7021 BFGS: 10 15:51:36 -213.186563 1.6697 BFGS: 11 15:51:36 -213.347211 1.6419 BFGS: 12 15:51:36 -213.507045 1.6177 BFGS: 13 15:51:36 -213.666052 1.5961 BFGS: 14 15:51:36 -213.824203 1.5767 BFGS: 15 15:51:37 -213.981466 1.5589 BFGS: 16 15:51:37 -214.137811 1.5424 BFGS: 17 15:51:37 -214.293210 1.5269 BFGS: 18 15:51:37 -214.447642 1.5123 BFGS: 19 15:51:37 -214.601178 1.5025 BFGS: 20 15:51:37 -214.757747 1.5531 BFGS: 21 15:51:37 -214.906715 1.4907 BFGS: 22 15:51:37 -215.059325 1.4761 BFGS: 23 15:51:37 -215.209088 1.4695 BFGS: 24 15:51:37 -215.357507 1.4629 BFGS: 25 15:51:37 -215.504610 1.4556 BFGS: 26 15:51:38 -215.650442 1.4476 BFGS: 27 15:51:38 -215.795044 1.4391 BFGS: 28 15:51:38 -215.938448 1.4302 BFGS: 29 15:51:38 -216.080683 1.4209 BFGS: 30 15:51:38 -216.221770 1.4114 BFGS: 31 15:51:38 -216.361732 1.4016 BFGS: 32 15:51:38 -216.500584 1.3917 BFGS: 33 15:51:38 -216.638344 1.3816 BFGS: 34 15:51:38 -216.775025 1.3715 BFGS: 35 15:51:39 -216.910639 1.3613 BFGS: 36 15:51:39 -217.045200 1.3510 BFGS: 37 15:51:39 -217.178719 1.3406 BFGS: 38 15:51:39 -217.311205 1.3303 BFGS: 39 15:51:39 -217.442670 1.3199 BFGS: 40 15:51:39 -217.573122 1.3095 BFGS: 41 15:51:39 -217.702571 1.2991 BFGS: 42 15:51:39 -217.831026 1.2887 BFGS: 43 15:51:39 -217.958496 1.2783 BFGS: 44 15:51:39 -218.084989 1.2680 BFGS: 45 15:51:40 -218.210514 1.2576 BFGS: 46 15:51:40 -218.335078 1.2473 BFGS: 47 15:51:40 -218.458689 1.2369 BFGS: 48 15:51:40 -218.581355 1.2266 BFGS: 49 15:51:40 -218.703085 1.2163 BFGS: 50 15:51:40 -218.823884 1.2061 BFGS: 51 15:51:40 -218.943761 1.1958 BFGS: 52 15:51:40 -219.062723 1.1856 BFGS: 53 15:51:40 -219.180777 1.1754 BFGS: 54 15:51:40 -219.297930 1.1653 BFGS: 55 15:51:40 -219.414190 1.1552 BFGS: 56 15:51:40 -219.529562 1.1451 BFGS: 57 15:51:41 -219.644055 1.1350 BFGS: 58 15:51:41 -219.757674 1.1250 BFGS: 59 15:51:41 -219.870426 1.1150 BFGS: 60 15:51:41 -219.982319 1.1051 BFGS: 61 15:51:41 -220.093358 1.0952 BFGS: 62 15:51:41 -220.203550 1.0853 BFGS: 63 15:51:41 -220.312901 1.0755 BFGS: 64 15:51:41 -220.421419 1.0657 BFGS: 65 15:51:41 -220.529108 1.0560 BFGS: 66 15:51:41 -220.635975 1.0463 BFGS: 67 15:51:42 -220.742027 1.0367 BFGS: 68 15:51:42 -220.847270 1.0271 BFGS: 69 15:51:42 -220.951709 1.0175 BFGS: 70 15:51:42 -221.055352 1.0081 BFGS: 71 15:51:42 -221.158202 0.9986 BFGS: 72 15:51:42 -221.260268 0.9892 BFGS: 73 15:51:42 -221.361554 0.9799 BFGS: 74 15:51:42 -221.462067 0.9706 BFGS: 75 15:51:42 -221.561811 0.9614 BFGS: 76 15:51:42 -221.660794 0.9522 BFGS: 77 15:51:42 -221.759021 0.9431 BFGS: 78 15:51:43 -221.856497 0.9341 BFGS: 79 15:51:43 -221.953228 0.9251 BFGS: 80 15:51:43 -222.049220 0.9162 BFGS: 81 15:51:43 -222.144479 0.9073 BFGS: 82 15:51:43 -222.239009 0.8985 BFGS: 83 15:51:43 -222.332817 0.8898 BFGS: 84 15:51:43 -222.425908 0.8811 BFGS: 85 15:51:43 -222.518287 0.8725 BFGS: 86 15:51:43 -222.609960 0.8640 BFGS: 87 15:51:44 -222.700933 0.8555 BFGS: 88 15:51:44 -222.791210 0.8471 BFGS: 89 15:51:44 -222.880796 0.8388 BFGS: 90 15:51:44 -222.969699 0.8305 BFGS: 91 15:51:44 -223.057921 0.8224 BFGS: 92 15:51:44 -223.145470 0.8143 BFGS: 93 15:51:44 -223.232349 0.8062 BFGS: 94 15:51:44 -223.318565 0.7983 BFGS: 95 15:51:44 -223.404122 0.7904 BFGS: 96 15:51:44 -223.489026 0.7826 BFGS: 97 15:51:45 -223.573293 0.7753 BFGS: 98 15:51:45 -223.656953 0.7689 BFGS: 99 15:51:45 -223.740060 0.7637 BFGS: 100 15:51:45 -223.822685 0.7600 BFGS: 101 15:51:45 -223.904915 0.7580 BFGS: 102 15:51:45 -223.986848 0.7576 BFGS: 103 15:51:45 -224.068584 0.7586 BFGS: 104 15:51:46 -224.150220 0.7608 BFGS: 105 15:51:46 -224.231852 0.7637 BFGS: 106 15:51:46 -224.313571 0.7665 BFGS: 107 15:51:46 -224.395395 0.7683 BFGS: 108 15:51:47 -224.477295 0.7683 BFGS: 109 15:51:47 -224.559173 0.7649 BFGS: 110 15:51:47 -224.640897 0.7563 BFGS: 111 15:51:47 -224.722209 0.7404 BFGS: 112 15:51:47 -224.802718 0.7149 BFGS: 113 15:51:48 -224.881865 0.6766 BFGS: 114 15:51:48 -224.958873 0.6367 BFGS: 115 15:51:48 -225.032996 0.6259 BFGS: 116 15:51:48 -225.105922 0.6173 BFGS: 117 15:51:48 -225.177508 0.6127 BFGS: 118 15:51:48 -225.248594 0.6080 BFGS: 119 15:51:48 -225.319157 0.6033 BFGS: 120 15:51:48 -225.389202 0.5986 BFGS: 121 15:51:48 -225.458734 0.5940 BFGS: 122 15:51:48 -225.527758 0.5894 BFGS: 123 15:51:49 -225.596277 0.5849 BFGS: 124 15:51:49 -225.664294 0.5803 BFGS: 125 15:51:49 -225.731814 0.5758 BFGS: 126 15:51:49 -225.798840 0.5714 BFGS: 127 15:51:49 -225.865374 0.5670 BFGS: 128 15:51:49 -225.931422 0.5626 BFGS: 129 15:51:49 -225.996985 0.5582 BFGS: 130 15:51:49 -226.062068 0.5539 BFGS: 131 15:51:49 -226.126673 0.5496 BFGS: 132 15:51:50 -226.190803 0.5453 BFGS: 133 15:51:50 -226.254462 0.5411 BFGS: 134 15:51:50 -226.317653 0.5369 BFGS: 135 15:51:50 -226.380379 0.5327 BFGS: 136 15:51:50 -226.442643 0.5285 BFGS: 137 15:51:50 -226.504448 0.5244 BFGS: 138 15:51:50 -226.565797 0.5203 BFGS: 139 15:51:50 -226.626693 0.5163 BFGS: 140 15:51:50 -226.687140 0.5123 BFGS: 141 15:51:50 -226.747139 0.5083 BFGS: 142 15:51:51 -226.806695 0.5043 BFGS: 143 15:51:51 -226.865810 0.5004 BFGS: 144 15:51:51 -226.924488 0.4964 BFGS: 145 15:51:51 -226.982730 0.4926 BFGS: 146 15:51:51 -227.040540 0.4887 BFGS: 147 15:51:51 -227.097921 0.4849 BFGS: 148 15:51:51 -227.154875 0.4811 BFGS: 149 15:51:51 -227.211406 0.4773 BFGS: 150 15:51:52 -227.267517 0.4736 BFGS: 151 15:51:52 -227.323210 0.4699 BFGS: 152 15:51:52 -227.378491 0.4663 BFGS: 153 15:51:52 -227.433410 0.4636 BFGS: 154 15:51:52 -227.488093 0.4626 BFGS: 155 15:51:52 -227.542759 0.4642 BFGS: 156 15:51:53 -227.597764 0.4692 BFGS: 157 15:51:53 -227.653630 0.4781 BFGS: 158 15:51:53 -227.711014 0.4921 BFGS: 159 15:51:53 -227.770800 0.5122 BFGS: 160 15:51:53 -227.834223 0.5400 BFGS: 161 15:51:53 -227.903078 0.5775 BFGS: 162 15:51:53 -227.980113 0.6276 BFGS: 163 15:51:54 -228.069708 0.6939 BFGS: 164 15:51:54 -228.178911 0.7799 BFGS: 165 15:51:54 -228.318211 0.8838 BFGS: 166 15:51:54 -228.498092 0.9808 BFGS: 167 15:51:54 -228.709653 0.9835 BFGS: 168 15:51:54 -228.890066 0.7458 BFGS: 169 15:51:54 -228.975252 0.4244 BFGS: 170 15:51:54 -229.016314 0.2978 BFGS: 171 15:51:54 -229.058547 0.5577 BFGS: 172 15:51:55 -229.100572 0.7377 BFGS: 173 15:51:55 -229.143118 0.8600 BFGS: 174 15:51:55 -229.186147 0.9486 BFGS: 175 15:51:55 -229.229546 1.0150 BFGS: 176 15:51:55 -229.273210 1.0657 BFGS: 177 15:51:55 -229.317051 1.1048 BFGS: 178 15:51:55 -229.360994 1.1349 BFGS: 179 15:51:55 -229.404976 1.1581 BFGS: 180 15:51:55 -229.448942 1.1756 BFGS: 181 15:51:55 -229.492846 1.1887 BFGS: 182 15:51:55 -229.536646 1.1982 BFGS: 183 15:51:56 -229.580308 1.2049 BFGS: 184 15:51:56 -229.623803 1.2092 BFGS: 185 15:51:56 -229.667104 1.2117 BFGS: 186 15:51:56 -229.710191 1.2128 BFGS: 187 15:51:56 -229.753044 1.2128 BFGS: 188 15:51:56 -229.795649 1.2119 BFGS: 189 15:51:56 -229.837993 1.2103 BFGS: 190 15:51:56 -229.880066 1.2084 BFGS: 191 15:51:56 -229.921889 1.2056 BFGS: 192 15:51:56 -229.964614 1.1988 BFGS: 193 15:51:56 -230.011286 1.1911 BFGS: 194 15:51:56 -230.061571 1.1995 BFGS: 195 15:51:56 -230.112838 1.2289 BFGS: 196 15:51:57 -230.163537 1.2722 BFGS: 197 15:51:57 -230.213125 1.3225 BFGS: 198 15:51:57 -230.261502 1.3754 BFGS: 199 15:51:57 -230.308732 1.4287 BFGS: 200 15:51:57 -230.354929 1.4811 BFGS: 201 15:51:57 -230.400221 1.5322 BFGS: 202 15:51:57 -230.444738 1.5816 BFGS: 203 15:51:57 -230.488611 1.6295 BFGS: 204 15:51:57 -230.531995 1.6760 BFGS: 205 15:51:58 -230.575253 1.7220 BFGS: 206 15:51:58 -230.618321 1.7669 BFGS: 207 15:51:58 -230.661150 1.8098 BFGS: 208 15:51:58 -230.703696 1.8501 BFGS: 209 15:51:58 -230.745920 1.8871 BFGS: 210 15:51:58 -230.787788 1.9206 BFGS: 211 15:51:58 -230.829276 1.9499 BFGS: 212 15:51:58 -230.870367 1.9749 BFGS: 213 15:51:59 -230.911052 1.9952 BFGS: 214 15:51:59 -230.951333 2.0107 BFGS: 215 15:51:59 -230.991219 2.0214 BFGS: 216 15:51:59 -231.030736 2.0271 BFGS: 217 15:51:59 -231.069923 2.0279 BFGS: 218 15:51:59 -231.108845 2.0239 BFGS: 219 15:51:59 -231.147596 2.0154 BFGS: 220 15:51:59 -231.186316 2.0027 BFGS: 221 15:51:59 -231.225184 1.9862 BFGS: 222 15:52:00 -231.264336 1.9663 BFGS: 223 15:52:00 -231.311196 1.9546 BFGS: 224 15:52:00 -231.371497 1.9573 BFGS: 225 15:52:00 -231.412816 1.9266 BFGS: 226 15:52:00 -231.455580 1.8940 BFGS: 227 15:52:00 -231.869005 1.9455 BFGS: 228 15:52:00 -231.901054 1.8942 BFGS: 229 15:52:00 -231.931936 1.8337 BFGS: 230 15:52:01 -231.961855 1.7656 BFGS: 231 15:52:01 -231.990932 1.6911 BFGS: 232 15:52:01 -232.019242 1.6115 BFGS: 233 15:52:01 -232.046828 1.5276 BFGS: 234 15:52:01 -232.073715 1.4405 BFGS: 235 15:52:01 -232.099915 1.3510 BFGS: 236 15:52:01 -232.125438 1.2598 BFGS: 237 15:52:02 -232.150288 1.1676 BFGS: 238 15:52:02 -232.174466 1.0751 BFGS: 239 15:52:02 -232.197971 0.9829 BFGS: 240 15:52:02 -232.220812 0.8916 BFGS: 241 15:52:02 -232.243151 0.8013 BFGS: 242 15:52:02 -232.265443 0.7113 BFGS: 243 15:52:02 -232.288653 0.6173 BFGS: 244 15:52:02 -232.315168 0.5059 BFGS: 245 15:52:03 -232.353321 0.3526 BFGS: 246 15:52:03 -232.434339 0.6060 BFGS: 247 15:52:03 -232.478034 0.9278 BFGS: 248 15:52:03 -232.540199 1.0985 BFGS: 249 15:52:03 -232.643203 1.1084 BFGS: 250 15:52:03 -232.748007 0.8088 BFGS: 251 15:52:03 -232.754181 0.3858 BFGS: 252 15:52:04 -232.769885 0.3641 BFGS: 253 15:52:04 -232.753885 0.7898 BFGS: 254 15:52:04 -232.773563 0.4958 BFGS: 255 15:52:04 -232.775085 0.4315 BFGS: 256 15:52:04 -232.778026 0.3781 BFGS: 257 15:52:04 -232.787114 0.3808 BFGS: 258 15:52:04 -232.796178 0.6845 BFGS: 259 15:52:04 -232.805821 0.9415 BFGS: 260 15:52:05 -232.815535 1.1445 BFGS: 261 15:52:05 -232.825435 1.3130 BFGS: 262 15:52:05 -232.835557 1.4571 BFGS: 263 15:52:05 -232.845930 1.5829 BFGS: 264 15:52:05 -232.856626 1.6945 BFGS: 265 15:52:05 -232.867819 1.7960 BFGS: 266 15:52:05 -232.884612 1.7826 BFGS: 267 15:52:05 -232.904608 1.7287 BFGS: 268 15:52:05 -232.923737 1.7094 BFGS: 269 15:52:05 -232.940621 1.7171 BFGS: 270 15:52:05 -232.957618 1.7227 BFGS: 271 15:52:05 -232.974572 1.7276 BFGS: 272 15:52:05 -232.991473 1.7315 BFGS: 273 15:52:05 -233.008327 1.7343 BFGS: 274 15:52:05 -233.025141 1.7361 BFGS: 275 15:52:06 -233.041918 1.7371 BFGS: 276 15:52:06 -233.058658 1.7374 BFGS: 277 15:52:06 -233.075356 1.7376 BFGS: 278 15:52:06 -233.092001 1.7379 BFGS: 279 15:52:06 -233.108574 1.7387 BFGS: 280 15:52:06 -233.125045 1.7408 BFGS: 281 15:52:06 -233.141236 1.7463 BFGS: 282 15:52:06 -233.157528 1.7467 BFGS: 283 15:52:06 -233.173737 1.7473 BFGS: 284 15:52:06 -233.189969 1.7457 BFGS: 285 15:52:06 -233.206183 1.7467 BFGS: 286 15:52:06 -233.222630 1.7454 BFGS: 287 15:52:06 -233.239583 1.7373 BFGS: 288 15:52:07 -233.257329 1.7191 BFGS: 289 15:52:07 -233.276165 1.6883 BFGS: 290 15:52:07 -233.296386 1.6442 BFGS: 291 15:52:07 -233.318283 1.5871 BFGS: 292 15:52:07 -233.342146 1.5185 BFGS: 293 15:52:07 -233.368276 1.4407 BFGS: 294 15:52:07 -233.396978 1.3559 BFGS: 295 15:52:07 -233.428561 1.2664 BFGS: 296 15:52:07 -233.463325 1.1743 BFGS: 297 15:52:08 -233.501537 1.0810 BFGS: 298 15:52:08 -233.543405 0.9876 BFGS: 299 15:52:08 -233.589050 0.8944 BFGS: 300 15:52:08 -233.638457 0.8014 BFGS: 301 15:52:08 -233.691443 0.7486 BFGS: 302 15:52:08 -233.747644 0.8203 BFGS: 303 15:52:08 -233.807309 0.8860 BFGS: 304 15:52:08 -233.870084 0.9411 BFGS: 305 15:52:08 -233.934178 0.9643 BFGS: 306 15:52:08 -233.998122 0.9584 BFGS: 307 15:52:08 -234.059682 0.9144 BFGS: 308 15:52:08 -234.116381 0.8289 BFGS: 309 15:52:08 -234.165532 0.6987 BFGS: 310 15:52:08 -234.204152 0.5205 BFGS: 311 15:52:09 -234.229354 0.3714 BFGS: 312 15:52:09 -234.238472 0.3151 BFGS: 313 15:52:09 -234.239228 0.1849 BFGS: 314 15:52:09 -234.239826 0.0885 BFGS: 315 15:52:09 -234.239960 0.0584 BFGS: 316 15:52:09 -234.239999 0.0152 BFGS: 317 15:52:09 -234.240001 0.0017 BFGS: 318 15:52:09 -234.240001 0.0000 BFGS: 319 15:52:09 -234.240001 0.0000 BFGS: 320 15:52:09 -234.240001 0.0000 Minimization converged after 320 steps. Maximum force component: 5.622998642985261e-10 eV/Angstrom Maximum stress component: 4.18649461636203e-12 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 = [[3.82454233e-33 0.00000000e+00 3.04883165e-02] [1.00000000e+00 0.00000000e+00 4.69511684e-01] [6.66666667e-01 3.33333333e-01 3.63821650e-01] [6.66666667e-01 3.33333333e-01 8.02845017e-01] [3.33333333e-01 6.66666667e-01 6.97154983e-01] [3.33333333e-01 6.66666667e-01 1.36178350e-01] [0.00000000e+00 1.01119085e-16 9.69511684e-01] [3.88342398e-17 1.01119085e-16 5.30488316e-01] [6.66666667e-01 3.33333333e-01 3.02845017e-01] [6.66666667e-01 3.33333333e-01 8.63821650e-01] [3.33333333e-01 6.66666667e-01 6.36178350e-01] [3.33333333e-01 6.66666667e-01 1.97154983e-01] [9.62409496e-01 7.49205755e-01 2.70874326e-01] [2.50794245e-01 2.13203741e-01 2.70874326e-01] [7.86796259e-01 3.75905039e-02 2.70874326e-01] [7.49205755e-01 9.62409496e-01 2.29125674e-01] [2.13203741e-01 2.50794245e-01 2.29125674e-01] [3.75905039e-02 7.86796259e-01 2.29125674e-01] [6.29076163e-01 8.25390882e-02 6.04207660e-01] [9.17460912e-01 5.46537075e-01 6.04207660e-01] [4.53462925e-01 3.70923837e-01 6.04207660e-01] [4.15872422e-01 2.95742829e-01 5.62459007e-01] [8.79870408e-01 5.84127578e-01 5.62459007e-01] [7.04257171e-01 1.20129592e-01 5.62459007e-01] [2.95742829e-01 4.15872422e-01 9.37540993e-01] [5.84127578e-01 8.79870408e-01 9.37540993e-01] [1.20129592e-01 7.04257171e-01 9.37540993e-01] [8.25390882e-02 6.29076163e-01 8.95792340e-01] [5.46537075e-01 9.17460912e-01 8.95792340e-01] [3.70923837e-01 4.53462925e-01 8.95792340e-01] [3.75905039e-02 2.50794245e-01 7.29125674e-01] [7.49205755e-01 7.86796259e-01 7.29125674e-01] [2.13203741e-01 9.62409496e-01 7.29125674e-01] [2.50794245e-01 3.75905039e-02 7.70874326e-01] [7.86796259e-01 7.49205755e-01 7.70874326e-01] [9.62409496e-01 2.13203741e-01 7.70874326e-01] [7.04257171e-01 5.84127578e-01 6.24590069e-02] [4.15872422e-01 1.20129592e-01 6.24590069e-02] [8.79870408e-01 2.95742829e-01 6.24590069e-02] [9.17460912e-01 3.70923837e-01 1.04207660e-01] [4.53462925e-01 8.25390882e-02 1.04207660e-01] [6.29076163e-01 5.46537075e-01 1.04207660e-01] [3.70923837e-01 9.17460912e-01 3.95792340e-01] [8.25390882e-02 4.53462925e-01 3.95792340e-01] [5.46537075e-01 6.29076163e-01 3.95792340e-01] [5.84127578e-01 7.04257171e-01 4.37540993e-01] [1.20129592e-01 4.15872422e-01 4.37540993e-01] [2.95742829e-01 8.79870408e-01 4.37540993e-01]] cellpar = Cell([[12.313910622548192, 1.1720340724470325e-16, 1.1467961686654626e-31], [-6.156955311274096, 10.664159419057786, 1.6339613132551444e-31], [1.515735536457615e-31, 9.949092623433958e-31, 18.03969792509814]]) forces = [[ 4.49136397e-42 2.47376058e-41 4.17713271e-10] [ 2.38014526e-42 -2.64378634e-41 -4.17713271e-10] [ 5.64787267e-43 2.47376058e-41 4.17713271e-10] [ 4.34343362e-42 -2.98383786e-41 -4.17713271e-10] [-4.16856910e-43 2.30373482e-41 4.17713271e-10] [ 2.62555631e-42 -2.64378634e-41 -4.17713271e-10] [-4.49136397e-42 -2.47376058e-41 -4.17713271e-10] [-2.38014526e-42 2.64378634e-41 4.17713271e-10] [-5.64787267e-43 -2.47376058e-41 -4.17713271e-10] [-4.34343362e-42 2.98383786e-41 4.17713271e-10] [ 4.16856910e-43 -2.30373482e-41 -4.17713271e-10] [-2.62555631e-42 2.64378634e-41 4.17713271e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-9.93229720e-26 5.62299864e-10 5.28208045e-10] [ 9.93229720e-26 -5.62299864e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.07460454e-27 5.62299864e-10 5.28208045e-10] [-4.07460454e-27 -5.62299864e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-9.93229720e-26 5.62299864e-10 5.28208045e-10] [ 9.93229720e-26 -5.62299864e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 1.97461897e-26 -5.62299864e-10 -5.28208045e-10] [-1.97461897e-26 5.62299864e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.07460454e-27 -5.62299864e-10 -5.28208045e-10] [ 4.07460454e-27 5.62299864e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10] [ 4.86965967e-10 2.81149932e-10 -5.28208045e-10] [-4.86965967e-10 2.81149932e-10 -5.28208045e-10] [ 7.55021777e-26 -5.62299864e-10 -5.28208045e-10] [-7.55021777e-26 5.62299864e-10 5.28208045e-10] [ 4.86965967e-10 -2.81149932e-10 5.28208045e-10] [-4.86965967e-10 -2.81149932e-10 5.28208045e-10]] stress = [-1.71274762e-12 -1.71274762e-12 -4.18649462e-12 -2.58997318e-43 -9.90798150e-44 3.60422916e-28] energy per atom = -4.880000013373637 =============================================== ==== 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 15:52:11 -205.001353 4.5011 BFGS: 1 15:52:11 -174.463095 38.5722 BFGS: 2 15:52:11 -205.892741 2.2091 BFGS: 3 15:52:12 -205.989800 2.5253 BFGS: 4 15:52:12 -206.293660 2.5444 BFGS: 5 15:52:12 -206.491410 2.5413 BFGS: 6 15:52:12 -206.678937 2.5332 BFGS: 7 15:52:12 -206.867411 2.5203 BFGS: 8 15:52:12 -207.057033 2.5056 BFGS: 9 15:52:12 -207.247497 2.4899 BFGS: 10 15:52:12 -207.438466 2.4743 BFGS: 11 15:52:12 -207.629694 2.4615 BFGS: 12 15:52:12 -207.821205 2.4595 BFGS: 13 15:52:12 -208.014157 2.4925 BFGS: 14 15:52:12 -208.203354 2.4465 BFGS: 15 15:52:13 -208.391670 2.3969 BFGS: 16 15:52:13 -208.579954 2.3691 BFGS: 17 15:52:13 -208.767546 2.3469 BFGS: 18 15:52:13 -208.954387 2.3267 BFGS: 19 15:52:13 -209.140397 2.3071 BFGS: 20 15:52:13 -209.325502 2.2874 BFGS: 21 15:52:13 -209.509633 2.2676 BFGS: 22 15:52:13 -209.692734 2.2478 BFGS: 23 15:52:13 -209.874764 2.2280 BFGS: 24 15:52:13 -210.055688 2.2082 BFGS: 25 15:52:13 -210.235481 2.1884 BFGS: 26 15:52:13 -210.414125 2.1686 BFGS: 27 15:52:13 -210.591608 2.1488 BFGS: 28 15:52:13 -210.767920 2.1291 BFGS: 29 15:52:14 -210.943057 2.1094 BFGS: 30 15:52:14 -211.117016 2.0898 BFGS: 31 15:52:14 -211.289798 2.0702 BFGS: 32 15:52:14 -211.461404 2.0506 BFGS: 33 15:52:14 -211.631838 2.0312 BFGS: 34 15:52:14 -211.801103 2.0134 BFGS: 35 15:52:14 -211.969205 1.9979 BFGS: 36 15:52:14 -212.136150 1.9823 BFGS: 37 15:52:14 -212.301944 1.9668 BFGS: 38 15:52:14 -212.466593 1.9512 BFGS: 39 15:52:14 -212.630103 1.9357 BFGS: 40 15:52:14 -212.792483 1.9202 BFGS: 41 15:52:14 -212.953740 1.9048 BFGS: 42 15:52:14 -213.113879 1.8895 BFGS: 43 15:52:14 -213.272909 1.8742 BFGS: 44 15:52:15 -213.430837 1.8589 BFGS: 45 15:52:15 -213.587669 1.8438 BFGS: 46 15:52:15 -213.743414 1.8287 BFGS: 47 15:52:15 -213.898078 1.8138 BFGS: 48 15:52:15 -214.051668 1.7989 BFGS: 49 15:52:15 -214.204191 1.7841 BFGS: 50 15:52:15 -214.355655 1.7694 BFGS: 51 15:52:15 -214.506066 1.7547 BFGS: 52 15:52:15 -214.655431 1.7402 BFGS: 53 15:52:15 -214.803756 1.7258 BFGS: 54 15:52:15 -214.951050 1.7115 BFGS: 55 15:52:16 -215.097317 1.6973 BFGS: 56 15:52:16 -215.242565 1.6831 BFGS: 57 15:52:16 -215.386800 1.6691 BFGS: 58 15:52:16 -215.530029 1.6552 BFGS: 59 15:52:16 -215.672257 1.6414 BFGS: 60 15:52:16 -215.813493 1.6277 BFGS: 61 15:52:16 -215.953740 1.6141 BFGS: 62 15:52:16 -216.093007 1.6006 BFGS: 63 15:52:16 -216.231298 1.5873 BFGS: 64 15:52:16 -216.368621 1.5740 BFGS: 65 15:52:16 -216.504981 1.5609 BFGS: 66 15:52:17 -216.640384 1.5478 BFGS: 67 15:52:17 -216.774836 1.5349 BFGS: 68 15:52:17 -216.908343 1.5221 BFGS: 69 15:52:17 -217.040912 1.5094 BFGS: 70 15:52:17 -217.172547 1.4968 BFGS: 71 15:52:17 -217.303255 1.4844 BFGS: 72 15:52:17 -217.433041 1.4721 BFGS: 73 15:52:17 -217.561912 1.4598 BFGS: 74 15:52:17 -217.689872 1.4477 BFGS: 75 15:52:17 -217.816928 1.4357 BFGS: 76 15:52:17 -217.943085 1.4239 BFGS: 77 15:52:18 -218.068349 1.4121 BFGS: 78 15:52:18 -218.192725 1.4005 BFGS: 79 15:52:18 -218.316219 1.3890 BFGS: 80 15:52:18 -218.438837 1.3776 BFGS: 81 15:52:18 -218.560583 1.3663 BFGS: 82 15:52:18 -218.681464 1.3552 BFGS: 83 15:52:18 -218.801484 1.3441 BFGS: 84 15:52:18 -218.920650 1.3332 BFGS: 85 15:52:18 -219.038966 1.3224 BFGS: 86 15:52:18 -219.156437 1.3117 BFGS: 87 15:52:18 -219.273070 1.3012 BFGS: 88 15:52:18 -219.388869 1.2907 BFGS: 89 15:52:18 -219.503840 1.2804 BFGS: 90 15:52:18 -219.617988 1.2702 BFGS: 91 15:52:18 -219.731317 1.2601 BFGS: 92 15:52:18 -219.843834 1.2501 BFGS: 93 15:52:18 -219.955543 1.2402 BFGS: 94 15:52:18 -220.066449 1.2304 BFGS: 95 15:52:18 -220.176558 1.2208 BFGS: 96 15:52:18 -220.285875 1.2112 BFGS: 97 15:52:18 -220.394404 1.2018 BFGS: 98 15:52:18 -220.502151 1.1925 BFGS: 99 15:52:18 -220.609120 1.1833 BFGS: 100 15:52:18 -220.715318 1.1742 BFGS: 101 15:52:18 -220.820747 1.1651 BFGS: 102 15:52:18 -220.925415 1.1562 BFGS: 103 15:52:19 -221.029324 1.1474 BFGS: 104 15:52:19 -221.132481 1.1387 BFGS: 105 15:52:19 -221.234890 1.1301 BFGS: 106 15:52:19 -221.336556 1.1216 BFGS: 107 15:52:19 -221.437483 1.1132 BFGS: 108 15:52:19 -221.537677 1.1049 BFGS: 109 15:52:19 -221.637143 1.0967 BFGS: 110 15:52:19 -221.735884 1.0886 BFGS: 111 15:52:19 -221.833906 1.0806 BFGS: 112 15:52:19 -221.931213 1.0727 BFGS: 113 15:52:19 -222.027810 1.0648 BFGS: 114 15:52:19 -222.123704 1.0570 BFGS: 115 15:52:19 -222.218902 1.0493 BFGS: 116 15:52:19 -222.313414 1.0416 BFGS: 117 15:52:19 -222.407253 1.0341 BFGS: 118 15:52:19 -222.500434 1.0267 BFGS: 119 15:52:19 -222.592974 1.0196 BFGS: 120 15:52:19 -222.684892 1.0127 BFGS: 121 15:52:19 -222.776206 1.0061 BFGS: 122 15:52:19 -222.866935 0.9999 BFGS: 123 15:52:19 -222.957096 0.9939 BFGS: 124 15:52:19 -223.046701 0.9882 BFGS: 125 15:52:19 -223.135761 0.9828 BFGS: 126 15:52:19 -223.224277 0.9775 BFGS: 127 15:52:19 -223.312242 0.9725 BFGS: 128 15:52:19 -223.399638 0.9674 BFGS: 129 15:52:19 -223.486432 0.9622 BFGS: 130 15:52:20 -223.572576 0.9568 BFGS: 131 15:52:20 -223.657998 0.9508 BFGS: 132 15:52:20 -223.742604 0.9442 BFGS: 133 15:52:20 -223.826432 0.9316 BFGS: 134 15:52:20 -223.909486 0.9203 BFGS: 135 15:52:20 -223.991830 0.9109 BFGS: 136 15:52:20 -224.073528 0.9022 BFGS: 137 15:52:20 -224.154581 0.8943 BFGS: 138 15:52:20 -224.235007 0.8870 BFGS: 139 15:52:20 -224.314814 0.8801 BFGS: 140 15:52:20 -224.394014 0.8736 BFGS: 141 15:52:20 -224.472612 0.8675 BFGS: 142 15:52:20 -224.550618 0.8615 BFGS: 143 15:52:20 -224.628035 0.8557 BFGS: 144 15:52:20 -224.704871 0.8501 BFGS: 145 15:52:20 -224.781131 0.8446 BFGS: 146 15:52:20 -224.856818 0.8392 BFGS: 147 15:52:20 -224.931939 0.8339 BFGS: 148 15:52:20 -225.006496 0.8287 BFGS: 149 15:52:20 -225.080494 0.8235 BFGS: 150 15:52:20 -225.153938 0.8184 BFGS: 151 15:52:20 -225.226830 0.8133 BFGS: 152 15:52:20 -225.299176 0.8083 BFGS: 153 15:52:20 -225.370978 0.8033 BFGS: 154 15:52:20 -225.442241 0.7983 BFGS: 155 15:52:20 -225.512968 0.7934 BFGS: 156 15:52:20 -225.583163 0.7885 BFGS: 157 15:52:20 -225.652829 0.7837 BFGS: 158 15:52:20 -225.721970 0.7789 BFGS: 159 15:52:20 -225.790589 0.7741 BFGS: 160 15:52:21 -225.858690 0.7693 BFGS: 161 15:52:21 -225.926277 0.7645 BFGS: 162 15:52:21 -225.993353 0.7598 BFGS: 163 15:52:21 -226.059921 0.7551 BFGS: 164 15:52:21 -226.125985 0.7504 BFGS: 165 15:52:21 -226.191549 0.7458 BFGS: 166 15:52:21 -226.256615 0.7412 BFGS: 167 15:52:21 -226.321187 0.7366 BFGS: 168 15:52:21 -226.385268 0.7320 BFGS: 169 15:52:21 -226.448862 0.7274 BFGS: 170 15:52:21 -226.511973 0.7229 BFGS: 171 15:52:21 -226.574602 0.7184 BFGS: 172 15:52:21 -226.636755 0.7139 BFGS: 173 15:52:21 -226.698433 0.7094 BFGS: 174 15:52:21 -226.759641 0.7050 BFGS: 175 15:52:21 -226.820381 0.7005 BFGS: 176 15:52:21 -226.880657 0.6961 BFGS: 177 15:52:21 -226.940471 0.6917 BFGS: 178 15:52:21 -226.999828 0.6874 BFGS: 179 15:52:21 -227.058731 0.6830 BFGS: 180 15:52:21 -227.117181 0.6787 BFGS: 181 15:52:21 -227.175184 0.6744 BFGS: 182 15:52:21 -227.232741 0.6701 BFGS: 183 15:52:21 -227.289855 0.6659 BFGS: 184 15:52:21 -227.346542 0.6613 BFGS: 185 15:52:21 -227.402863 0.6562 BFGS: 186 15:52:21 -227.458951 0.6507 BFGS: 187 15:52:21 -227.515029 0.6451 BFGS: 188 15:52:22 -227.571512 0.6375 BFGS: 189 15:52:22 -227.628948 0.6263 BFGS: 190 15:52:22 -227.688020 0.6107 BFGS: 191 15:52:22 -227.749658 0.5899 BFGS: 192 15:52:22 -227.815156 0.5640 BFGS: 193 15:52:22 -227.886421 0.6010 BFGS: 194 15:52:22 -227.966426 0.6503 BFGS: 195 15:52:22 -228.060032 0.7157 BFGS: 196 15:52:22 -228.175269 0.8003 BFGS: 197 15:52:22 -228.324011 0.8997 BFGS: 198 15:52:22 -228.515296 0.9759 BFGS: 199 15:52:22 -228.723750 0.9106 BFGS: 200 15:52:22 -228.867069 0.8547 BFGS: 201 15:52:22 -228.926886 1.0561 BFGS: 202 15:52:22 -228.980600 0.6689 BFGS: 203 15:52:22 -229.028627 0.3890 BFGS: 204 15:52:22 -229.073584 0.3045 BFGS: 205 15:52:22 -229.116707 0.4312 BFGS: 206 15:52:22 -229.158683 0.5428 BFGS: 207 15:52:22 -229.199907 0.6398 BFGS: 208 15:52:23 -229.240617 0.7242 BFGS: 209 15:52:23 -229.280960 0.7980 BFGS: 210 15:52:23 -229.321028 0.8628 BFGS: 211 15:52:23 -229.360880 0.9198 BFGS: 212 15:52:23 -229.400554 0.9702 BFGS: 213 15:52:23 -229.440073 1.0148 BFGS: 214 15:52:23 -229.479450 1.0543 BFGS: 215 15:52:23 -229.518692 1.0894 BFGS: 216 15:52:23 -229.557800 1.1204 BFGS: 217 15:52:23 -229.596775 1.1479 BFGS: 218 15:52:23 -229.635610 1.1723 BFGS: 219 15:52:24 -229.674303 1.1938 BFGS: 220 15:52:24 -229.712845 1.2129 BFGS: 221 15:52:24 -229.751230 1.2297 BFGS: 222 15:52:24 -229.789449 1.2445 BFGS: 223 15:52:24 -229.827496 1.2576 BFGS: 224 15:52:24 -229.865361 1.2691 BFGS: 225 15:52:24 -229.903036 1.2792 BFGS: 226 15:52:24 -229.940515 1.2881 BFGS: 227 15:52:24 -229.978079 1.2935 BFGS: 228 15:52:24 -230.017202 1.2937 BFGS: 229 15:52:24 -230.059231 1.2921 BFGS: 230 15:52:24 -230.102961 1.3050 BFGS: 231 15:52:24 -230.147005 1.3310 BFGS: 232 15:52:24 -230.190691 1.3521 BFGS: 233 15:52:24 -230.233790 1.3773 BFGS: 234 15:52:24 -230.276262 1.4088 BFGS: 235 15:52:24 -230.318140 1.4408 BFGS: 236 15:52:24 -230.359485 1.4730 BFGS: 237 15:52:24 -230.400367 1.5052 BFGS: 238 15:52:25 -230.440840 1.5373 BFGS: 239 15:52:25 -230.480980 1.5692 BFGS: 240 15:52:25 -230.520877 1.6013 BFGS: 241 15:52:25 -230.560659 1.6337 BFGS: 242 15:52:25 -230.600145 1.6656 BFGS: 243 15:52:25 -230.639247 1.6960 BFGS: 244 15:52:25 -230.677902 1.7247 BFGS: 245 15:52:25 -230.716080 1.7512 BFGS: 246 15:52:25 -230.753770 1.7754 BFGS: 247 15:52:25 -230.790979 1.7974 BFGS: 248 15:52:25 -230.827723 1.8171 BFGS: 249 15:52:25 -230.864027 1.8348 BFGS: 250 15:52:25 -230.899918 1.8503 BFGS: 251 15:52:25 -230.935426 1.8640 BFGS: 252 15:52:25 -230.970583 1.8758 BFGS: 253 15:52:25 -231.005420 1.8858 BFGS: 254 15:52:25 -231.039967 1.8941 BFGS: 255 15:52:25 -231.074253 1.9006 BFGS: 256 15:52:26 -231.108307 1.9055 BFGS: 257 15:52:26 -231.142158 1.9086 BFGS: 258 15:52:26 -231.175832 1.9099 BFGS: 259 15:52:26 -231.209357 1.9094 BFGS: 260 15:52:26 -231.242759 1.9069 BFGS: 261 15:52:26 -231.276064 1.9023 BFGS: 262 15:52:26 -231.309301 1.8953 BFGS: 263 15:52:26 -231.342495 1.8859 BFGS: 264 15:52:26 -231.375683 1.8738 BFGS: 265 15:52:26 -231.408954 1.8595 BFGS: 266 15:52:26 -231.442482 1.8430 BFGS: 267 15:52:26 -231.476936 1.8239 BFGS: 268 15:52:26 -231.513615 1.8002 BFGS: 269 15:52:26 -231.554278 1.7685 BFGS: 270 15:52:26 -231.601382 1.7235 BFGS: 271 15:52:26 -231.658841 1.6574 BFGS: 272 15:52:26 -231.734307 1.5594 BFGS: 273 15:52:26 -231.846063 1.4166 BFGS: 274 15:52:27 -232.039123 1.2352 BFGS: 275 15:52:27 -232.340058 1.2233 BFGS: 276 15:52:27 -232.424382 1.0832 BFGS: 277 15:52:27 -232.448931 0.3814 BFGS: 278 15:52:27 -232.409486 1.3859 BFGS: 279 15:52:27 -232.501159 0.5018 BFGS: 280 15:52:27 -232.528676 0.2958 BFGS: 281 15:52:27 -232.564378 0.3163 BFGS: 282 15:52:27 -232.596896 0.4202 BFGS: 283 15:52:27 -232.627729 0.5496 BFGS: 284 15:52:27 -232.658959 0.6768 BFGS: 285 15:52:27 -232.691486 0.7846 BFGS: 286 15:52:27 -232.728843 0.8706 BFGS: 287 15:52:27 -232.786772 0.8925 BFGS: 288 15:52:27 -232.904828 0.7843 BFGS: 289 15:52:27 -233.106398 0.8727 BFGS: 290 15:52:27 -233.137062 0.8521 BFGS: 291 15:52:27 -233.159117 0.7764 BFGS: 292 15:52:27 -233.065982 0.7815 BFGS: 293 15:52:27 -233.233375 0.4914 BFGS: 294 15:52:27 -233.238629 0.4669 BFGS: 295 15:52:27 -233.244214 0.4584 BFGS: 296 15:52:27 -233.258957 0.3190 BFGS: 297 15:52:27 -233.269480 0.4049 BFGS: 298 15:52:27 -233.277561 0.6383 BFGS: 299 15:52:27 -233.284771 0.8059 BFGS: 300 15:52:27 -233.292556 1.0783 BFGS: 301 15:52:27 -233.301446 1.3618 BFGS: 302 15:52:27 -233.311692 1.5796 BFGS: 303 15:52:27 -233.323636 1.7390 BFGS: 304 15:52:27 -233.343772 1.8385 BFGS: 305 15:52:28 -233.380919 1.8481 BFGS: 306 15:52:28 -233.441588 1.6781 BFGS: 307 15:52:28 -233.516453 1.4203 BFGS: 308 15:52:28 -233.617118 1.1969 BFGS: 309 15:52:28 -233.743543 1.0747 BFGS: 310 15:52:28 -233.881981 1.1482 BFGS: 311 15:52:28 -233.998729 1.6869 BFGS: 312 15:52:28 -234.027601 2.9220 BFGS: 313 15:52:28 -234.041776 2.1203 BFGS: 314 15:52:28 -234.048690 1.9177 BFGS: 315 15:52:28 -234.091992 0.9048 BFGS: 316 15:52:28 -234.098665 1.0141 BFGS: 317 15:52:28 -234.109073 1.2744 BFGS: 318 15:52:28 -234.112411 1.2586 BFGS: 319 15:52:28 -234.136589 1.0884 BFGS: 320 15:52:28 -234.158089 0.9237 BFGS: 321 15:52:28 -234.177590 1.0435 BFGS: 322 15:52:28 -234.195199 1.1170 BFGS: 323 15:52:28 -234.210682 1.0959 BFGS: 324 15:52:28 -234.223595 0.9834 BFGS: 325 15:52:28 -234.233314 0.7720 BFGS: 326 15:52:28 -234.238926 0.4289 BFGS: 327 15:52:28 -234.239816 0.1661 BFGS: 328 15:52:28 -234.239945 0.0780 BFGS: 329 15:52:28 -234.240000 0.0030 BFGS: 330 15:52:28 -234.240001 0.0003 BFGS: 331 15:52:28 -234.240001 0.0000 BFGS: 332 15:52:28 -234.240001 0.0000 Minimization converged after 332 steps. Maximum force component: 3.1631953352947087e-09 eV/Angstrom Maximum stress component: 1.3851917936453232e-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 9.69059269e-01] [4.04180308e-17 9.58354518e-17 5.30940731e-01] [6.66666667e-01 3.33333333e-01 3.02392602e-01] [6.66666667e-01 3.33333333e-01 8.64274065e-01] [3.33333333e-01 6.66666667e-01 6.35725935e-01] [3.33333333e-01 6.66666667e-01 1.97607398e-01] [1.79897864e-16 3.04826159e-16 3.09407314e-02] [1.43809785e-16 2.17650610e-16 4.69059269e-01] [6.66666667e-01 3.33333333e-01 3.64274065e-01] [6.66666667e-01 3.33333333e-01 8.02392602e-01] [3.33333333e-01 6.66666667e-01 6.97607398e-01] [3.33333333e-01 6.66666667e-01 1.35725935e-01] [7.43908211e-01 9.64703067e-01 7.27636520e-01] [3.52969332e-02 7.79205144e-01 7.27636520e-01] [2.20794856e-01 2.56091789e-01 7.27636520e-01] [9.64703067e-01 7.43908211e-01 7.72363480e-01] [7.79205144e-01 3.52969332e-02 7.72363480e-01] [2.56091789e-01 2.20794856e-01 7.72363480e-01] [4.10574878e-01 2.98036400e-01 6.09698537e-02] [7.01963600e-01 1.12538478e-01 6.09698537e-02] [8.87461522e-01 5.89425122e-01 6.09698537e-02] [6.31369733e-01 7.72415446e-02 1.05696813e-01] [4.45871811e-01 3.68630267e-01 1.05696813e-01] [9.22758455e-01 5.54128189e-01 1.05696813e-01] [7.72415446e-02 6.31369733e-01 3.94303187e-01] [3.68630267e-01 4.45871811e-01 3.94303187e-01] [5.54128189e-01 9.22758455e-01 3.94303187e-01] [2.98036400e-01 4.10574878e-01 4.39030146e-01] [1.12538478e-01 7.01963600e-01 4.39030146e-01] [5.89425122e-01 8.87461522e-01 4.39030146e-01] [2.56091789e-01 3.52969332e-02 2.72363480e-01] [9.64703067e-01 2.20794856e-01 2.72363480e-01] [7.79205144e-01 7.43908211e-01 2.72363480e-01] [3.52969332e-02 2.56091789e-01 2.27636520e-01] [2.20794856e-01 9.64703067e-01 2.27636520e-01] [7.43908211e-01 7.79205144e-01 2.27636520e-01] [9.22758455e-01 3.68630267e-01 6.05696813e-01] [6.31369733e-01 5.54128189e-01 6.05696813e-01] [4.45871811e-01 7.72415446e-02 6.05696813e-01] [7.01963600e-01 5.89425122e-01 5.60969854e-01] [8.87461522e-01 2.98036400e-01 5.60969854e-01] [4.10574878e-01 1.12538478e-01 5.60969854e-01] [5.89425122e-01 7.01963600e-01 9.39030146e-01] [2.98036400e-01 8.87461522e-01 9.39030146e-01] [1.12538478e-01 4.10574878e-01 9.39030146e-01] [3.68630267e-01 9.22758455e-01 8.94303187e-01] [5.54128189e-01 6.31369733e-01 8.94303187e-01] [7.72415446e-02 4.45871811e-01 8.94303187e-01]] cellpar = Cell([[12.434243363630653, -2.2310596556574395e-16, -3.2454130255518176e-16], [-6.217121681815325, 10.768370629742208, -5.332206105056343e-16], [6.761290896685316e-16, 1.1390242035749856e-15, 17.775921714864925]]) forces = [[-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [ 1.20316033e-25 2.02687439e-25 3.16319534e-09] [-1.20316033e-25 -2.02687439e-25 -3.16319534e-09] [-1.70770365e-25 -8.07889339e-10 -8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 1.70770365e-25 8.07889339e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [-3.54522356e-25 -8.07889339e-10 -8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 3.54522356e-25 8.07889339e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [-4.43296262e-26 -8.07889339e-10 -8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 4.43296262e-26 8.07889339e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.73727883e-26 8.07889339e-10 8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-6.73727883e-26 -8.07889339e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [ 3.54522356e-25 8.07889339e-10 8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-3.54522356e-25 -8.07889339e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10] [ 1.47727203e-25 8.07889339e-10 8.44960151e-10] [-6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 -4.03944669e-10 8.44960151e-10] [ 6.99652691e-10 4.03944669e-10 -8.44960151e-10] [-1.47727203e-25 -8.07889339e-10 -8.44960151e-10] [-6.99652691e-10 4.03944669e-10 -8.44960151e-10]] stress = [-2.32225477e-12 -2.32225477e-12 -1.38519179e-11 2.12886626e-27 7.22615233e-28 4.30734578e-28] energy per atom = -4.880000013373638 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1