element(s): ['H', 'N', 'O'] AFLOW prototype label: A5B3C3_mP44_14_5e_3e_3e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['11.4728', '0.58720626', '0.88032564', '140.7038', '0.18414071', '0.67712502', '0.55062421', '0.34012316', '0.71155788', '0.80122187', '0.45303528', '0.81114502', '0.64696441', '0.5047724', '0.90379591', '0.84259812', '0.29943984', '0.96184227', '0.58159993', '0.32452543', '0.67643301', '0.68964605', '0.39602434', '0.85169009', '0.68580764', '0.79653723', '0.78776209', '0.18798485', '0.94217565', '0.78042563', '0.38127414', '0.77763821', '0.69194475', '0.063784213', '0.66150014', '0.89554521', '0.11039061'] Parameter values for parameter set 1: ['10.5042', '0.62996706', '0.93499743', '136.9786', '0.81547225', '0.034005178', '0.098991284', '0.97830708', '0.19011122', '0.1631245', '0.0072118383', '0.10183579', '0.34462436', '0.81360272', '0.299717', '0.28120376', '0.68118299', '0.32568897', '0.044780968', '0.90727945', '0.15090972', '0.19404999', '0.81938749', '0.32889393', '0.18299182', '0.7025937', '0.77225827', '0.31230258', '0.85397124', '0.8672569', '0.39746417', '0.699781', '0.67402942', '0.42005047', '0.56371267', '0.78329366', '0.12641132'] model name: Sim_LAMMPS_ReaxFF_WeismillerVanDuinLee_2010_BHNO__SM_327381922729_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.81585929 0.67712502 0.6335165 ] [0.65987684 0.71155788 0.53890129] [0.54696472 0.81114502 0.80607087] [0.4952276 0.90379591 0.66217428] [0.70056016 0.96184227 0.71783991] [0.67547457 0.67643301 0.63487938] [0.60397566 0.85169009 0.7102167 ] [0.20346277 0.78776209 0.60855238] [0.05782435 0.78042563 0.56090151] [0.22236179 0.69194475 0.713854 ] [0.33849986 0.89554521 0.55110953]] spacegroup = 14 cell = [[7.368, 0, 0], [0, 6.7369, 0], [1.6739886117296, 0, 9.9601065339583]] ========================================= Step Time Energy fmax BFGS: 0 18:42:50 -117.048530 12.6624 BFGS: 1 18:42:51 -127.704190 6.1118 BFGS: 2 18:42:52 -131.299382 4.1412 BFGS: 3 18:42:52 -130.047120 14.9879 BFGS: 4 18:42:53 -132.057896 5.1956 BFGS: 5 18:42:54 -132.685345 5.4299 BFGS: 6 18:42:55 -134.090268 3.0238 BFGS: 7 18:42:55 -135.190578 2.5566 BFGS: 8 18:42:56 -136.140307 4.1209 BFGS: 9 18:42:57 -137.075580 4.7925 BFGS: 10 18:42:58 -137.933473 5.1582 BFGS: 11 18:42:59 -138.723020 4.3738 BFGS: 12 18:43:00 -139.374459 3.0461 BFGS: 13 18:43:01 -139.786078 1.4454 BFGS: 14 18:43:02 -140.042346 2.0412 BFGS: 15 18:43:03 -140.386285 2.6756 BFGS: 16 18:43:04 -140.612895 2.6260 BFGS: 17 18:43:04 -140.770062 0.8049 BFGS: 18 18:43:05 -140.893690 0.8255 BFGS: 19 18:43:05 -141.040253 2.0688 BFGS: 20 18:43:06 -141.124723 1.9188 BFGS: 21 18:43:07 -141.207390 0.6188 BFGS: 22 18:43:08 -141.254920 0.3349 BFGS: 23 18:43:09 -141.275841 0.6024 BFGS: 24 18:43:09 -141.304044 0.5509 BFGS: 25 18:43:09 -141.384725 0.6178 BFGS: 26 18:43:10 -141.446458 0.5706 BFGS: 27 18:43:11 -141.486811 0.2980 BFGS: 28 18:43:12 -141.504910 0.2109 BFGS: 29 18:43:12 -141.521555 0.2549 BFGS: 30 18:43:12 -141.542080 0.3297 BFGS: 31 18:43:12 -141.573189 0.4090 BFGS: 32 18:43:13 -141.602260 0.2452 BFGS: 33 18:43:13 -141.615193 0.1778 BFGS: 34 18:43:14 -141.623479 0.2007 BFGS: 35 18:43:14 -141.635108 0.2038 BFGS: 36 18:43:15 -141.648751 0.1820 BFGS: 37 18:43:16 -141.663095 0.2327 BFGS: 38 18:43:16 -141.676755 0.1956 BFGS: 39 18:43:17 -141.687448 0.1204 BFGS: 40 18:43:17 -141.692879 0.1092 BFGS: 41 18:43:18 -141.697134 0.1223 BFGS: 42 18:43:18 -141.703527 0.1631 BFGS: 43 18:43:19 -141.718765 0.2659 BFGS: 44 18:43:20 -141.742892 0.3724 BFGS: 45 18:43:20 -141.772149 0.3858 BFGS: 46 18:43:21 -141.796149 0.2734 BFGS: 47 18:43:22 -141.817636 0.1321 BFGS: 48 18:43:22 -141.822583 0.1719 BFGS: 49 18:43:23 -141.832602 0.2367 BFGS: 50 18:43:23 -141.840867 0.1268 BFGS: 51 18:43:24 -141.850420 0.2297 BFGS: 52 18:43:25 -141.860334 0.1857 BFGS: 53 18:43:25 -141.878493 0.1880 BFGS: 54 18:43:26 -141.895151 0.1931 BFGS: 55 18:43:27 -141.909216 0.2245 BFGS: 56 18:43:28 -141.920693 0.2100 BFGS: 57 18:43:28 -141.927605 0.1530 BFGS: 58 18:43:29 -141.938893 0.1447 BFGS: 59 18:43:30 -141.960147 0.1764 BFGS: 60 18:43:31 -141.985123 0.2208 BFGS: 61 18:43:32 -142.007734 0.3106 BFGS: 62 18:43:32 -142.013763 0.2403 BFGS: 63 18:43:33 -142.019258 0.2715 BFGS: 64 18:43:35 -142.022851 0.1300 BFGS: 65 18:43:36 -142.029903 0.1526 BFGS: 66 18:43:37 -142.037241 0.3102 BFGS: 67 18:43:37 -142.062519 0.6725 BFGS: 68 18:43:38 -142.080875 0.9098 BFGS: 69 18:43:39 -142.112501 1.1529 BFGS: 70 18:43:39 -142.141400 1.3088 BFGS: 71 18:43:40 -142.185719 1.4288 BFGS: 72 18:43:40 -142.236291 1.4674 BFGS: 73 18:43:41 -142.292027 1.3470 BFGS: 74 18:43:41 -142.338708 1.2535 BFGS: 75 18:43:42 -142.395713 0.8829 BFGS: 76 18:43:42 -142.423623 0.8563 BFGS: 77 18:43:43 -142.461489 0.5106 BFGS: 78 18:43:44 -142.481021 0.3409 BFGS: 79 18:43:45 -142.492849 0.2775 BFGS: 80 18:43:46 -142.498379 0.3400 BFGS: 81 18:43:47 -142.502339 0.1497 BFGS: 82 18:43:48 -142.504437 0.0769 BFGS: 83 18:43:49 -142.508006 0.1894 BFGS: 84 18:43:50 -142.509920 0.1512 BFGS: 85 18:43:50 -142.512118 0.1604 BFGS: 86 18:43:51 -142.515885 0.1384 BFGS: 87 18:43:52 -142.522896 0.1352 BFGS: 88 18:43:53 -142.532218 0.1518 BFGS: 89 18:43:54 -142.541079 0.1249 BFGS: 90 18:43:54 -142.548317 0.1667 BFGS: 91 18:43:55 -142.552358 0.1656 BFGS: 92 18:43:56 -142.555365 0.1174 BFGS: 93 18:43:57 -142.559867 0.1097 BFGS: 94 18:43:58 -142.566642 0.1129 BFGS: 95 18:43:59 -142.579315 0.1313 BFGS: 96 18:44:00 -142.590703 0.1471 BFGS: 97 18:44:01 -142.601212 0.1559 BFGS: 98 18:44:02 -142.611125 0.1584 BFGS: 99 18:44:02 -142.620477 0.1567 BFGS: 100 18:44:03 -142.629303 0.1513 BFGS: 101 18:44:04 -142.637455 0.1433 BFGS: 102 18:44:05 -142.645129 0.1328 BFGS: 103 18:44:06 -142.652249 0.1208 BFGS: 104 18:44:07 -142.658799 0.1126 BFGS: 105 18:44:08 -142.664554 0.1083 BFGS: 106 18:44:09 -142.669791 0.1102 BFGS: 107 18:44:10 -142.674803 0.1110 BFGS: 108 18:44:11 -142.679372 0.1090 BFGS: 109 18:44:12 -142.683681 0.1115 BFGS: 110 18:44:13 -142.687780 0.1099 BFGS: 111 18:44:13 -142.691894 0.1181 BFGS: 112 18:44:14 -142.696177 0.1281 BFGS: 113 18:44:15 -142.700793 0.1324 BFGS: 114 18:44:16 -142.705518 0.1589 BFGS: 115 18:44:17 -142.710600 0.1953 BFGS: 116 18:44:17 -142.715930 0.2321 BFGS: 117 18:44:18 -142.721303 0.2733 BFGS: 118 18:44:19 -142.726703 0.2988 BFGS: 119 18:44:20 -142.732252 0.3133 BFGS: 120 18:44:22 -142.738654 0.2907 BFGS: 121 18:44:23 -142.745201 0.2721 BFGS: 122 18:44:23 -142.752415 0.2482 BFGS: 123 18:44:24 -142.763379 0.3251 BFGS: 124 18:44:25 -142.781890 0.5859 BFGS: 125 18:44:26 -142.809791 0.7895 BFGS: 126 18:44:27 -142.843049 0.7980 BFGS: 127 18:44:28 -142.889333 0.7853 BFGS: 128 18:44:29 -142.921044 0.6537 BFGS: 129 18:44:31 -142.944675 0.5999 BFGS: 130 18:44:32 -142.966195 0.5559 BFGS: 131 18:44:34 -142.983562 0.5284 BFGS: 132 18:44:35 -143.001341 0.4981 BFGS: 133 18:44:36 -143.016215 0.4793 BFGS: 134 18:44:37 -143.031482 0.4923 BFGS: 135 18:44:38 -143.045044 0.5164 BFGS: 136 18:44:39 -143.058712 0.5407 BFGS: 137 18:44:40 -143.072192 0.5749 BFGS: 138 18:44:41 -143.090527 0.5628 BFGS: 139 18:44:42 -143.108681 0.5744 BFGS: 140 18:44:43 -143.132474 0.5824 BFGS: 141 18:44:43 -143.170292 0.6066 BFGS: 142 18:44:44 -143.230458 0.5837 BFGS: 143 18:44:45 -143.275930 0.5944 BFGS: 144 18:44:46 -143.325774 0.6077 BFGS: 145 18:44:47 -143.372608 0.6587 BFGS: 146 18:44:48 -143.415322 0.6558 BFGS: 147 18:44:49 -143.450444 0.6745 BFGS: 148 18:44:50 -143.480341 0.6638 BFGS: 149 18:44:51 -143.508201 0.6206 BFGS: 150 18:44:53 -143.534333 0.6349 BFGS: 151 18:44:54 -143.559065 0.6252 BFGS: 152 18:44:54 -143.582507 0.6238 BFGS: 153 18:44:55 -143.605104 0.5900 BFGS: 154 18:44:56 -143.625941 0.5662 BFGS: 155 18:44:57 -143.646500 0.5349 BFGS: 156 18:44:58 -143.665188 0.4955 BFGS: 157 18:44:59 -143.683272 0.4679 BFGS: 158 18:44:59 -143.700085 0.4269 BFGS: 159 18:45:00 -143.716009 0.4026 BFGS: 160 18:45:01 -143.730955 0.3646 BFGS: 161 18:45:03 -143.745028 0.3450 BFGS: 162 18:45:04 -143.758290 0.3198 BFGS: 163 18:45:06 -143.770832 0.2978 BFGS: 164 18:45:07 -143.782698 0.2842 BFGS: 165 18:45:09 -143.794023 0.2650 BFGS: 166 18:45:10 -143.804789 0.2527 BFGS: 167 18:45:12 -143.815263 0.2439 BFGS: 168 18:45:12 -143.825169 0.2387 BFGS: 169 18:45:13 -143.834977 0.2353 BFGS: 170 18:45:14 -143.844261 0.2360 BFGS: 171 18:45:16 -143.853537 0.2360 BFGS: 172 18:45:17 -143.862397 0.2395 BFGS: 173 18:45:19 -143.871204 0.2428 BFGS: 174 18:45:20 -143.879758 0.2471 BFGS: 175 18:45:21 -143.888216 0.2519 BFGS: 176 18:45:22 -143.896514 0.2563 BFGS: 177 18:45:24 -143.904702 0.2613 BFGS: 178 18:45:25 -143.912733 0.2654 BFGS: 179 18:45:26 -143.920658 0.2698 BFGS: 180 18:45:27 -143.928473 0.2731 BFGS: 181 18:45:28 -143.936107 0.2763 BFGS: 182 18:45:29 -143.943652 0.2790 BFGS: 183 18:45:30 -143.951067 0.2811 BFGS: 184 18:45:31 -143.958410 0.2828 BFGS: 185 18:45:33 -143.965619 0.2840 BFGS: 186 18:45:34 -143.972789 0.2848 BFGS: 187 18:45:35 -143.979802 0.2858 BFGS: 188 18:45:36 -143.986839 0.2855 BFGS: 189 18:45:37 -143.993654 0.2874 BFGS: 190 18:45:38 -144.000582 0.2859 BFGS: 191 18:45:39 -144.007254 0.2893 BFGS: 192 18:45:40 -144.014045 0.2885 BFGS: 193 18:45:44 -144.020681 0.2921 BFGS: 194 18:45:45 -144.027354 0.2939 BFGS: 195 18:45:45 -144.034081 0.2993 BFGS: 196 18:45:46 -144.040750 0.3046 BFGS: 197 18:45:47 -144.047490 0.3149 BFGS: 198 18:45:48 -144.054240 0.3248 BFGS: 199 18:45:49 -144.061110 0.3393 BFGS: 200 18:45:51 -144.068034 0.3551 BFGS: 201 18:45:54 -144.075019 0.3731 BFGS: 202 18:45:55 -144.082012 0.3923 BFGS: 203 18:45:57 -144.089039 0.4125 BFGS: 204 18:45:57 -144.096096 0.4335 BFGS: 205 18:45:58 -144.103188 0.4552 BFGS: 206 18:46:00 -144.110314 0.4786 BFGS: 207 18:46:01 -144.117477 0.5060 BFGS: 208 18:46:03 -144.124675 0.5331 BFGS: 209 18:46:04 -144.131931 0.5654 BFGS: 210 18:46:05 -144.139206 0.5965 BFGS: 211 18:46:06 -144.146544 0.6298 BFGS: 212 18:46:08 -144.153917 0.6594 BFGS: 213 18:46:09 -144.161234 0.6927 BFGS: 214 18:46:11 -144.168705 0.7190 BFGS: 215 18:46:12 -144.175970 0.7524 BFGS: 216 18:46:13 -144.183618 0.7693 BFGS: 217 18:46:14 -144.191218 0.8003 BFGS: 218 18:46:15 -144.198944 0.8235 BFGS: 219 18:46:17 -144.206756 0.8502 BFGS: 220 18:46:18 -144.214698 0.8690 BFGS: 221 18:46:19 -144.223382 0.8835 BFGS: 222 18:46:22 -144.231766 0.8944 BFGS: 223 18:46:23 -144.240228 0.9193 BFGS: 224 18:46:24 -144.248907 0.9367 BFGS: 225 18:46:25 -144.258238 0.9631 BFGS: 226 18:46:26 -144.267531 0.9761 BFGS: 227 18:46:28 -144.279436 0.9955 BFGS: 228 18:46:29 -144.291806 1.0117 BFGS: 229 18:46:30 -144.307777 1.0371 BFGS: 230 18:46:33 -144.330472 1.0695 BFGS: 231 18:46:34 -144.351943 1.0821 BFGS: 232 18:46:35 -144.365632 1.1002 BFGS: 233 18:46:36 -144.379280 1.1145 BFGS: 234 18:46:40 -144.392935 1.1273 BFGS: 235 18:46:41 -144.406503 1.1392 BFGS: 236 18:46:43 -144.419378 1.1491 BFGS: 237 18:46:44 -144.431592 1.1562 BFGS: 238 18:46:46 -144.443055 1.1609 BFGS: 239 18:46:47 -144.453795 1.1627 BFGS: 240 18:46:50 -144.463928 1.1621 BFGS: 241 18:46:53 -144.473623 1.1591 BFGS: 242 18:46:53 -144.483186 1.1538 BFGS: 243 18:46:54 -144.492092 1.1464 BFGS: 244 18:46:56 -144.501788 1.1416 BFGS: 245 18:46:57 -144.512325 1.1196 BFGS: 246 18:46:58 -144.523743 1.1063 BFGS: 247 18:47:00 -144.536558 1.0864 BFGS: 248 18:47:01 -144.550853 1.0650 BFGS: 249 18:47:01 -144.566771 1.0414 BFGS: 250 18:47:03 -144.584268 1.0136 BFGS: 251 18:47:05 -144.603381 0.9845 BFGS: 252 18:47:06 -144.623866 0.9495 BFGS: 253 18:47:07 -144.645794 0.9519 BFGS: 254 18:47:08 -144.668660 0.9618 BFGS: 255 18:47:09 -144.692771 0.9733 BFGS: 256 18:47:10 -144.717086 0.9855 BFGS: 257 18:47:12 -144.742703 1.0053 BFGS: 258 18:47:13 -144.766967 1.0216 BFGS: 259 18:47:15 -144.793855 1.0717 BFGS: 260 18:47:16 -144.814112 1.0932 BFGS: 261 18:47:18 -144.825542 1.1479 BFGS: 262 18:47:19 -144.838144 1.0889 BFGS: 263 18:47:20 -144.849322 1.0291 BFGS: 264 18:47:21 -144.859731 0.9787 BFGS: 265 18:47:23 -144.869919 0.9265 BFGS: 266 18:47:24 -144.879919 0.8744 BFGS: 267 18:47:25 -144.889970 0.8441 BFGS: 268 18:47:26 -144.900265 0.7977 BFGS: 269 18:47:28 -144.910708 0.7445 BFGS: 270 18:47:29 -144.921513 0.6859 BFGS: 271 18:47:30 -144.929818 0.6996 BFGS: 272 18:47:31 -144.937583 0.7611 BFGS: 273 18:47:32 -144.942962 0.8130 BFGS: 274 18:47:33 -144.947510 0.8507 BFGS: 275 18:47:35 -144.951584 0.8781 BFGS: 276 18:47:36 -144.955330 0.8967 BFGS: 277 18:47:36 -144.958840 0.9082 BFGS: 278 18:47:37 -144.962177 0.9139 BFGS: 279 18:47:38 -144.965392 0.9148 BFGS: 280 18:47:41 -144.968528 0.9117 BFGS: 281 18:47:42 -144.971624 0.9049 BFGS: 282 18:47:44 -144.974717 0.8947 BFGS: 283 18:47:45 -144.977842 0.8813 BFGS: 284 18:47:46 -144.981027 0.8645 BFGS: 285 18:47:47 -144.984303 0.8444 BFGS: 286 18:47:48 -144.987695 0.8205 BFGS: 287 18:47:48 -144.991232 0.7927 BFGS: 288 18:47:49 -144.994944 0.7605 BFGS: 289 18:47:51 -144.998870 0.7233 BFGS: 290 18:47:51 -145.003061 0.6806 BFGS: 291 18:47:52 -145.007595 0.6313 BFGS: 292 18:47:53 -145.012694 0.5744 BFGS: 293 18:47:54 -145.018348 0.5062 BFGS: 294 18:47:55 -145.025007 0.4244 BFGS: 295 18:47:55 -145.033585 0.3202 BFGS: 296 18:47:57 -145.044159 0.2067 BFGS: 297 18:47:57 -145.052765 0.1869 BFGS: 298 18:47:59 -145.058102 0.2498 BFGS: 299 18:48:00 -145.065508 0.2704 BFGS: 300 18:48:00 -145.075997 0.4228 BFGS: 301 18:48:01 -145.088887 0.4005 BFGS: 302 18:48:02 -145.097563 0.2688 BFGS: 303 18:48:03 -145.104485 0.2542 BFGS: 304 18:48:04 -145.114926 0.3578 BFGS: 305 18:48:07 -145.127328 0.4435 BFGS: 306 18:48:08 -145.141167 0.5317 BFGS: 307 18:48:10 -145.150603 0.4954 BFGS: 308 18:48:12 -145.160003 0.4592 BFGS: 309 18:48:12 -145.165986 0.3391 BFGS: 310 18:48:14 -145.172555 0.2363 BFGS: 311 18:48:15 -145.176853 0.1006 BFGS: 312 18:48:16 -145.179722 0.0908 BFGS: 313 18:48:17 -145.181117 0.0732 BFGS: 314 18:48:18 -145.182166 0.0316 BFGS: 315 18:48:18 -145.182665 0.0541 BFGS: 316 18:48:19 -145.182958 0.0634 BFGS: 317 18:48:20 -145.183456 0.0838 BFGS: 318 18:48:21 -145.184407 0.1135 BFGS: 319 18:48:22 -145.186089 0.1336 BFGS: 320 18:48:24 -145.189313 0.1657 BFGS: 321 18:48:26 -145.194760 0.1656 BFGS: 322 18:48:28 -145.201266 0.1380 BFGS: 323 18:48:29 -145.206642 0.2099 BFGS: 324 18:48:30 -145.208308 0.0789 BFGS: 325 18:48:32 -145.210174 0.2019 BFGS: 326 18:48:33 -145.211975 0.1540 BFGS: 327 18:48:35 -145.216681 0.0888 BFGS: 328 18:48:37 -145.220790 0.1054 BFGS: 329 18:48:39 -145.224977 0.1014 BFGS: 330 18:48:40 -145.229073 0.0774 BFGS: 331 18:48:41 -145.233024 0.0721 BFGS: 332 18:48:43 -145.236476 0.0796 BFGS: 333 18:48:44 -145.239887 0.0647 BFGS: 334 18:48:46 -145.241595 0.1944 BFGS: 335 18:48:48 -145.246242 0.1747 BFGS: 336 18:48:49 -145.251899 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20:45:49 -147.253288 0.1076 BFGS: 8799 20:45:50 -147.253288 0.1076 BFGS: 8800 20:45:51 -147.253288 0.1076 BFGS: 8801 20:45:52 -147.253288 0.1076 BFGS: 8802 20:45:52 -147.253288 0.1076 BFGS: 8803 20:45:53 -147.253288 0.1076 BFGS: 8804 20:45:54 -147.253288 0.1076 BFGS: 8805 20:45:55 -147.253288 0.1076 BFGS: 8806 20:45:55 -147.253288 0.1076 BFGS: 8807 20:45:56 -147.253288 0.1076 BFGS: 8808 20:45:56 -147.253288 0.1076 BFGS: 8809 20:45:57 -147.253288 0.1076 BFGS: 8810 20:45:58 -147.253288 0.1076 BFGS: 8811 20:46:00 -147.253288 0.1076 BFGS: 8812 20:46:01 -147.253288 0.1076 BFGS: 8813 20:46:01 -147.253288 0.1076 BFGS: 8814 20:46:02 -147.253288 0.1076 BFGS: 8815 20:46:02 -147.253288 0.1076 BFGS: 8816 20:46:04 -147.253288 0.1076 BFGS: 8817 20:46:04 -147.253288 0.1076 BFGS: 8818 20:46:05 -147.253288 0.1076 BFGS: 8819 20:46:05 -147.253288 0.1076 BFGS: 8820 20:46:07 -147.253288 0.1076 BFGS: 8821 20:46:07 -147.253288 0.1076 BFGS: 8822 20:46:08 -147.253288 0.1076 BFGS: 8823 20:46:09 -147.253288 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0.1076 BFGS: 9793 20:56:30 -147.253288 0.1076 BFGS: 9794 20:56:31 -147.253288 0.1076 BFGS: 9795 20:56:32 -147.253288 0.1076 BFGS: 9796 20:56:32 -147.253288 0.1076 BFGS: 9797 20:56:33 -147.253288 0.1076 BFGS: 9798 20:56:34 -147.253288 0.1076 BFGS: 9799 20:56:34 -147.253288 0.1076 BFGS: 9800 20:56:35 -147.253288 0.1076 BFGS: 9801 20:56:35 -147.253288 0.1076 BFGS: 9802 20:56:36 -147.253288 0.1076 BFGS: 9803 20:56:36 -147.253288 0.1076 BFGS: 9804 20:56:37 -147.253288 0.1076 BFGS: 9805 20:56:38 -147.253288 0.1076 BFGS: 9806 20:56:39 -147.253288 0.1076 BFGS: 9807 20:56:40 -147.253288 0.1076 BFGS: 9808 20:56:41 -147.253288 0.1076 BFGS: 9809 20:56:41 -147.253288 0.1076 BFGS: 9810 20:56:42 -147.253288 0.1076 BFGS: 9811 20:56:43 -147.253288 0.1076 BFGS: 9812 20:56:43 -147.253288 0.1076 BFGS: 9813 20:56:44 -147.253288 0.1076 BFGS: 9814 20:56:45 -147.253288 0.1076 BFGS: 9815 20:56:46 -147.253288 0.1076 BFGS: 9816 20:56:46 -147.253288 0.1076 BFGS: 9817 20:56:47 -147.253288 0.1076 BFGS: 9818 20:56:48 -147.253288 0.1076 BFGS: 9819 20:56:49 -147.253288 0.1076 BFGS: 9820 20:56:50 -147.253288 0.1076 BFGS: 9821 20:56:51 -147.253288 0.1076 BFGS: 9822 20:56:52 -147.253288 0.1076 BFGS: 9823 20:56:53 -147.253288 0.1076 BFGS: 9824 20:56:53 -147.253288 0.1076 BFGS: 9825 20:56:54 -147.253288 0.1076 BFGS: 9826 20:56:55 -147.253288 0.1076 BFGS: 9827 20:56:57 -147.253288 0.1076 BFGS: 9828 20:56:57 -147.253288 0.1076 BFGS: 9829 20:56:58 -147.253288 0.1076 BFGS: 9830 20:56:59 -147.253288 0.1076 BFGS: 9831 20:57:00 -147.253288 0.1076 BFGS: 9832 20:57:01 -147.253288 0.1076 BFGS: 9833 20:57:01 -147.253288 0.1076 BFGS: 9834 20:57:02 -147.253288 0.1076 BFGS: 9835 20:57:03 -147.253288 0.1076 BFGS: 9836 20:57:04 -147.253288 0.1076 BFGS: 9837 20:57:04 -147.253288 0.1076 BFGS: 9838 20:57:05 -147.253288 0.1076 BFGS: 9839 20:57:06 -147.253288 0.1076 BFGS: 9840 20:57:06 -147.253288 0.1076 BFGS: 9841 20:57:06 -147.253288 0.1076 BFGS: 9842 20:57:07 -147.253288 0.1076 BFGS: 9843 20:57:08 -147.253288 0.1076 BFGS: 9844 20:57:09 -147.253288 0.1076 BFGS: 9845 20:57:09 -147.253288 0.1076 BFGS: 9846 20:57:10 -147.253288 0.1076 BFGS: 9847 20:57:11 -147.253288 0.1076 BFGS: 9848 20:57:12 -147.253288 0.1076 BFGS: 9849 20:57:13 -147.253288 0.1076 BFGS: 9850 20:57:14 -147.253288 0.1076 BFGS: 9851 20:57:14 -147.253288 0.1076 BFGS: 9852 20:57:15 -147.253288 0.1076 BFGS: 9853 20:57:16 -147.253288 0.1076 BFGS: 9854 20:57:16 -147.253288 0.1076 BFGS: 9855 20:57:16 -147.253288 0.1076 BFGS: 9856 20:57:17 -147.253288 0.1076 BFGS: 9857 20:57:18 -147.253288 0.1076 BFGS: 9858 20:57:19 -147.253288 0.1076 BFGS: 9859 20:57:20 -147.253288 0.1076 BFGS: 9860 20:57:21 -147.253288 0.1076 BFGS: 9861 20:57:22 -147.253288 0.1076 BFGS: 9862 20:57:22 -147.253288 0.1076 BFGS: 9863 20:57:23 -147.253288 0.1076 BFGS: 9864 20:57:24 -147.253288 0.1076 BFGS: 9865 20:57:24 -147.253288 0.1076 BFGS: 9866 20:57:26 -147.253288 0.1076 BFGS: 9867 20:57:27 -147.253288 0.1076 BFGS: 9868 20:57:27 -147.253288 0.1076 BFGS: 9869 20:57:28 -147.253288 0.1076 BFGS: 9870 20:57:29 -147.253288 0.1076 BFGS: 9871 20:57:30 -147.253288 0.1076 BFGS: 9872 20:57:31 -147.253288 0.1076 BFGS: 9873 20:57:32 -147.253288 0.1076 BFGS: 9874 20:57:32 -147.253288 0.1076 BFGS: 9875 20:57:33 -147.253288 0.1076 BFGS: 9876 20:57:34 -147.253288 0.1076 BFGS: 9877 20:57:35 -147.253288 0.1076 BFGS: 9878 20:57:35 -147.253288 0.1076 BFGS: 9879 20:57:36 -147.253288 0.1076 BFGS: 9880 20:57:37 -147.253288 0.1076 BFGS: 9881 20:57:38 -147.253288 0.1076 BFGS: 9882 20:57:39 -147.253288 0.1076 BFGS: 9883 20:57:40 -147.253288 0.1076 BFGS: 9884 20:57:40 -147.253288 0.1076 BFGS: 9885 20:57:41 -147.253288 0.1076 BFGS: 9886 20:57:41 -147.253288 0.1076 BFGS: 9887 20:57:43 -147.253288 0.1076 BFGS: 9888 20:57:43 -147.253288 0.1076 BFGS: 9889 20:57:44 -147.253288 0.1076 BFGS: 9890 20:57:45 -147.253288 0.1076 BFGS: 9891 20:57:46 -147.253288 0.1076 BFGS: 9892 20:57:47 -147.253288 0.1076 BFGS: 9893 20:57:47 -147.253288 0.1076 BFGS: 9894 20:57:48 -147.253288 0.1076 BFGS: 9895 20:57:49 -147.253288 0.1076 BFGS: 9896 20:57:49 -147.253288 0.1076 BFGS: 9897 20:57:50 -147.253288 0.1076 BFGS: 9898 20:57:50 -147.253288 0.1076 BFGS: 9899 20:57:51 -147.253288 0.1076 BFGS: 9900 20:57:51 -147.253288 0.1076 BFGS: 9901 20:57:52 -147.253288 0.1076 BFGS: 9902 20:57:52 -147.253288 0.1076 BFGS: 9903 20:57:54 -147.253288 0.1076 BFGS: 9904 20:57:54 -147.253288 0.1076 BFGS: 9905 20:57:55 -147.253288 0.1076 BFGS: 9906 20:57:56 -147.253288 0.1076 BFGS: 9907 20:57:56 -147.253288 0.1076 BFGS: 9908 20:57:57 -147.253288 0.1076 BFGS: 9909 20:57:57 -147.253288 0.1076 BFGS: 9910 20:57:58 -147.253288 0.1076 BFGS: 9911 20:57:58 -147.253288 0.1076 BFGS: 9912 20:57:59 -147.253288 0.1076 BFGS: 9913 20:58:00 -147.253288 0.1076 BFGS: 9914 20:58:01 -147.253288 0.1076 BFGS: 9915 20:58:01 -147.253288 0.1076 BFGS: 9916 20:58:02 -147.253288 0.1076 BFGS: 9917 20:58:03 -147.253288 0.1076 BFGS: 9918 20:58:03 -147.253288 0.1076 BFGS: 9919 20:58:04 -147.253288 0.1076 BFGS: 9920 20:58:05 -147.253288 0.1076 BFGS: 9921 20:58:06 -147.253288 0.1076 BFGS: 9922 20:58:06 -147.253288 0.1076 BFGS: 9923 20:58:06 -147.253288 0.1076 BFGS: 9924 20:58:06 -147.253288 0.1076 BFGS: 9925 20:58:07 -147.253288 0.1076 BFGS: 9926 20:58:07 -147.253288 0.1076 BFGS: 9927 20:58:08 -147.253288 0.1076 BFGS: 9928 20:58:09 -147.253288 0.1076 BFGS: 9929 20:58:09 -147.253288 0.1076 BFGS: 9930 20:58:09 -147.253288 0.1076 BFGS: 9931 20:58:10 -147.253288 0.1076 BFGS: 9932 20:58:10 -147.253288 0.1076 BFGS: 9933 20:58:12 -147.253288 0.1076 BFGS: 9934 20:58:12 -147.253288 0.1076 BFGS: 9935 20:58:13 -147.253288 0.1076 BFGS: 9936 20:58:13 -147.253288 0.1076 BFGS: 9937 20:58:13 -147.253288 0.1076 BFGS: 9938 20:58:14 -147.253288 0.1076 BFGS: 9939 20:58:15 -147.253288 0.1076 BFGS: 9940 20:58:15 -147.253288 0.1076 BFGS: 9941 20:58:16 -147.253288 0.1076 BFGS: 9942 20:58:17 -147.253288 0.1076 BFGS: 9943 20:58:17 -147.253288 0.1076 BFGS: 9944 20:58:18 -147.253288 0.1076 BFGS: 9945 20:58:19 -147.253288 0.1076 BFGS: 9946 20:58:19 -147.253288 0.1076 BFGS: 9947 20:58:20 -147.253288 0.1076 BFGS: 9948 20:58:21 -147.253288 0.1076 BFGS: 9949 20:58:21 -147.253288 0.1076 BFGS: 9950 20:58:22 -147.253288 0.1076 BFGS: 9951 20:58:22 -147.253288 0.1076 BFGS: 9952 20:58:23 -147.253288 0.1076 BFGS: 9953 20:58:24 -147.253288 0.1076 BFGS: 9954 20:58:24 -147.253288 0.1076 BFGS: 9955 20:58:25 -147.253288 0.1076 BFGS: 9956 20:58:26 -147.253288 0.1076 BFGS: 9957 20:58:26 -147.253288 0.1076 BFGS: 9958 20:58:27 -147.253288 0.1076 BFGS: 9959 20:58:28 -147.253288 0.1076 BFGS: 9960 20:58:29 -147.253288 0.1076 BFGS: 9961 20:58:30 -147.253288 0.1076 BFGS: 9962 20:58:31 -147.253288 0.1076 BFGS: 9963 20:58:31 -147.253288 0.1076 BFGS: 9964 20:58:32 -147.253288 0.1076 BFGS: 9965 20:58:32 -147.253288 0.1076 BFGS: 9966 20:58:32 -147.253288 0.1076 BFGS: 9967 20:58:33 -147.253288 0.1076 BFGS: 9968 20:58:34 -147.253288 0.1076 BFGS: 9969 20:58:35 -147.253288 0.1076 BFGS: 9970 20:58:35 -147.253288 0.1076 BFGS: 9971 20:58:36 -147.253288 0.1076 BFGS: 9972 20:58:36 -147.253288 0.1076 BFGS: 9973 20:58:37 -147.253288 0.1076 BFGS: 9974 20:58:37 -147.253288 0.1076 BFGS: 9975 20:58:38 -147.253288 0.1076 BFGS: 9976 20:58:39 -147.253288 0.1076 BFGS: 9977 20:58:39 -147.253288 0.1076 BFGS: 9978 20:58:40 -147.253288 0.1076 BFGS: 9979 20:58:41 -147.253288 0.1076 BFGS: 9980 20:58:42 -147.253288 0.1076 BFGS: 9981 20:58:43 -147.253288 0.1076 BFGS: 9982 20:58:44 -147.253288 0.1076 BFGS: 9983 20:58:44 -147.253288 0.1076 BFGS: 9984 20:58:45 -147.253288 0.1076 BFGS: 9985 20:58:46 -147.253288 0.1076 BFGS: 9986 20:58:47 -147.253288 0.1076 BFGS: 9987 20:58:48 -147.253288 0.1076 BFGS: 9988 20:58:48 -147.253288 0.1076 BFGS: 9989 20:58:49 -147.253288 0.1076 BFGS: 9990 20:58:50 -147.253288 0.1076 BFGS: 9991 20:58:51 -147.253288 0.1076 BFGS: 9992 20:58:52 -147.253288 0.1076 BFGS: 9993 20:58:52 -147.253288 0.1076 BFGS: 9994 20:58:53 -147.253288 0.1076 BFGS: 9995 20:58:54 -147.253288 0.1076 BFGS: 9996 20:58:55 -147.253288 0.1076 BFGS: 9997 20:58:55 -147.253288 0.1076 BFGS: 9998 20:58:56 -147.253288 0.1076 BFGS: 9999 20:58:56 -147.253288 0.1076 BFGS: 10000 20:58:57 -147.253288 0.1076 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.10168378102617116 eV/Angstrom Maximum stress component: 0.0008876785766387417 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[7.25065724e-01 4.36910438e-01 7.47823082e-01] [2.74934276e-01 9.36910438e-01 7.52176918e-01] [2.74934276e-01 5.63089562e-01 2.52176918e-01] [7.25065724e-01 6.30895620e-02 2.47823082e-01] [5.16888441e-01 6.28118286e-01 7.46395552e-01] [4.83111559e-01 1.28118286e-01 7.53604448e-01] [4.83111559e-01 3.71881714e-01 2.53604448e-01] [5.16888441e-01 8.71881714e-01 2.46395552e-01] [2.72247893e-01 1.38618483e-01 9.35306183e-01] [7.27752107e-01 6.38618483e-01 5.64693817e-01] [7.27752107e-01 8.61381517e-01 6.46938166e-02] [2.72247893e-01 3.61381517e-01 4.35306183e-01] [4.10302623e-01 9.77348515e-01 8.52500466e-01] [5.89697377e-01 4.77348515e-01 6.47499534e-01] [5.89697377e-01 2.26514850e-02 1.47499534e-01] [4.10302623e-01 5.22651485e-01 3.52500466e-01] [5.19715223e-01 8.48262798e-02 9.52361860e-01] [4.80284777e-01 5.84826280e-01 5.47638140e-01] [4.80284777e-01 9.15173720e-01 4.76381402e-02] [5.19715223e-01 4.15173720e-01 4.52361860e-01] [5.69325394e-01 4.51574384e-01 7.24760768e-01] [4.30674606e-01 9.51574384e-01 7.75239232e-01] [4.30674606e-01 5.48425616e-01 2.75239232e-01] [5.69325394e-01 4.84256157e-02 2.24760768e-01] [3.84328039e-01 9.99746333e-01 9.31274706e-01] [6.15671961e-01 4.99746333e-01 5.68725294e-01] [6.15671961e-01 2.53666999e-04 6.87252937e-02] [3.84328039e-01 5.00253667e-01 4.31274706e-01] [7.40687876e-02 8.44125594e-01 5.93280107e-01] [9.25931212e-01 3.44125594e-01 9.06719893e-01] [9.25931212e-01 1.55874406e-01 4.06719893e-01] [7.40687876e-02 6.55874406e-01 9.32801067e-02] [9.29367733e-01 9.75985640e-01 6.57638064e-01] [7.06322669e-02 4.75985640e-01 8.42361936e-01] [7.06322669e-02 2.40143603e-02 3.42361936e-01] [9.29367733e-01 5.24014360e-01 1.57638064e-01] [1.14637319e-01 5.53157227e-01 6.26803991e-01] [8.85362681e-01 5.31572269e-02 8.73196009e-01] [8.85362681e-01 4.46842773e-01 3.73196009e-01] [1.14637319e-01 9.46842773e-01 1.26803991e-01] [2.68683075e-01 9.75718964e-01 5.67684929e-01] [7.31316925e-01 4.75718964e-01 9.32315071e-01] [7.31316925e-01 2.42810355e-02 4.32315071e-01] [2.68683075e-01 5.24281036e-01 6.76849294e-02]] cellpar = Cell([[5.577676522362785, 6.080051064744969e-17, -1.7916384890836146], [-7.452921154065398e-17, 4.930675445351651, -1.4695897451577707e-16], [4.10695109465373, -1.477080889136513e-16, 12.209501961785794]]) forces = [[ 0.07231479 -0.05921773 0.01191247] [-0.07231479 -0.05921773 -0.01191247] [-0.07231479 0.05921773 -0.01191247] [ 0.07231479 0.05921773 0.01191247] [-0.10168378 0.08035342 0.04133115] [ 0.10168378 0.08035342 -0.04133115] [ 0.10168378 -0.08035342 -0.04133115] [-0.10168378 -0.08035342 0.04133115] [ 0.01469607 -0.0050505 0.01571331] [-0.01469607 -0.0050505 -0.01571331] [-0.01469607 0.0050505 -0.01571331] [ 0.01469607 0.0050505 0.01571331] [ 0.06445352 -0.0113034 0.00684401] [-0.06445352 -0.0113034 -0.00684401] [-0.06445352 0.0113034 -0.00684401] [ 0.06445352 0.0113034 0.00684401] [ 0.03022266 0.02322311 -0.02899053] [-0.03022266 0.02322311 0.02899053] [-0.03022266 -0.02322311 0.02899053] [ 0.03022266 -0.02322311 -0.02899053] [ 0.00946317 -0.02364917 -0.01068353] [-0.00946317 -0.02364917 0.01068353] [-0.00946317 0.02364917 0.01068353] [ 0.00946317 0.02364917 -0.01068353] [-0.01070907 0.02249083 -0.00330867] [ 0.01070907 0.02249083 0.00330867] [ 0.01070907 -0.02249083 0.00330867] [-0.01070907 -0.02249083 -0.00330867] [-0.00639604 0.03402118 0.00839972] [ 0.00639604 0.03402118 -0.00839972] [ 0.00639604 -0.03402118 -0.00839972] [-0.00639604 -0.03402118 0.00839972] [-0.02702801 -0.01404452 0.00289706] [ 0.02702801 -0.01404452 -0.00289706] [ 0.02702801 0.01404452 -0.00289706] [-0.02702801 0.01404452 0.00289706] [ 0.00665756 0.01333612 -0.00814136] [-0.00665756 0.01333612 0.00814136] [-0.00665756 -0.01333612 0.00814136] [ 0.00665756 -0.01333612 -0.00814136] [ 0.01638995 -0.02662013 0.02100393] [-0.01638995 -0.02662013 -0.02100393] [-0.01638995 0.02662013 -0.02100393] [ 0.01638995 0.02662013 0.02100393]] stress = [-7.27745522e-04 1.89746873e-04 -8.87678577e-04 5.91289690e-21 6.55417284e-04 -9.53444887e-21] energy per atom = -3.2990523363136033 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'O', 'O', 'O'] representative atom coordinates = [[0.18452775 0.03400518 0.71648097] [0.02169292 0.19011122 0.81518258] [0.99278816 0.10183579 0.66258748] [0.18639728 0.299717 0.53239896] [0.31881701 0.32568897 0.63640202] [0.09272055 0.15090972 0.71322946] [0.18061251 0.32889393 0.63639567] [0.2974063 0.77225827 0.39029112] [0.14602876 0.8672569 0.45650707] [0.300219 0.67402942 0.27973053] [0.43628733 0.78329366 0.43730135]] spacegroup = 14 cell = [[7.4799, 0, 0], [0, 6.6173, 0], [2.8122492496718, 0, 9.4101621727641]] ========================================= Step Time Energy fmax BFGS: 0 20:59:05 -118.082397 13.5185 BFGS: 1 20:59:05 -127.878164 6.3481 BFGS: 2 20:59:06 -131.833621 3.9463 BFGS: 3 20:59:07 -131.771092 9.0235 BFGS: 4 20:59:07 -133.198891 3.3564 BFGS: 5 20:59:08 -134.258955 3.9901 BFGS: 6 20:59:09 -135.410945 2.5785 BFGS: 7 20:59:09 -136.529717 2.7362 BFGS: 8 20:59:11 -137.580790 2.5287 BFGS: 9 20:59:12 -138.522778 2.4575 BFGS: 10 20:59:12 -139.333765 2.0451 BFGS: 11 20:59:13 -139.783825 1.4607 BFGS: 12 20:59:14 -139.973738 0.9847 BFGS: 13 20:59:14 -140.269119 1.0293 BFGS: 14 20:59:15 -140.524465 1.4314 BFGS: 15 20:59:16 -140.756274 2.0713 BFGS: 16 20:59:16 -140.953511 1.9917 BFGS: 17 20:59:17 -141.165384 1.3522 BFGS: 18 20:59:18 -141.322957 0.4569 BFGS: 19 20:59:18 -141.357833 0.2325 BFGS: 20 20:59:19 -141.372236 0.2526 BFGS: 21 20:59:19 -141.395541 0.2991 BFGS: 22 20:59:20 -141.447656 0.5375 BFGS: 23 20:59:21 -141.496320 0.4608 BFGS: 24 20:59:21 -141.533176 0.2644 BFGS: 25 20:59:21 -141.558043 0.2619 BFGS: 26 20:59:21 -141.569928 0.2200 BFGS: 27 20:59:22 -141.598644 0.3177 BFGS: 28 20:59:23 -141.620025 0.3342 BFGS: 29 20:59:23 -141.642549 0.1837 BFGS: 30 20:59:25 -141.649765 0.1839 BFGS: 31 20:59:25 -141.654363 0.1492 BFGS: 32 20:59:27 -141.657090 0.0901 BFGS: 33 20:59:27 -141.661775 0.1169 BFGS: 34 20:59:29 -141.667257 0.1472 BFGS: 35 20:59:29 -141.677503 0.2257 BFGS: 36 20:59:30 -141.687846 0.2038 BFGS: 37 20:59:30 -141.694611 0.1542 BFGS: 38 20:59:32 -141.698798 0.1385 BFGS: 39 20:59:33 -141.703874 0.1631 BFGS: 40 20:59:34 -141.708283 0.1489 BFGS: 41 20:59:35 -141.721650 0.2427 BFGS: 42 20:59:36 -141.730647 0.1365 BFGS: 43 20:59:36 -141.737405 0.1420 BFGS: 44 20:59:37 -141.743947 0.1517 BFGS: 45 20:59:38 -141.750328 0.1905 BFGS: 46 20:59:39 -141.757013 0.2175 BFGS: 47 20:59:39 -141.763974 0.2328 BFGS: 48 20:59:40 -141.771146 0.2519 BFGS: 49 20:59:41 -141.778288 0.2393 BFGS: 50 20:59:41 -141.785695 0.2246 BFGS: 51 20:59:42 -141.793184 0.2038 BFGS: 52 20:59:43 -141.800667 0.1782 BFGS: 53 20:59:43 -141.808017 0.1472 BFGS: 54 20:59:43 -141.815114 0.1366 BFGS: 55 20:59:43 -141.821820 0.1449 BFGS: 56 20:59:43 -141.828021 0.1480 BFGS: 57 20:59:44 -141.833551 0.1436 BFGS: 58 20:59:44 -141.838764 0.1283 BFGS: 59 20:59:45 -141.844499 0.1384 BFGS: 60 20:59:46 -141.852222 0.1518 BFGS: 61 20:59:47 -141.863409 0.1372 BFGS: 62 20:59:48 -141.875044 0.1391 BFGS: 63 20:59:48 -141.888779 0.2343 BFGS: 64 20:59:50 -141.902611 0.2750 BFGS: 65 20:59:50 -141.915208 0.3178 BFGS: 66 20:59:51 -141.925458 0.2640 BFGS: 67 20:59:52 -141.935297 0.2518 BFGS: 68 20:59:52 -141.943545 0.3303 BFGS: 69 20:59:53 -141.952467 0.3098 BFGS: 70 20:59:53 -141.960250 0.3130 BFGS: 71 20:59:54 -141.967798 0.2949 BFGS: 72 20:59:54 -141.974883 0.2860 BFGS: 73 20:59:55 -141.981754 0.2722 BFGS: 74 20:59:55 -141.988594 0.2531 BFGS: 75 20:59:56 -141.995270 0.2390 BFGS: 76 20:59:56 -142.001995 0.2165 BFGS: 77 20:59:56 -142.008498 0.2069 BFGS: 78 20:59:58 -142.015203 0.1731 BFGS: 79 20:59:58 -142.021254 0.1874 BFGS: 80 20:59:59 -142.028178 0.1152 BFGS: 81 21:00:00 -142.033586 0.1597 BFGS: 82 21:00:00 -142.039817 0.1213 BFGS: 83 21:00:01 -142.045470 0.1235 BFGS: 84 21:00:02 -142.051303 0.1033 BFGS: 85 21:00:02 -142.056906 0.0955 BFGS: 86 21:00:03 -142.062585 0.0849 BFGS: 87 21:00:04 -142.068126 0.0866 BFGS: 88 21:00:05 -142.073807 0.0890 BFGS: 89 21:00:05 -142.079393 0.0907 BFGS: 90 21:00:06 -142.084961 0.1305 BFGS: 91 21:00:07 -142.089736 0.1291 BFGS: 92 21:00:08 -142.094931 0.1214 BFGS: 93 21:00:09 -142.100756 0.1544 BFGS: 94 21:00:09 -142.106580 0.1555 BFGS: 95 21:00:10 -142.114048 0.2487 BFGS: 96 21:00:10 -142.120410 0.2234 BFGS: 97 21:00:11 -142.128867 0.2334 BFGS: 98 21:00:11 -142.138580 0.2397 BFGS: 99 21:00:12 -142.150835 0.2877 BFGS: 100 21:00:12 -142.165242 0.2798 BFGS: 101 21:00:12 -142.184947 0.3934 BFGS: 102 21:00:13 -142.206483 0.2834 BFGS: 103 21:00:14 -142.242868 0.4917 BFGS: 104 21:00:14 -142.283651 0.2698 BFGS: 105 21:00:15 -142.313538 0.3816 BFGS: 106 21:00:15 -142.341985 0.3985 BFGS: 107 21:00:17 -142.363745 0.4261 BFGS: 108 21:00:17 -142.387948 0.4445 BFGS: 109 21:00:18 -142.408867 0.4376 BFGS: 110 21:00:18 -142.429695 0.4328 BFGS: 111 21:00:19 -142.449298 0.4612 BFGS: 112 21:00:20 -142.467455 0.3955 BFGS: 113 21:00:21 -142.484208 0.3762 BFGS: 114 21:00:22 -142.498978 0.3016 BFGS: 115 21:00:22 -142.511635 0.2510 BFGS: 116 21:00:23 -142.521789 0.1665 BFGS: 117 21:00:24 -142.529467 0.0961 BFGS: 118 21:00:25 -142.534676 0.0954 BFGS: 119 21:00:26 -142.538332 0.1120 BFGS: 120 21:00:27 -142.545179 0.1231 BFGS: 121 21:00:27 -142.554430 0.1490 BFGS: 122 21:00:27 -142.561728 0.1195 BFGS: 123 21:00:28 -142.566340 0.1491 BFGS: 124 21:00:29 -142.569019 0.1313 BFGS: 125 21:00:30 -142.575309 0.1496 BFGS: 126 21:00:30 -142.580826 0.2098 BFGS: 127 21:00:31 -142.591238 0.2274 BFGS: 128 21:00:32 -142.601932 0.2184 BFGS: 129 21:00:33 -142.613557 0.1685 BFGS: 130 21:00:34 -142.622417 0.1870 BFGS: 131 21:00:34 -142.628282 0.1851 BFGS: 132 21:00:34 -142.648231 0.1907 BFGS: 133 21:00:35 -142.658866 0.2355 BFGS: 134 21:00:36 -142.669137 0.2184 BFGS: 135 21:00:37 -142.679021 0.2540 BFGS: 136 21:00:38 -142.687536 0.2454 BFGS: 137 21:00:38 -142.694636 0.3262 BFGS: 138 21:00:39 -142.698689 0.2198 BFGS: 139 21:00:40 -142.700961 0.1479 BFGS: 140 21:00:40 -142.703940 0.1502 BFGS: 141 21:00:41 -142.707670 0.3084 BFGS: 142 21:00:41 -142.712476 0.3991 BFGS: 143 21:00:42 -142.722519 0.4543 BFGS: 144 21:00:43 -142.733042 0.4556 BFGS: 145 21:00:43 -142.745096 0.4296 BFGS: 146 21:00:44 -142.756659 0.3656 BFGS: 147 21:00:45 -142.767045 0.4384 BFGS: 148 21:00:45 -142.772853 0.3721 BFGS: 149 21:00:46 -142.777695 0.3178 BFGS: 150 21:00:46 -142.778573 0.1233 BFGS: 151 21:00:47 -142.781497 0.2717 BFGS: 152 21:00:47 -142.784187 0.2100 BFGS: 153 21:00:47 -142.786704 0.0891 BFGS: 154 21:00:48 -142.789257 0.1406 BFGS: 155 21:00:49 -142.790563 0.1624 BFGS: 156 21:00:49 -142.791985 0.0989 BFGS: 157 21:00:50 -142.792963 0.0632 BFGS: 158 21:00:50 -142.794324 0.0652 BFGS: 159 21:00:51 -142.796323 0.1028 BFGS: 160 21:00:51 -142.798024 0.1031 BFGS: 161 21:00:52 -142.799126 0.0910 BFGS: 162 21:00:53 -142.800835 0.0632 BFGS: 163 21:00:53 -142.801559 0.0394 BFGS: 164 21:00:54 -142.801935 0.0973 BFGS: 165 21:00:54 -142.802619 0.0735 BFGS: 166 21:00:55 -142.804522 0.0932 BFGS: 167 21:00:55 -142.806916 0.2147 BFGS: 168 21:00:56 -142.809354 0.2474 BFGS: 169 21:00:57 -142.812184 0.2683 BFGS: 170 21:00:57 -142.815223 0.2733 BFGS: 171 21:00:58 -142.818298 0.2752 BFGS: 172 21:00:59 -142.821438 0.2564 BFGS: 173 21:01:00 -142.824358 0.2520 BFGS: 174 21:01:00 -142.827163 0.2188 BFGS: 175 21:01:02 -142.829567 0.1861 BFGS: 176 21:01:02 -142.831745 0.1343 BFGS: 177 21:01:03 -142.833127 0.0633 BFGS: 178 21:01:03 -142.833995 0.0705 BFGS: 179 21:01:04 -142.835390 0.0938 BFGS: 180 21:01:04 -142.836095 0.0816 BFGS: 181 21:01:05 -142.837039 0.0667 BFGS: 182 21:01:05 -142.838127 0.0615 BFGS: 183 21:01:06 -142.841039 0.0980 BFGS: 184 21:01:07 -142.843754 0.1339 BFGS: 185 21:01:08 -142.846541 0.1601 BFGS: 186 21:01:09 -142.849415 0.1786 BFGS: 187 21:01:11 -142.852370 0.1929 BFGS: 188 21:01:12 -142.855390 0.2039 BFGS: 189 21:01:12 -142.858462 0.2125 BFGS: 190 21:01:13 -142.861575 0.2190 BFGS: 191 21:01:14 -142.864716 0.2240 BFGS: 192 21:01:14 -142.867875 0.2276 BFGS: 193 21:01:15 -142.871047 0.2300 BFGS: 194 21:01:16 -142.874195 0.2326 BFGS: 195 21:01:16 -142.877319 0.2341 BFGS: 196 21:01:17 -142.880461 0.2336 BFGS: 197 21:01:18 -142.883595 0.2330 BFGS: 198 21:01:18 -142.886716 0.2316 BFGS: 199 21:01:19 -142.889812 0.2299 BFGS: 200 21:01:20 -142.892877 0.2276 BFGS: 201 21:01:21 -142.895907 0.2251 BFGS: 202 21:01:21 -142.898897 0.2223 BFGS: 203 21:01:22 -142.901844 0.2193 BFGS: 204 21:01:22 -142.904745 0.2161 BFGS: 205 21:01:23 -142.907599 0.2128 BFGS: 206 21:01:23 -142.910405 0.2093 BFGS: 207 21:01:24 -142.913097 0.2012 BFGS: 208 21:01:25 -142.915954 0.1910 BFGS: 209 21:01:25 -142.918669 0.1857 BFGS: 210 21:01:26 -142.921274 0.1799 BFGS: 211 21:01:26 -142.923794 0.1748 BFGS: 212 21:01:26 -142.926218 0.1695 BFGS: 213 21:01:27 -142.928571 0.1655 BFGS: 214 21:01:27 -142.933814 0.1621 BFGS: 215 21:01:28 -142.936015 0.1603 BFGS: 216 21:01:28 -142.938137 0.1560 BFGS: 217 21:01:28 -142.940217 0.1558 BFGS: 218 21:01:29 -142.942196 0.1486 BFGS: 219 21:01:29 -142.944171 0.1538 BFGS: 220 21:01:30 -142.945994 0.1387 BFGS: 221 21:01:31 -142.947883 0.1539 BFGS: 222 21:01:32 -142.949586 0.1372 BFGS: 223 21:01:32 -142.951325 0.1451 BFGS: 224 21:01:33 -142.952950 0.1368 BFGS: 225 21:01:33 -142.954554 0.1382 BFGS: 226 21:01:34 -142.956085 0.1331 BFGS: 227 21:01:35 -142.957578 0.1326 BFGS: 228 21:01:35 -142.959010 0.1285 BFGS: 229 21:01:36 -142.960401 0.1273 BFGS: 230 21:01:36 -142.961738 0.1234 BFGS: 231 21:01:37 -142.963033 0.1220 BFGS: 232 21:01:38 -142.964276 0.1179 BFGS: 233 21:01:38 -142.965481 0.1169 BFGS: 234 21:01:38 -142.966635 0.1121 BFGS: 235 21:01:39 -142.967755 0.1120 BFGS: 236 21:01:39 -142.968823 0.1057 BFGS: 237 21:01:40 -142.969864 0.1079 BFGS: 238 21:01:40 -142.970847 0.0987 BFGS: 239 21:01:41 -142.971816 0.1073 BFGS: 240 21:01:42 -142.972718 0.0931 BFGS: 241 21:01:42 -142.973614 0.1049 BFGS: 242 21:01:42 -142.974447 0.0927 BFGS: 243 21:01:43 -142.975267 0.0989 BFGS: 244 21:01:44 -142.976041 0.0919 BFGS: 245 21:01:44 -142.976793 0.0937 BFGS: 246 21:01:44 -142.977511 0.0895 BFGS: 247 21:01:44 -142.978194 0.0898 BFGS: 248 21:01:44 -142.978852 0.0859 BFGS: 249 21:01:44 -142.979482 0.0852 BFGS: 250 21:01:44 -142.980089 0.0816 BFGS: 251 21:01:44 -142.980676 0.0803 BFGS: 252 21:01:45 -142.981243 0.0769 BFGS: 253 21:01:45 -142.981795 0.0753 BFGS: 254 21:01:45 -142.982332 0.0716 BFGS: 255 21:01:45 -142.982857 0.0700 BFGS: 256 21:01:45 -142.983370 0.0657 BFGS: 257 21:01:46 -142.983877 0.0645 BFGS: 258 21:01:46 -142.984376 0.0592 BFGS: 259 21:01:46 -142.984874 0.0591 BFGS: 260 21:01:47 -142.985367 0.0516 BFGS: 261 21:01:47 -142.985866 0.0546 BFGS: 262 21:01:48 -142.986366 0.0428 BFGS: 263 21:01:48 -142.986859 0.0487 BFGS: 264 21:01:49 -142.987358 0.0437 BFGS: 265 21:01:50 -142.992324 0.0466 BFGS: 266 21:01:50 -142.991389 0.3922 BFGS: 267 21:01:51 -142.994504 0.1250 BFGS: 268 21:01:51 -142.996240 0.0833 BFGS: 269 21:01:52 -142.997592 0.1045 BFGS: 270 21:01:53 -142.998873 0.1297 BFGS: 271 21:01:54 -143.000125 0.1384 BFGS: 272 21:01:54 -143.001349 0.1430 BFGS: 273 21:01:55 -143.002548 0.1440 BFGS: 274 21:01:56 -143.003725 0.1445 BFGS: 275 21:01:57 -143.004886 0.1436 BFGS: 276 21:01:57 -143.006029 0.1433 BFGS: 277 21:01:57 -143.007165 0.1420 BFGS: 278 21:01:58 -143.008221 0.1412 BFGS: 279 21:01:58 -143.009343 0.1403 BFGS: 280 21:01:59 -143.010449 0.1393 BFGS: 281 21:01:59 -143.011560 0.1383 BFGS: 282 21:02:00 -143.012660 0.1372 BFGS: 283 21:02:01 -143.013766 0.1363 BFGS: 284 21:02:01 -143.014864 0.1350 BFGS: 285 21:02:02 -143.015969 0.1343 BFGS: 286 21:02:02 -143.017065 0.1327 BFGS: 287 21:02:03 -143.018172 0.1325 BFGS: 288 21:02:03 -143.019268 0.1302 BFGS: 289 21:02:04 -143.020378 0.1307 BFGS: 290 21:02:05 -143.021474 0.1277 BFGS: 291 21:02:06 -143.022589 0.1287 BFGS: 292 21:02:06 -143.023686 0.1253 BFGS: 293 21:02:07 -143.024803 0.1262 BFGS: 294 21:02:08 -143.025906 0.1233 BFGS: 295 21:02:09 -143.027025 0.1235 BFGS: 296 21:02:09 -143.028135 0.1213 BFGS: 297 21:02:10 -143.029257 0.1211 BFGS: 298 21:02:10 -143.030375 0.1192 BFGS: 299 21:02:11 -143.031502 0.1188 BFGS: 300 21:02:11 -143.032627 0.1172 BFGS: 301 21:02:12 -143.033760 0.1167 BFGS: 302 21:02:13 -143.034893 0.1153 BFGS: 303 21:02:14 -143.040293 0.1260 BFGS: 304 21:02:15 -143.041514 0.0934 BFGS: 305 21:02:16 -143.042771 0.0882 BFGS: 306 21:02:17 -143.044007 0.0848 BFGS: 307 21:02:17 -143.045221 0.0833 BFGS: 308 21:02:18 -143.046467 0.0832 BFGS: 309 21:02:18 -143.047725 0.0816 BFGS: 310 21:02:19 -143.048977 0.0825 BFGS: 311 21:02:20 -143.050240 0.0806 BFGS: 312 21:02:21 -143.051500 0.0817 BFGS: 313 21:02:21 -143.052768 0.0803 BFGS: 314 21:02:22 -143.054029 0.0809 BFGS: 315 21:02:23 -143.055303 0.0798 BFGS: 316 21:02:24 -143.056569 0.0798 BFGS: 317 21:02:25 -143.057846 0.0792 BFGS: 318 21:02:27 -143.059126 0.0791 BFGS: 319 21:02:27 -143.060424 0.0787 BFGS: 320 21:02:28 -143.061715 0.0791 BFGS: 321 21:02:28 -143.063020 0.0791 BFGS: 322 21:02:29 -143.064328 0.0788 BFGS: 323 21:02:29 -143.065646 0.0791 BFGS: 324 21:02:30 -143.066970 0.0790 BFGS: 325 21:02:30 -143.068305 0.0793 BFGS: 326 21:02:31 -143.069646 0.0792 BFGS: 327 21:02:32 -143.071001 0.0795 BFGS: 328 21:02:33 -143.072362 0.0794 BFGS: 329 21:02:33 -143.073738 0.0798 BFGS: 330 21:02:34 -143.075121 0.0797 BFGS: 331 21:02:34 -143.076522 0.0802 BFGS: 332 21:02:35 -143.077928 0.0798 BFGS: 333 21:02:36 -143.079358 0.0808 BFGS: 334 21:02:36 -143.080785 0.0798 BFGS: 335 21:02:36 -143.082248 0.0815 BFGS: 336 21:02:37 -143.083698 0.0800 BFGS: 337 21:02:38 -143.085189 0.0819 BFGS: 338 21:02:39 -143.086673 0.0806 BFGS: 339 21:02:39 -143.088191 0.0819 BFGS: 340 21:02:40 -143.089715 0.0813 BFGS: 341 21:02:41 -143.091267 0.0822 BFGS: 342 21:02:41 -143.092834 0.0818 BFGS: 343 21:02:41 -143.094425 0.0826 BFGS: 344 21:02:42 -143.096037 0.0821 BFGS: 345 21:02:42 -143.097673 0.0832 BFGS: 346 21:02:43 -143.099334 0.0824 BFGS: 347 21:02:43 -143.101018 0.0839 BFGS: 348 21:02:44 -143.102734 0.0825 BFGS: 349 21:02:44 -143.104468 0.0848 BFGS: 350 21:02:45 -143.106243 0.0827 BFGS: 351 21:02:46 -143.108034 0.0853 BFGS: 352 21:02:46 -143.109872 0.0836 BFGS: 353 21:02:47 -143.111731 0.0854 BFGS: 354 21:02:47 -143.113642 0.0846 BFGS: 355 21:02:48 -143.115580 0.0856 BFGS: 356 21:02:48 -143.117578 0.0856 BFGS: 357 21:02:49 -143.119608 0.0877 BFGS: 358 21:02:50 -143.121711 0.0882 BFGS: 359 21:02:51 -143.123845 0.0908 BFGS: 360 21:02:51 -143.126076 0.0903 BFGS: 361 21:02:52 -143.128326 0.0947 BFGS: 362 21:02:53 -143.130707 0.0922 BFGS: 363 21:02:53 -143.133100 0.0983 BFGS: 364 21:02:54 -143.135645 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21:10:30 -145.660389 0.0009 BFGS: 1100 21:10:31 -145.660388 0.0010 BFGS: 1101 21:10:31 -145.660387 0.0012 BFGS: 1102 21:10:32 -145.660385 0.0015 BFGS: 1103 21:10:32 -145.660382 0.0020 BFGS: 1104 21:10:33 -145.660378 0.0027 BFGS: 1105 21:10:34 -145.660374 0.0036 BFGS: 1106 21:10:35 -145.660372 0.0045 BFGS: 1107 21:10:35 -145.660377 0.0044 BFGS: 1108 21:10:36 -145.660391 0.0029 BFGS: 1109 21:10:36 -145.660404 0.0007 BFGS: 1110 21:10:37 -145.660408 0.0001 BFGS: 1111 21:10:38 -145.660409 0.0001 BFGS: 1112 21:10:38 -145.660409 0.0000 BFGS: 1113 21:10:39 -145.660409 0.0000 BFGS: 1114 21:10:40 -145.660409 0.0000 BFGS: 1115 21:10:41 -145.660409 0.0000 BFGS: 1116 21:10:41 -145.660409 0.0000 BFGS: 1117 21:10:42 -145.660409 0.0000 BFGS: 1118 21:10:43 -145.660409 0.0000 BFGS: 1119 21:10:43 -145.660409 0.0000 BFGS: 1120 21:10:44 -145.660409 0.0000 BFGS: 1121 21:10:45 -145.660409 0.0000 BFGS: 1122 21:10:45 -145.660409 0.0000 BFGS: 1123 21:10:45 -145.660409 0.0000 BFGS: 1124 21:10:46 -145.660409 0.0000 BFGS: 1125 21:10:46 -145.660409 0.0000 BFGS: 1126 21:10:47 -145.660409 0.0000 BFGS: 1127 21:10:47 -145.660409 0.0000 BFGS: 1128 21:10:48 -145.660409 0.0000 BFGS: 1129 21:10:49 -145.660409 0.0000 BFGS: 1130 21:10:49 -145.660409 0.0000 BFGS: 1131 21:10:50 -145.660409 0.0000 Minimization converged after 1131 steps. Maximum force component: 2.0790999559291115e-09 eV/Angstrom Maximum stress component: 3.6768489745832465e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'N', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.14640438 0.04141732 0.83251367] [0.85359562 0.54141732 0.66748633] [0.85359562 0.95858268 0.16748633] [0.14640438 0.45858268 0.33251367] [0.87950099 0.15372615 0.88671336] [0.12049901 0.65372615 0.61328664] [0.12049901 0.84627385 0.11328664] [0.87950099 0.34627385 0.38671336] [0.934799 0.91951035 0.82045632] [0.065201 0.41951035 0.67954368] [0.065201 0.08048965 0.17954368] [0.934799 0.58048965 0.32045632] [0.0996598 0.1696503 0.62626965] [0.9003402 0.6696503 0.87373035] [0.9003402 0.8303497 0.37373035] [0.0996598 0.3303497 0.12626965] [0.31198785 0.28107192 0.64441718] [0.68801215 0.78107192 0.85558282] [0.68801215 0.71892808 0.35558282] [0.31198785 0.21892808 0.14441718] [0.00763863 0.08565766 0.82089722] [0.99236137 0.58565766 0.67910278] [0.99236137 0.91434234 0.17910278] [0.00763863 0.41434234 0.32089722] [0.13457615 0.25042328 0.67783349] [0.86542385 0.75042328 0.82216651] [0.86542385 0.74957672 0.32216651] [0.13457615 0.24957672 0.17783349] [0.26427807 0.74766651 0.41810013] [0.73572193 0.24766651 0.08189987] [0.73572193 0.25233349 0.58189987] [0.26427807 0.75233349 0.91810013] [0.36924516 0.80376185 0.31457731] [0.63075484 0.30376185 0.18542269] [0.63075484 0.19623815 0.68542269] [0.36924516 0.69623815 0.81457731] [0.33717157 0.49377378 0.43726884] [0.66282843 0.99377378 0.06273116] [0.66282843 0.50622622 0.56273116] [0.33717157 0.00622622 0.93726884] [0.28529697 0.91445516 0.48120298] [0.71470303 0.41445516 0.01879702] [0.71470303 0.08554484 0.51879702] [0.28529697 0.58554484 0.98120298]] cellpar = Cell([[6.015432536240373, -4.6734977470002764e-17, 1.1286372777298186], [-4.7907084733429786e-17, 5.542591539836406, -1.310801704306615e-16], [4.363390267549832, -2.0234451392362101e-16, 13.664633066984482]]) forces = [[-1.86142432e-09 5.33627811e-10 -5.47488611e-11] [ 1.86142432e-09 5.33627811e-10 5.47488611e-11] [ 1.86142432e-09 -5.33627811e-10 5.47488611e-11] [-1.86142432e-09 -5.33627811e-10 -5.47488611e-11] [ 1.71400339e-09 -3.61360804e-10 -1.39195061e-09] [-1.71400339e-09 -3.61360804e-10 1.39195061e-09] [-1.71400339e-09 3.61360804e-10 1.39195061e-09] [ 1.71400339e-09 3.61360804e-10 -1.39195061e-09] [ 6.87025782e-10 7.32496331e-10 -3.73831875e-10] [-6.87025782e-10 7.32496331e-10 3.73831875e-10] [-6.87025782e-10 -7.32496331e-10 3.73831875e-10] [ 6.87025782e-10 -7.32496331e-10 -3.73831875e-10] [ 1.29359460e-10 -1.79409766e-10 -8.50310901e-10] [-1.29359460e-10 -1.79409766e-10 8.50310901e-10] [-1.29359460e-10 1.79409766e-10 8.50310901e-10] [ 1.29359460e-10 1.79409766e-10 -8.50310901e-10] [-1.37022061e-09 -5.23703637e-10 4.22797839e-12] [ 1.37022061e-09 -5.23703637e-10 -4.22797839e-12] [ 1.37022061e-09 5.23703637e-10 -4.22797839e-12] [-1.37022061e-09 5.23703637e-10 4.22797839e-12] [-4.94464584e-10 -8.48240245e-10 2.07909996e-09] [ 4.94464584e-10 -8.48240245e-10 -2.07909996e-09] [ 4.94464584e-10 8.48240245e-10 -2.07909996e-09] [-4.94464584e-10 8.48240245e-10 2.07909996e-09] [ 1.39679162e-09 7.34758458e-10 6.33608064e-10] [-1.39679162e-09 7.34758458e-10 -6.33608064e-10] [-1.39679162e-09 -7.34758458e-10 -6.33608064e-10] [ 1.39679162e-09 -7.34758458e-10 6.33608064e-10] [ 4.31732561e-10 1.25009112e-10 -3.08558345e-11] [-4.31732561e-10 1.25009112e-10 3.08558345e-11] [-4.31732561e-10 -1.25009112e-10 3.08558345e-11] [ 4.31732561e-10 -1.25009112e-10 -3.08558345e-11] [ 9.99725256e-11 1.46436017e-10 5.41990083e-10] [-9.99725256e-11 1.46436017e-10 -5.41990083e-10] [-9.99725256e-11 -1.46436017e-10 -5.41990083e-10] [ 9.99725256e-11 -1.46436017e-10 5.41990083e-10] [ 9.04351041e-12 3.61344682e-10 9.22948455e-11] [-9.04351041e-12 3.61344682e-10 -9.22948455e-11] [-9.04351041e-12 -3.61344682e-10 -9.22948455e-11] [ 9.04351041e-12 -3.61344682e-10 9.22948455e-11] [-7.43327527e-11 -6.93510023e-10 -6.54180235e-10] [ 7.43327527e-11 -6.93510023e-10 6.54180235e-10] [ 7.43327527e-11 6.93510023e-10 6.54180235e-10] [-7.43327527e-11 6.93510023e-10 -6.54180235e-10]] stress = [ 3.67684897e-11 1.42554911e-11 1.98795721e-11 4.47412523e-29 -1.15435494e-11 1.55460382e-28] energy per atom = -3.2628505569614408 =============================================== 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