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_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_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 22:08:30 -147.403040 15.3877 BFGS: 1 22:08:31 -151.030680 4.2178 BFGS: 2 22:08:31 -153.191215 4.9386 BFGS: 3 22:08:32 -154.942758 4.7103 BFGS: 4 22:08:33 -156.534608 5.0801 BFGS: 5 22:08:33 -158.246964 6.1804 BFGS: 6 22:08:34 -159.333622 4.2353 BFGS: 7 22:08:34 -158.448780 12.7229 BFGS: 8 22:08:35 -159.050528 4.9347 BFGS: 9 22:08:35 -159.128906 7.5820 BFGS: 10 22:08:36 -159.729717 1.8048 BFGS: 11 22:08:37 -159.863254 1.5063 BFGS: 12 22:08:38 -159.637873 16.1927 BFGS: 13 22:08:38 -160.123827 1.7255 BFGS: 14 22:08:39 -160.262275 1.6000 BFGS: 15 22:08:40 -160.661903 0.6965 BFGS: 16 22:08:40 -160.551252 12.5905 BFGS: 17 22:08:41 -160.959500 3.6712 BFGS: 18 22:08:42 -161.249918 2.3780 BFGS: 19 22:08:42 -161.543077 2.8005 BFGS: 20 22:08:44 -162.043149 3.5143 BFGS: 21 22:08:44 -162.426426 3.7413 BFGS: 22 22:08:45 -162.477724 4.4288 BFGS: 23 22:08:46 -162.043217 12.8783 BFGS: 24 22:08:46 -162.809672 3.9880 BFGS: 25 22:08:47 -163.113756 3.9639 BFGS: 26 22:08:48 -162.857235 19.3666 BFGS: 27 22:08:49 -163.254955 2.3923 BFGS: 28 22:08:50 -163.294020 0.8415 BFGS: 29 22:08:50 -163.350268 2.9261 BFGS: 30 22:08:51 -163.375286 1.7699 BFGS: 31 22:08:52 -163.410130 0.3756 BFGS: 32 22:08:52 -163.427942 0.8503 BFGS: 33 22:08:53 -163.441461 1.0360 BFGS: 34 22:08:54 -163.450780 0.7342 BFGS: 35 22:08:55 -163.462661 0.4517 BFGS: 36 22:08:56 -163.477775 0.6581 BFGS: 37 22:08:57 -163.501804 0.6982 BFGS: 38 22:08:58 -163.530961 0.5849 BFGS: 39 22:08:59 -163.553338 0.4618 BFGS: 40 22:08:59 -163.578646 0.5058 BFGS: 41 22:09:00 -163.602745 0.5333 BFGS: 42 22:09:01 -163.631168 0.5192 BFGS: 43 22:09:02 -163.659489 0.5156 BFGS: 44 22:09:03 -163.686943 0.5639 BFGS: 45 22:09:04 -163.719976 0.5827 BFGS: 46 22:09:05 -163.749564 0.5963 BFGS: 47 22:09:06 -163.782735 0.5478 BFGS: 48 22:09:07 -163.823188 0.4574 BFGS: 49 22:09:08 -163.866807 0.5726 BFGS: 50 22:09:09 -163.900172 0.7494 BFGS: 51 22:09:11 -163.940035 0.6887 BFGS: 52 22:09:12 -163.976294 0.6222 BFGS: 53 22:09:14 -164.007947 0.4791 BFGS: 54 22:09:14 -164.029852 0.4509 BFGS: 55 22:09:16 -164.055536 0.5701 BFGS: 56 22:09:16 -164.079819 0.6823 BFGS: 57 22:09:17 -164.103801 0.7815 BFGS: 58 22:09:18 -164.126891 0.8426 BFGS: 59 22:09:19 -164.149666 0.8915 BFGS: 60 22:09:20 -164.171588 0.9297 BFGS: 61 22:09:22 -164.193031 0.9629 BFGS: 62 22:09:23 -164.214587 0.9920 BFGS: 63 22:09:24 -164.235405 1.0180 BFGS: 64 22:09:25 -164.256415 1.0423 BFGS: 65 22:09:26 -164.278962 1.0635 BFGS: 66 22:09:27 -164.299508 1.0810 BFGS: 67 22:09:29 -164.320626 1.0980 BFGS: 68 22:09:30 -164.340919 1.1125 BFGS: 69 22:09:31 -164.362713 1.1234 BFGS: 70 22:09:33 -164.384910 1.1296 BFGS: 71 22:09:34 -164.405112 1.1452 BFGS: 72 22:09:35 -164.428099 1.1356 BFGS: 73 22:09:36 -164.448817 1.1660 BFGS: 74 22:09:38 -164.471686 1.1233 BFGS: 75 22:09:39 -164.492214 1.1922 BFGS: 76 22:09:40 -164.511962 1.0831 BFGS: 77 22:09:41 -164.531463 1.2233 BFGS: 78 22:09:42 -164.551953 1.0951 BFGS: 79 22:09:43 -164.571452 1.1809 BFGS: 80 22:09:44 -164.591604 1.1237 BFGS: 81 22:09:45 -164.613915 1.1536 BFGS: 82 22:09:46 -164.633600 1.1215 BFGS: 83 22:09:48 -164.654643 1.1312 BFGS: 84 22:09:49 -164.674168 1.1076 BFGS: 85 22:09:50 -164.693421 1.1053 BFGS: 86 22:09:52 -164.713619 1.0824 BFGS: 87 22:09:53 -164.732649 1.0748 BFGS: 88 22:09:54 -164.751637 1.0487 BFGS: 89 22:09:55 -164.771202 1.0377 BFGS: 90 22:09:56 -164.792742 1.0089 BFGS: 91 22:09:57 -164.817577 0.9994 BFGS: 92 22:09:58 -164.835921 0.9736 BFGS: 93 22:09:59 -164.853972 0.8315 BFGS: 94 22:10:00 -164.873118 0.9312 BFGS: 95 22:10:01 -164.893673 0.7922 BFGS: 96 22:10:02 -164.911938 0.8773 BFGS: 97 22:10:03 -164.930180 0.8496 BFGS: 98 22:10:04 -164.946003 0.7014 BFGS: 99 22:10:06 -164.963656 0.7968 BFGS: 100 22:10:07 -164.980426 0.7492 BFGS: 101 22:10:08 -164.996983 0.7305 BFGS: 102 22:10:09 -165.013526 0.6620 BFGS: 103 22:10:10 -165.028684 0.5775 BFGS: 104 22:10:11 -165.047366 0.5570 BFGS: 105 22:10:11 -165.072797 0.6182 BFGS: 106 22:10:12 -165.094836 0.4240 BFGS: 107 22:10:13 -165.111849 0.5528 BFGS: 108 22:10:14 -165.127960 0.3911 BFGS: 109 22:10:15 -165.144849 0.4251 BFGS: 110 22:10:16 -165.167249 0.3006 BFGS: 111 22:10:17 -165.190752 0.3520 BFGS: 112 22:10:18 -165.206402 0.2979 BFGS: 113 22:10:19 -165.222080 0.3022 BFGS: 114 22:10:21 -165.239936 0.3066 BFGS: 115 22:10:22 -165.254764 0.3107 BFGS: 116 22:10:23 -165.271809 0.3151 BFGS: 117 22:10:24 -165.290136 0.3187 BFGS: 118 22:10:26 -165.307706 0.3695 BFGS: 119 22:10:27 -165.329131 0.3677 BFGS: 120 22:10:28 -165.347448 0.4548 BFGS: 121 22:10:29 -165.365098 0.4388 BFGS: 122 22:10:30 -165.381468 0.5660 BFGS: 123 22:10:31 -165.401481 0.5303 BFGS: 124 22:10:33 -165.420248 0.6865 BFGS: 125 22:10:34 -165.441164 0.8141 BFGS: 126 22:10:35 -165.461420 0.8321 BFGS: 127 22:10:37 -165.482497 0.9563 BFGS: 128 22:10:38 -165.503906 0.9684 BFGS: 129 22:10:40 -165.526702 1.1075 BFGS: 130 22:10:41 -165.562402 1.0582 BFGS: 131 22:10:42 -165.584876 1.2454 BFGS: 132 22:10:43 -165.607925 1.1806 BFGS: 133 22:10:44 -165.633280 1.4013 BFGS: 134 22:10:45 -165.661280 1.3710 BFGS: 135 22:10:46 -165.691746 1.5437 BFGS: 136 22:10:47 -165.723752 1.4880 BFGS: 137 22:10:49 -165.757758 1.6673 BFGS: 138 22:10:50 -165.793322 1.5764 BFGS: 139 22:10:52 -165.837541 1.7394 BFGS: 140 22:10:53 -165.874926 1.5775 BFGS: 141 22:10:54 -165.916454 1.7123 BFGS: 142 22:10:55 -165.960832 1.3025 BFGS: 143 22:10:57 -165.992317 1.3088 BFGS: 144 22:10:58 -166.018070 1.0125 BFGS: 145 22:11:00 -166.039358 0.8993 BFGS: 146 22:11:01 -166.060032 0.7087 BFGS: 147 22:11:02 -166.078270 0.5624 BFGS: 148 22:11:03 -166.095106 0.4089 BFGS: 149 22:11:04 -166.111076 0.3010 BFGS: 150 22:11:04 -166.123060 0.2712 BFGS: 151 22:11:05 -166.135475 0.3079 BFGS: 152 22:11:06 -166.148098 0.1780 BFGS: 153 22:11:07 -166.155329 0.1916 BFGS: 154 22:11:09 -166.163603 0.2073 BFGS: 155 22:11:11 -166.171052 0.2224 BFGS: 156 22:11:12 -166.178609 0.2431 BFGS: 157 22:11:14 -166.187478 0.2845 BFGS: 158 22:11:15 -166.196961 0.3494 BFGS: 159 22:11:17 -166.207680 0.4105 BFGS: 160 22:11:19 -166.216909 0.4113 BFGS: 161 22:11:20 -166.223418 0.3646 BFGS: 162 22:11:22 -166.230586 0.3287 BFGS: 163 22:11:22 -166.236894 0.2896 BFGS: 164 22:11:23 -166.244361 0.2623 BFGS: 165 22:11:25 -166.252436 0.2899 BFGS: 166 22:11:26 -166.264176 0.3533 BFGS: 167 22:11:27 -166.270530 0.3590 BFGS: 168 22:11:28 -166.277128 0.3097 BFGS: 169 22:11:28 -166.282344 0.2132 BFGS: 170 22:11:30 -166.289403 0.1526 BFGS: 171 22:11:31 -166.298000 0.1717 BFGS: 172 22:11:32 -166.300214 0.1697 BFGS: 173 22:11:35 -166.303801 0.3371 BFGS: 174 22:11:36 -166.306809 0.5218 BFGS: 175 22:11:38 -166.310228 0.5483 BFGS: 176 22:11:39 -166.313712 0.7930 BFGS: 177 22:11:40 -166.320092 0.5868 BFGS: 178 22:11:41 -166.325940 0.5278 BFGS: 179 22:11:42 -166.332623 0.3355 BFGS: 180 22:11:44 -166.340418 0.2954 BFGS: 181 22:11:45 -166.350000 0.4352 BFGS: 182 22:11:47 -166.361078 0.5528 BFGS: 183 22:11:48 -166.373702 0.5839 BFGS: 184 22:11:50 -166.384147 0.5843 BFGS: 185 22:11:52 -166.395996 0.3682 BFGS: 186 22:11:53 -166.400565 0.6452 BFGS: 187 22:11:55 -166.499033 0.9284 BFGS: 188 22:11:56 -166.507043 1.4075 BFGS: 189 22:11:57 -166.522134 1.0643 BFGS: 190 22:11:58 -166.541010 0.8458 BFGS: 191 22:12:00 -166.559535 0.5576 BFGS: 192 22:12:02 -166.576607 0.5424 BFGS: 193 22:12:03 -166.594382 0.7613 BFGS: 194 22:12:04 -166.611553 0.9954 BFGS: 195 22:12:06 -166.617862 1.2142 BFGS: 196 22:12:07 -166.634238 1.4165 BFGS: 197 22:12:08 -166.650712 1.5641 BFGS: 198 22:12:10 -166.667014 1.7045 BFGS: 199 22:12:11 -166.682787 1.8013 BFGS: 200 22:12:12 -166.698519 1.8943 BFGS: 201 22:12:13 -166.717213 2.0092 BFGS: 202 22:12:14 -166.739514 2.0969 BFGS: 203 22:12:15 -166.757479 2.1505 BFGS: 204 22:12:16 -166.774407 2.1765 BFGS: 205 22:12:17 -166.791823 2.1968 BFGS: 206 22:12:19 -166.808364 2.1357 BFGS: 207 22:12:19 -166.825352 2.1452 BFGS: 208 22:12:21 -166.840368 2.1005 BFGS: 209 22:12:22 -166.857446 2.0685 BFGS: 210 22:12:23 -166.876808 1.9858 BFGS: 211 22:12:25 -166.897603 1.8971 BFGS: 212 22:12:26 -166.906455 1.8694 BFGS: 213 22:12:29 -166.938641 1.6243 BFGS: 214 22:12:29 -167.023010 1.1357 BFGS: 215 22:12:30 -167.297914 3.8127 BFGS: 216 22:12:31 -167.555451 3.2139 BFGS: 217 22:12:32 -167.841632 3.6009 BFGS: 218 22:12:33 -168.023667 3.8917 BFGS: 219 22:12:35 -168.172222 3.7861 BFGS: 220 22:12:36 -168.293065 3.8577 BFGS: 221 22:12:38 -168.454561 3.8932 BFGS: 222 22:12:40 -168.588531 3.9275 BFGS: 223 22:12:41 -168.743074 3.8681 BFGS: 224 22:12:42 -168.888636 3.6759 BFGS: 225 22:12:42 -169.042924 3.5185 BFGS: 226 22:12:44 -169.135325 3.0391 BFGS: 227 22:12:45 -169.214444 2.7707 BFGS: 228 22:12:46 -169.289533 2.4951 BFGS: 229 22:12:47 -169.365449 2.4624 BFGS: 230 22:12:49 -169.441912 2.3565 BFGS: 231 22:12:50 -169.521942 2.1365 BFGS: 232 22:12:51 -169.603147 2.0191 BFGS: 233 22:12:52 -169.686440 1.6597 BFGS: 234 22:12:53 -169.766273 1.3352 BFGS: 235 22:12:54 -169.847144 0.6898 BFGS: 236 22:12:55 -169.875540 0.7386 BFGS: 237 22:12:56 -169.864042 0.5225 BFGS: 238 22:12:57 -169.910442 0.5138 BFGS: 239 22:12:58 -169.963635 0.3695 BFGS: 240 22:12:59 -170.003993 0.4418 BFGS: 241 22:13:00 -170.023017 0.3917 BFGS: 242 22:13:01 -170.045984 0.4120 BFGS: 243 22:13:01 -170.067888 0.4261 BFGS: 244 22:13:02 -170.132675 0.3988 BFGS: 245 22:13:03 -170.154963 0.4125 BFGS: 246 22:13:04 -170.174189 0.4083 BFGS: 247 22:13:04 -170.192119 0.4154 BFGS: 248 22:13:06 -170.208725 0.4171 BFGS: 249 22:13:07 -170.223895 0.4793 BFGS: 250 22:13:08 -170.238253 0.5470 BFGS: 251 22:13:10 -170.248445 0.5948 BFGS: 252 22:13:11 -170.256910 0.6397 BFGS: 253 22:13:12 -170.270666 0.6827 BFGS: 254 22:13:14 -170.283770 0.7100 BFGS: 255 22:13:16 -170.298100 0.7397 BFGS: 256 22:13:17 -170.311663 0.7678 BFGS: 257 22:13:19 -170.325038 0.7913 BFGS: 258 22:13:20 -170.336765 0.8146 BFGS: 259 22:13:22 -170.352553 0.8305 BFGS: 260 22:13:24 -170.371293 0.8527 BFGS: 261 22:13:25 -170.393662 0.8635 BFGS: 262 22:13:26 -170.415945 0.9301 BFGS: 263 22:13:27 -170.444010 1.0139 BFGS: 264 22:13:28 -170.474192 1.2534 BFGS: 265 22:13:29 -170.505170 1.8000 BFGS: 266 22:13:30 -170.545337 1.7312 BFGS: 267 22:13:31 -170.588730 1.5150 BFGS: 268 22:13:32 -170.625552 1.5318 BFGS: 269 22:13:33 -170.699882 1.7921 BFGS: 270 22:13:34 -170.741667 1.8689 BFGS: 271 22:13:35 -170.803313 1.9071 BFGS: 272 22:13:36 -170.853974 1.8323 BFGS: 273 22:13:37 -170.897644 1.5276 BFGS: 274 22:13:38 -170.942573 1.3276 BFGS: 275 22:13:39 -170.988755 1.1536 BFGS: 276 22:13:40 -171.032394 1.0730 BFGS: 277 22:13:41 -171.070640 1.0128 BFGS: 278 22:13:42 -171.106456 0.9636 BFGS: 279 22:13:43 -171.136789 0.9596 BFGS: 280 22:13:44 -171.165404 0.9919 BFGS: 281 22:13:45 -171.190775 1.0505 BFGS: 282 22:13:46 -171.211632 1.0660 BFGS: 283 22:13:46 -171.233075 1.1550 BFGS: 284 22:13:47 -171.251481 1.1342 BFGS: 285 22:13:47 -171.267056 1.1669 BFGS: 286 22:13:48 -171.283898 1.1594 BFGS: 287 22:13:49 -171.300584 1.1558 BFGS: 288 22:13:49 -171.315451 1.1383 BFGS: 289 22:13:50 -171.332129 1.1188 BFGS: 290 22:13:50 -171.348686 1.0928 BFGS: 291 22:13:51 -171.365839 1.0657 BFGS: 292 22:13:51 -171.383088 1.0599 BFGS: 293 22:13:52 -171.401115 1.0505 BFGS: 294 22:13:53 -171.419012 1.0371 BFGS: 295 22:13:54 -171.436596 1.0250 BFGS: 296 22:13:55 -171.453250 1.0084 BFGS: 297 22:13:55 -171.470909 0.9883 BFGS: 298 22:13:56 -171.488174 0.9658 BFGS: 299 22:13:56 -171.501439 0.9395 BFGS: 300 22:13:56 -171.520879 0.9117 BFGS: 301 22:13:56 -171.532325 0.8798 BFGS: 302 22:13:57 -171.547610 0.8460 BFGS: 303 22:13:59 -171.563457 0.8073 BFGS: 304 22:14:00 -171.577048 0.7640 BFGS: 305 22:14:01 -171.589399 0.7171 BFGS: 306 22:14:02 -171.606022 0.6649 BFGS: 307 22:14:02 -171.616321 0.6084 BFGS: 308 22:14:03 -171.626720 0.5573 BFGS: 309 22:14:05 -171.634608 0.5029 BFGS: 310 22:14:05 -171.640438 0.4219 BFGS: 311 22:14:05 -171.651852 0.3591 BFGS: 312 22:14:06 -171.666599 0.3180 BFGS: 313 22:14:07 -171.673983 0.2995 BFGS: 314 22:14:07 -171.691312 0.4145 BFGS: 315 22:14:08 -171.698256 0.5505 BFGS: 316 22:14:09 -171.703324 0.6217 BFGS: 317 22:14:10 -171.715586 0.6449 BFGS: 318 22:14:10 -171.728496 0.6382 BFGS: 319 22:14:11 -171.737061 0.6199 BFGS: 320 22:14:12 -171.744873 0.5980 BFGS: 321 22:14:12 -171.754336 0.5741 BFGS: 322 22:14:13 -171.761272 0.5505 BFGS: 323 22:14:15 -171.767937 0.5248 BFGS: 324 22:14:15 -171.774301 0.5008 BFGS: 325 22:14:16 -171.779999 0.4776 BFGS: 326 22:14:17 -171.785815 0.4574 BFGS: 327 22:14:17 -171.791469 0.4375 BFGS: 328 22:14:18 -171.793758 0.4199 BFGS: 329 22:14:18 -171.798997 0.4068 BFGS: 330 22:14:19 -171.804165 0.3908 BFGS: 331 22:14:19 -171.809206 0.3799 BFGS: 332 22:14:20 -171.814558 0.3681 BFGS: 333 22:14:20 -171.819460 0.3605 BFGS: 334 22:14:21 -171.824228 0.3528 BFGS: 335 22:14:22 -171.818620 0.3491 BFGS: 336 22:14:22 -171.823043 0.3668 BFGS: 337 22:14:23 -171.827792 0.3482 BFGS: 338 22:14:24 -171.832244 0.3662 BFGS: 339 22:14:25 -171.837013 0.3472 BFGS: 340 22:14:26 -171.839524 0.3771 BFGS: 341 22:14:27 -171.844460 0.3545 BFGS: 342 22:14:27 -171.846108 0.4061 BFGS: 343 22:14:28 -171.851465 0.3739 BFGS: 344 22:14:29 -171.854958 0.4845 BFGS: 345 22:14:29 -171.858758 0.4134 BFGS: 346 22:14:30 -171.866818 0.4617 BFGS: 347 22:14:30 -171.878402 0.4848 BFGS: 348 22:14:32 -171.882094 0.5062 BFGS: 349 22:14:33 -171.885911 0.5261 BFGS: 350 22:14:34 -171.890086 0.5466 BFGS: 351 22:14:34 -171.894742 0.5686 BFGS: 352 22:14:36 -171.901587 0.5929 BFGS: 353 22:14:36 -171.907956 0.6167 BFGS: 354 22:14:37 -171.916356 0.6573 BFGS: 355 22:14:38 -171.919994 0.7034 BFGS: 356 22:14:39 -171.933464 0.6202 BFGS: 357 22:14:40 -171.930234 0.6185 BFGS: 358 22:14:40 -171.942685 0.6094 BFGS: 359 22:14:41 -171.949409 0.5475 BFGS: 360 22:14:42 -171.953375 0.4692 BFGS: 361 22:14:42 -171.956681 0.4229 BFGS: 362 22:14:43 -171.959724 0.3607 BFGS: 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0.0293 BFGS: 1939 22:37:27 -176.366345 0.0278 BFGS: 1940 22:37:28 -176.365869 0.2936 BFGS: 1941 22:37:29 -176.366459 0.2930 BFGS: 1942 22:37:29 -176.364863 0.0716 BFGS: 1943 22:37:31 -176.365422 0.0526 BFGS: 1944 22:37:32 -176.371168 0.0363 BFGS: 1945 22:37:32 -176.368671 0.2948 BFGS: 1946 22:37:33 -176.371213 0.0299 BFGS: 1947 22:37:33 -176.369022 0.2925 BFGS: 1948 22:37:34 -176.371226 0.0279 BFGS: 1949 22:37:35 -176.371233 0.0266 BFGS: 1950 22:37:36 -176.366469 0.2942 BFGS: 1951 22:37:38 -176.368599 0.0253 BFGS: 1952 22:37:38 -176.368602 0.0248 BFGS: 1953 22:37:39 -176.368604 0.0225 BFGS: 1954 22:37:40 -176.366489 0.2933 BFGS: 1955 22:37:42 -176.367478 0.2932 BFGS: 1956 22:37:42 -176.371206 0.0323 BFGS: 1957 22:37:43 -176.371220 0.0296 BFGS: 1958 22:37:44 -176.368597 0.0277 BFGS: 1959 22:37:45 -176.364972 0.2984 BFGS: 1960 22:37:45 -176.368603 0.0266 BFGS: 1961 22:37:46 -176.368605 0.0253 BFGS: 1962 22:37:47 -176.366322 0.2930 BFGS: 1963 22:37:48 -176.368606 0.0226 BFGS: 1964 22:37:49 -176.366489 0.2933 BFGS: 1965 22:37:51 -176.367477 0.2933 BFGS: 1966 22:37:52 -176.368573 0.0313 BFGS: 1967 22:37:54 -176.368580 0.0304 BFGS: 1968 22:37:54 -176.367468 0.2926 BFGS: 1969 22:37:55 -176.368584 0.0301 BFGS: 1970 22:37:56 -176.368586 0.0299 BFGS: 1971 22:37:57 -176.366278 0.2925 BFGS: 1972 22:37:58 -176.368591 0.0292 BFGS: 1973 22:37:59 -176.368595 0.0283 BFGS: 1974 22:38:00 -176.365807 0.2932 BFGS: 1975 22:38:00 -176.366486 0.2930 BFGS: 1976 22:38:01 -176.368024 0.0500 BFGS: 1977 22:38:02 -176.368346 0.0415 BFGS: 1978 22:38:04 -176.364383 0.2911 BFGS: 1979 22:38:04 -176.368591 0.0387 BFGS: 1980 22:38:06 -176.368712 0.0386 BFGS: 1981 22:38:06 -176.364034 0.2927 BFGS: 1982 22:38:08 -176.366159 0.0379 BFGS: 1983 22:38:09 -176.366222 0.0370 BFGS: 1984 22:38:09 -176.363270 0.2945 BFGS: 1985 22:38:10 -176.366284 0.0349 BFGS: 1986 22:38:11 -176.368575 0.0315 BFGS: 1987 22:38:11 -176.363710 0.2951 BFGS: 1988 22:38:12 -176.366449 0.2926 BFGS: 1989 22:38:13 -176.367589 0.0636 BFGS: 1990 22:38:13 -176.368071 0.0527 BFGS: 1991 22:38:14 -176.363629 0.2940 BFGS: 1992 22:38:15 -176.368425 0.0422 BFGS: 1993 22:38:16 -176.365990 0.0406 BFGS: 1994 22:38:18 -176.361628 0.2990 BFGS: 1995 22:38:18 -176.366187 0.0377 BFGS: 1996 22:38:19 -176.368552 0.0336 BFGS: 1997 22:38:20 -176.362799 0.2974 BFGS: 1998 22:38:20 -176.366480 0.2927 BFGS: 1999 22:38:21 -176.367363 0.0706 BFGS: 2000 22:38:22 -176.367941 0.0568 BFGS: 2001 22:38:23 -176.363436 0.2952 BFGS: 2002 22:38:24 -176.368366 0.0441 BFGS: 2003 22:38:25 -176.365965 0.0408 BFGS: 2004 22:38:25 -176.361338 0.3003 BFGS: 2005 22:38:26 -176.366185 0.0376 BFGS: 2006 22:38:27 -176.368560 0.0328 BFGS: 2007 22:38:29 -176.362739 0.2980 BFGS: 2008 22:38:29 -176.366440 0.2930 BFGS: 2009 22:38:30 -176.367297 0.0727 BFGS: 2010 22:38:31 -176.367908 0.0579 BFGS: 2011 22:38:32 -176.363325 0.2958 BFGS: 2012 22:38:32 -176.368356 0.0445 BFGS: 2013 22:38:34 -176.368604 0.0407 BFGS: 2014 22:38:35 -176.361289 0.3013 BFGS: 2015 22:38:36 -176.366186 0.0372 BFGS: 2016 22:38:36 -176.368564 0.0322 BFGS: 2017 22:38:37 -176.362718 0.2985 BFGS: 2018 22:38:38 -176.366425 0.2933 BFGS: 2019 22:38:39 -176.367248 0.0741 BFGS: 2020 22:38:40 -176.367885 0.0585 BFGS: 2021 22:38:42 -176.363303 0.2962 BFGS: 2022 22:38:42 -176.368347 0.0447 BFGS: 2023 22:38:43 -176.368600 0.0406 BFGS: 2024 22:38:44 -176.361266 0.3015 BFGS: 2025 22:38:45 -176.366185 0.0370 BFGS: 2026 22:38:46 -176.368563 0.0321 BFGS: 2027 22:38:46 -176.362705 0.2986 BFGS: 2028 22:38:47 -176.366424 0.2934 BFGS: 2029 22:38:47 -176.367242 0.0742 BFGS: 2030 22:38:48 -176.367883 0.0585 BFGS: 2031 22:38:49 -176.363312 0.2962 BFGS: 2032 22:38:50 -176.368345 0.0447 BFGS: 2033 22:38:50 -176.368599 0.0406 BFGS: 2034 22:38:51 -176.361266 0.3015 BFGS: 2035 22:38:52 -176.366184 0.0370 BFGS: 2036 22:38:53 -176.368563 0.0321 BFGS: 2037 22:38:53 -176.362700 0.2986 BFGS: 2038 22:38:54 -176.366425 0.2934 BFGS: 2039 22:38:55 -176.367251 0.0740 BFGS: 2040 22:38:56 -176.367888 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0.2932 BFGS: 4999 23:25:05 -176.367265 0.0743 BFGS: 5000 23:25:05 -176.367894 0.0582 BFGS: 5001 23:25:06 -176.363407 0.2966 BFGS: 5002 23:25:07 -176.368346 0.0445 BFGS: 5003 23:25:09 -176.368596 0.0405 BFGS: 5004 23:25:10 -176.361277 0.3010 BFGS: 5005 23:25:10 -176.366182 0.0370 BFGS: 5006 23:25:12 -176.368562 0.0321 BFGS: 5007 23:25:13 -176.362702 0.2980 BFGS: 5008 23:25:13 -176.366433 0.2932 BFGS: 5009 23:25:14 -176.367265 0.0743 BFGS: 5010 23:25:15 -176.367894 0.0582 BFGS: 5011 23:25:16 -176.363407 0.2966 BFGS: 5012 23:25:17 -176.368346 0.0445 BFGS: 5013 23:25:19 -176.368596 0.0405 BFGS: 5014 23:25:20 -176.361277 0.3010 BFGS: 5015 23:25:21 -176.366182 0.0370 BFGS: 5016 23:25:22 -176.368562 0.0321 BFGS: 5017 23:25:23 -176.362702 0.2980 BFGS: 5018 23:25:24 -176.366433 0.2932 BFGS: 5019 23:25:24 -176.367265 0.0743 BFGS: 5020 23:25:25 -176.367894 0.0582 BFGS: 5021 23:25:26 -176.363407 0.2966 BFGS: 5022 23:25:26 -176.368346 0.0445 BFGS: 5023 23:25:27 -176.368596 0.0405 BFGS: 5024 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23:47:08 -176.367263 0.0744 BFGS: 6810 23:47:08 -176.367893 0.0582 BFGS: 6811 23:47:09 -176.363414 0.2966 BFGS: 6812 23:47:10 -176.368345 0.0446 BFGS: 6813 23:47:10 -176.368596 0.0405 BFGS: 6814 23:47:12 -176.361277 0.3011 BFGS: 6815 23:47:12 -176.366183 0.0370 BFGS: 6816 23:47:13 -176.368562 0.0321 BFGS: 6817 23:47:13 -176.362708 0.2980 BFGS: 6818 23:47:14 -176.366434 0.2932 BFGS: 6819 23:47:15 -176.367263 0.0744 BFGS: 6820 23:47:15 -176.367893 0.0582 BFGS: 6821 23:47:16 -176.363414 0.2966 BFGS: 6822 23:47:17 -176.368345 0.0446 BFGS: 6823 23:47:17 -176.368596 0.0405 BFGS: 6824 23:47:18 -176.361277 0.3011 BFGS: 6825 23:47:19 -176.366183 0.0370 BFGS: 6826 23:47:20 -176.368562 0.0321 BFGS: 6827 23:47:20 -176.362708 0.2980 BFGS: 6828 23:47:21 -176.366434 0.2932 BFGS: 6829 23:47:21 -176.367263 0.0744 BFGS: 6830 23:47:22 -176.367893 0.0582 BFGS: 6831 23:47:23 -176.363414 0.2966 BFGS: 6832 23:47:24 -176.368345 0.0446 BFGS: 6833 23:47:25 -176.368596 0.0405 BFGS: 6834 23:47:26 -176.361277 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00:21:08 -176.363419 0.2967 BFGS: 9972 00:21:09 -176.368345 0.0446 BFGS: 9973 00:21:09 -176.368596 0.0405 BFGS: 9974 00:21:10 -176.361278 0.3011 BFGS: 9975 00:21:10 -176.366183 0.0370 BFGS: 9976 00:21:11 -176.368563 0.0320 BFGS: 9977 00:21:11 -176.362723 0.2979 BFGS: 9978 00:21:11 -176.366436 0.2932 BFGS: 9979 00:21:11 -176.367262 0.0744 BFGS: 9980 00:21:12 -176.367892 0.0582 BFGS: 9981 00:21:12 -176.363419 0.2967 BFGS: 9982 00:21:12 -176.368345 0.0446 BFGS: 9983 00:21:13 -176.368596 0.0405 BFGS: 9984 00:21:23 -176.361278 0.3011 BFGS: 9985 00:21:24 -176.366183 0.0370 BFGS: 9986 00:21:25 -176.368563 0.0320 BFGS: 9987 00:21:25 -176.362723 0.2979 BFGS: 9988 00:21:25 -176.366436 0.2932 BFGS: 9989 00:21:26 -176.367262 0.0744 BFGS: 9990 00:21:27 -176.367892 0.0582 BFGS: 9991 00:21:28 -176.363419 0.2967 BFGS: 9992 00:21:28 -176.368345 0.0446 BFGS: 9993 00:21:29 -176.368596 0.0405 BFGS: 9994 00:21:30 -176.361278 0.3011 BFGS: 9995 00:21:30 -176.366183 0.0370 BFGS: 9996 00:21:30 -176.368563 0.0320 BFGS: 9997 00:21:31 -176.362723 0.2979 BFGS: 9998 00:21:32 -176.366436 0.2932 BFGS: 9999 00:21:32 -176.367262 0.0744 BFGS: 10000 00:21:33 -176.367892 0.0582 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.07380343296511767 eV/Angstrom Maximum stress component: 0.0024389610803145366 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 = [[9.28787372e-01 7.23646476e-01 7.32045312e-01] [7.12126284e-02 2.23646476e-01 7.67954688e-01] [7.12126284e-02 2.76353524e-01 2.67954688e-01] [9.28787372e-01 7.76353524e-01 2.32045312e-01] [6.57726876e-01 5.58020388e-01 6.11857436e-01] [3.42273124e-01 5.80203883e-02 8.88142564e-01] [3.42273124e-01 4.41979612e-01 3.88142564e-01] [6.57726876e-01 9.41979612e-01 1.11857436e-01] [4.21916365e-01 8.45679015e-01 7.40795441e-01] [5.78083635e-01 3.45679015e-01 7.59204559e-01] [5.78083635e-01 1.54320985e-01 2.59204559e-01] [4.21916365e-01 6.54320985e-01 2.40795441e-01] [5.72130901e-01 8.29444360e-01 4.80981355e-01] [4.27869099e-01 3.29444360e-01 1.90186453e-02] [4.27869099e-01 1.70555640e-01 5.19018645e-01] [5.72130901e-01 6.70555640e-01 9.80981355e-01] [7.40902398e-01 3.04364030e-04 6.80414132e-01] [2.59097602e-01 5.00304364e-01 8.19585868e-01] [2.59097602e-01 9.99695636e-01 3.19585868e-01] [7.40902398e-01 4.99695636e-01 1.80414132e-01] [7.31759334e-01 6.76068969e-01 7.17587420e-01] [2.68240666e-01 1.76068969e-01 7.82412580e-01] [2.68240666e-01 3.23931031e-01 2.82412580e-01] [7.31759334e-01 8.23931031e-01 2.17587420e-01] [6.04063628e-01 8.50635224e-01 6.54555701e-01] [3.95936372e-01 3.50635224e-01 8.45444299e-01] [3.95936372e-01 1.49364776e-01 3.45444299e-01] [6.04063628e-01 6.49364776e-01 1.54555701e-01] [1.84501577e-01 7.11363279e-01 5.11346921e-01] [8.15498423e-01 2.11363279e-01 9.88653079e-01] [8.15498423e-01 2.88636721e-01 4.88653079e-01] [1.84501577e-01 7.88636721e-01 1.13469207e-02] [6.96751613e-02 8.32346896e-01 5.92855326e-01] [9.30324839e-01 3.32346896e-01 9.07144674e-01] [9.30324839e-01 1.67653104e-01 4.07144674e-01] [6.96751613e-02 6.67653104e-01 9.28553261e-02] [2.05258460e-01 5.30235129e-01 5.39511863e-01] [7.94741540e-01 3.02351292e-02 9.60488137e-01] [7.94741540e-01 4.69764871e-01 4.60488137e-01] [2.05258460e-01 9.69764871e-01 3.95118634e-02] [3.45954618e-01 7.99533495e-01 3.72320432e-01] [6.54045382e-01 2.99533495e-01 1.27679568e-01] [6.54045382e-01 2.00466505e-01 6.27679568e-01] [3.45954618e-01 7.00466505e-01 8.72320432e-01]] cellpar = Cell([[5.752785595064491, 7.042090319335743e-17, -0.5066943009790204], [-5.983164467983266e-17, 6.895215583522931, 5.277619225395012e-19], [-0.1234353905879961, -1.3055841837706498e-18, 7.592474988397481]]) forces = [[-6.42606375e-04 -2.69404842e-04 1.01933415e-04] [ 6.42606375e-04 -2.69404842e-04 -1.01933415e-04] [ 6.42606375e-04 2.69404842e-04 -1.01933415e-04] [-6.42606375e-04 2.69404842e-04 1.01933415e-04] [ 6.14722481e-04 1.35901492e-04 5.42220572e-05] [-6.14722481e-04 1.35901492e-04 -5.42220572e-05] [-6.14722481e-04 -1.35901492e-04 -5.42220572e-05] [ 6.14722481e-04 -1.35901492e-04 5.42220572e-05] [ 5.76007422e-04 3.39435737e-04 -9.00847457e-04] [-5.76007422e-04 3.39435737e-04 9.00847457e-04] [-5.76007422e-04 -3.39435737e-04 9.00847457e-04] [ 5.76007422e-04 -3.39435737e-04 -9.00847457e-04] [-9.78974370e-04 -5.17734586e-05 6.40286292e-04] [ 9.78974370e-04 -5.17734586e-05 -6.40286292e-04] [ 9.78974370e-04 5.17734586e-05 -6.40286292e-04] [-9.78974370e-04 5.17734586e-05 6.40286292e-04] [-1.93671112e-04 -3.91759278e-04 -2.62163357e-04] [ 1.93671112e-04 -3.91759278e-04 2.62163357e-04] [ 1.93671112e-04 3.91759278e-04 2.62163357e-04] [-1.93671112e-04 3.91759278e-04 -2.62163357e-04] [ 4.02952203e-02 -2.44149678e-04 -2.76305182e-02] [-4.02952203e-02 -2.44149678e-04 2.76305182e-02] [-4.02952203e-02 2.44149678e-04 2.76305182e-02] [ 4.02952203e-02 2.44149678e-04 -2.76305182e-02] [ 7.56346399e-03 -1.09654926e-03 8.94065505e-03] [-7.56346399e-03 -1.09654926e-03 -8.94065505e-03] [-7.56346399e-03 1.09654926e-03 -8.94065505e-03] [ 7.56346399e-03 1.09654926e-03 8.94065505e-03] [ 1.43447729e-03 1.13403500e-03 -1.78122144e-03] [-1.43447729e-03 1.13403500e-03 1.78122144e-03] [-1.43447729e-03 -1.13403500e-03 1.78122144e-03] [ 1.43447729e-03 -1.13403500e-03 -1.78122144e-03] [ 2.63905516e-05 6.77168083e-05 -3.00922230e-04] [-2.63905516e-05 6.77168083e-05 3.00922230e-04] [-2.63905516e-05 -6.77168083e-05 3.00922230e-04] [ 2.63905516e-05 -6.77168083e-05 -3.00922230e-04] [ 7.38034330e-02 1.23123273e-02 1.15243855e-02] [-7.38034330e-02 1.23123273e-02 -1.15243855e-02] [-7.38034330e-02 -1.23123273e-02 -1.15243855e-02] [ 7.38034330e-02 -1.23123273e-02 1.15243855e-02] [-4.82919795e-02 -4.71134227e-03 2.03523098e-02] [ 4.82919795e-02 -4.71134227e-03 -2.03523098e-02] [ 4.82919795e-02 4.71134227e-03 -2.03523098e-02] [-4.82919795e-02 4.71134227e-03 2.03523098e-02]] stress = [-2.43896108e-03 1.37474843e-05 -6.60993623e-04 4.17113311e-21 4.13295733e-04 -2.17015415e-20] energy per atom = -3.9560777682786887 =============================================== ==== 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 00:21:40 -147.474800 16.2830 BFGS: 1 00:21:41 -151.264281 3.8462 BFGS: 2 00:21:41 -153.451980 3.9111 BFGS: 3 00:21:42 -155.199475 4.8823 BFGS: 4 00:21:42 -156.741888 4.4652 BFGS: 5 00:21:43 -158.187525 5.5339 BFGS: 6 00:21:43 -159.533993 4.0003 BFGS: 7 00:21:44 -157.937996 12.5182 BFGS: 8 00:21:44 -159.723351 2.3253 BFGS: 9 00:21:45 -159.672266 6.6334 BFGS: 10 00:21:46 -160.214942 3.3281 BFGS: 11 00:21:46 -160.336305 3.5298 BFGS: 12 00:21:47 -160.849889 1.4925 BFGS: 13 00:21:47 -160.889912 12.6378 BFGS: 14 00:21:48 -161.619249 1.5427 BFGS: 15 00:21:48 -161.935278 1.3196 BFGS: 16 00:21:49 -162.368802 1.2758 BFGS: 17 00:21:49 -162.635726 1.7091 BFGS: 18 00:21:50 -162.809739 2.3243 BFGS: 19 00:21:50 -162.010475 11.3628 BFGS: 20 00:21:51 -163.121428 2.5332 BFGS: 21 00:21:51 -163.358612 2.2703 BFGS: 22 00:21:52 -163.448529 9.7674 BFGS: 23 00:21:52 -163.598108 2.5086 BFGS: 24 00:21:53 -163.711742 2.2440 BFGS: 25 00:21:54 -163.863194 0.9745 BFGS: 26 00:21:54 -163.937092 1.3581 BFGS: 27 00:21:55 -164.025477 0.5563 BFGS: 28 00:21:55 -164.056663 0.4250 BFGS: 29 00:21:56 -164.082479 0.3695 BFGS: 30 00:21:56 -164.132473 0.5528 BFGS: 31 00:21:57 -164.188898 0.5607 BFGS: 32 00:21:58 -164.236547 0.4563 BFGS: 33 00:21:58 -164.281419 0.4447 BFGS: 34 00:21:59 -164.326626 0.4604 BFGS: 35 00:22:00 -164.379848 0.5062 BFGS: 36 00:22:00 -164.426991 0.5753 BFGS: 37 00:22:01 -164.475153 0.6359 BFGS: 38 00:22:01 -164.526124 0.6837 BFGS: 39 00:22:02 -164.572608 0.7149 BFGS: 40 00:22:03 -164.624900 1.4418 BFGS: 41 00:22:04 -164.667708 0.7016 BFGS: 42 00:22:05 -164.742936 1.1131 BFGS: 43 00:22:05 -164.832690 1.0200 BFGS: 44 00:22:06 -164.893316 1.2686 BFGS: 45 00:22:07 -164.928221 0.8471 BFGS: 46 00:22:07 -164.985971 1.0075 BFGS: 47 00:22:08 -165.028107 0.8926 BFGS: 48 00:22:09 -165.073505 0.9103 BFGS: 49 00:22:09 -165.114368 0.4423 BFGS: 50 00:22:10 -165.144595 0.4164 BFGS: 51 00:22:10 -165.180875 0.4167 BFGS: 52 00:22:11 -165.211999 0.4063 BFGS: 53 00:22:11 -165.249788 0.4006 BFGS: 54 00:22:12 -165.281703 0.4849 BFGS: 55 00:22:12 -165.314150 0.6319 BFGS: 56 00:22:13 -165.352328 0.8032 BFGS: 57 00:22:13 -165.400491 1.1537 BFGS: 58 00:22:14 -165.479879 2.6669 BFGS: 59 00:22:15 -165.891035 4.6879 BFGS: 60 00:22:16 -166.105474 4.5374 BFGS: 61 00:22:17 -165.864340 11.8569 BFGS: 62 00:22:18 -166.464084 6.7213 BFGS: 63 00:22:18 -166.702880 3.3566 BFGS: 64 00:22:19 -166.862440 3.1309 BFGS: 65 00:22:20 -166.985948 2.4919 BFGS: 66 00:22:21 -167.085987 1.8369 BFGS: 67 00:22:21 -167.161976 1.2373 BFGS: 68 00:22:22 -167.223924 0.7807 BFGS: 69 00:22:22 -167.276483 1.1097 BFGS: 70 00:22:23 -167.322601 1.3863 BFGS: 71 00:22:33 -167.367008 1.2853 BFGS: 72 00:22:34 -167.416284 1.0421 BFGS: 73 00:22:34 -167.446451 0.8011 BFGS: 74 00:22:36 -167.474944 0.7470 BFGS: 75 00:22:36 -167.505768 0.8764 BFGS: 76 00:22:38 -167.536678 1.0184 BFGS: 77 00:22:39 -167.570546 1.1662 BFGS: 78 00:22:39 -167.604133 1.3765 BFGS: 79 00:22:40 -167.638701 1.5633 BFGS: 80 00:22:41 -167.673883 1.7290 BFGS: 81 00:22:41 -167.709764 1.8762 BFGS: 82 00:22:42 -167.746382 2.0075 BFGS: 83 00:22:43 -167.783426 2.1251 BFGS: 84 00:22:43 -167.824194 2.2310 BFGS: 85 00:22:44 -167.866059 2.3272 BFGS: 86 00:22:44 -167.903744 2.4234 BFGS: 87 00:22:45 -167.943409 2.4961 BFGS: 88 00:22:46 -167.984840 2.5627 BFGS: 89 00:22:46 -168.025765 2.6253 BFGS: 90 00:22:47 -168.156708 2.6807 BFGS: 91 00:22:47 -168.297872 2.6744 BFGS: 92 00:22:47 -168.407999 2.5872 BFGS: 93 00:22:48 -168.508340 2.4983 BFGS: 94 00:22:48 -168.602700 2.4120 BFGS: 95 00:22:49 -168.698919 2.3206 BFGS: 96 00:22:50 -168.790785 2.2299 BFGS: 97 00:22:50 -168.887638 2.1790 BFGS: 98 00:22:51 -168.981619 2.0822 BFGS: 99 00:22:52 -169.070147 2.0197 BFGS: 100 00:22:52 -169.158475 2.1275 BFGS: 101 00:22:53 -169.246323 2.2131 BFGS: 102 00:22:53 -169.330714 2.2591 BFGS: 103 00:22:54 -169.413045 2.2517 BFGS: 104 00:22:54 -169.496084 2.1890 BFGS: 105 00:22:55 -169.572667 2.0705 BFGS: 106 00:22:55 -169.648834 1.9121 BFGS: 107 00:22:56 -169.722623 1.6905 BFGS: 108 00:22:57 -169.786103 1.5030 BFGS: 109 00:22:57 -169.847780 1.2177 BFGS: 110 00:22:58 -169.902606 1.0109 BFGS: 111 00:22:59 -169.955283 0.7313 BFGS: 112 00:22:59 -169.999550 0.5220 BFGS: 113 00:23:00 -170.046339 0.5374 BFGS: 114 00:23:01 -170.091873 0.4840 BFGS: 115 00:23:01 -170.141011 0.4638 BFGS: 116 00:23:01 -170.183381 0.3753 BFGS: 117 00:23:02 -170.203610 0.5484 BFGS: 118 00:23:03 -170.277234 0.6535 BFGS: 119 00:23:03 -170.359983 0.6565 BFGS: 120 00:23:04 -170.486454 0.9435 BFGS: 121 00:23:04 -170.597010 1.1961 BFGS: 122 00:23:05 -170.723977 1.3953 BFGS: 123 00:23:05 -170.825653 1.3219 BFGS: 124 00:23:06 -170.903963 1.3249 BFGS: 125 00:23:07 -170.960578 1.3096 BFGS: 126 00:23:08 -171.005660 1.3346 BFGS: 127 00:23:09 -171.037385 1.2841 BFGS: 128 00:23:10 -171.075374 1.2212 BFGS: 129 00:23:10 -171.113729 1.1273 BFGS: 130 00:23:11 -171.153100 1.0290 BFGS: 131 00:23:11 -171.195275 1.0674 BFGS: 132 00:23:12 -171.241606 0.9995 BFGS: 133 00:23:13 -171.290839 1.0629 BFGS: 134 00:23:13 -171.327440 0.9491 BFGS: 135 00:23:14 -171.371910 0.8787 BFGS: 136 00:23:15 -171.412342 0.7291 BFGS: 137 00:23:15 -171.451655 0.5996 BFGS: 138 00:23:16 -171.493186 0.4345 BFGS: 139 00:23:17 -171.524823 0.3320 BFGS: 140 00:23:18 -171.553137 0.2933 BFGS: 141 00:23:18 -171.575923 0.4840 BFGS: 142 00:23:19 -171.610170 0.5565 BFGS: 143 00:23:20 -171.638776 0.6666 BFGS: 144 00:23:21 -171.670988 0.4895 BFGS: 145 00:23:22 -171.696804 0.4430 BFGS: 146 00:23:22 -171.735012 0.5730 BFGS: 147 00:23:23 -171.763766 0.6877 BFGS: 148 00:23:23 -171.789446 0.7243 BFGS: 149 00:23:24 -171.816460 0.8004 BFGS: 150 00:23:25 -171.852349 0.9071 BFGS: 151 00:23:26 -171.994851 0.8711 BFGS: 152 00:23:27 -172.021220 0.8395 BFGS: 153 00:23:28 -172.058175 0.6106 BFGS: 154 00:23:28 -172.082918 0.5571 BFGS: 155 00:23:29 -172.112953 0.8690 BFGS: 156 00:23:29 -172.145083 0.9439 BFGS: 157 00:23:30 -172.119978 1.1780 BFGS: 158 00:23:31 -172.186099 1.1384 BFGS: 159 00:23:31 -172.242074 1.2515 BFGS: 160 00:23:32 -172.290534 1.4188 BFGS: 161 00:23:32 -172.387776 1.3908 BFGS: 162 00:23:33 -172.548003 1.2039 BFGS: 163 00:23:33 -172.674615 1.3950 BFGS: 164 00:23:43 -172.887869 1.6349 BFGS: 165 00:23:44 -173.079753 2.0250 BFGS: 166 00:23:45 -173.316606 1.4211 BFGS: 167 00:23:45 -173.408343 1.6540 BFGS: 168 00:23:45 -173.564765 0.9530 BFGS: 169 00:23:46 -173.648705 0.7400 BFGS: 170 00:23:46 -173.720320 0.7984 BFGS: 171 00:23:47 -173.770462 0.5430 BFGS: 172 00:23:47 -173.812258 0.5575 BFGS: 173 00:23:48 -173.855644 0.7092 BFGS: 174 00:23:48 -173.892453 0.9102 BFGS: 175 00:23:49 -173.940922 1.1257 BFGS: 176 00:23:50 -173.983110 1.0973 BFGS: 177 00:23:51 -174.027439 1.0895 BFGS: 178 00:23:51 -174.060473 0.9953 BFGS: 179 00:23:52 -174.103299 0.8382 BFGS: 180 00:23:54 -174.149663 0.6666 BFGS: 181 00:23:54 -174.182135 0.6204 BFGS: 182 00:23:55 -174.210858 0.6394 BFGS: 183 00:23:56 -174.249374 0.7313 BFGS: 184 00:23:57 -174.282669 0.7985 BFGS: 185 00:23:58 -174.319326 0.8034 BFGS: 186 00:23:58 -174.349892 0.7369 BFGS: 187 00:23:59 -174.381558 0.5583 BFGS: 188 00:23:59 -174.426610 0.5526 BFGS: 189 00:24:00 -174.450572 0.4562 BFGS: 190 00:24:01 -174.481968 0.4000 BFGS: 191 00:24:02 -174.510976 0.5057 BFGS: 192 00:24:02 -174.529141 0.4662 BFGS: 193 00:24:03 -174.553803 0.4196 BFGS: 194 00:24:04 -174.574772 0.3795 BFGS: 195 00:24:04 -174.593187 0.3671 BFGS: 196 00:24:05 -174.611469 0.3447 BFGS: 197 00:24:06 -174.627986 0.3412 BFGS: 198 00:24:06 -174.646814 0.3244 BFGS: 199 00:24:07 -174.643096 0.3433 BFGS: 200 00:24:08 -174.658454 0.3163 BFGS: 201 00:24:09 -174.673120 0.3691 BFGS: 202 00:24:09 -174.687813 0.4490 BFGS: 203 00:24:10 -174.708951 0.5118 BFGS: 204 00:24:10 -174.722541 0.5887 BFGS: 205 00:24:11 -174.736532 0.6484 BFGS: 206 00:24:12 -174.746847 0.7182 BFGS: 207 00:24:12 -174.727817 0.7813 BFGS: 208 00:24:13 -174.741307 0.8678 BFGS: 209 00:24:14 -174.756735 0.9038 BFGS: 210 00:24:15 -174.769762 0.9581 BFGS: 211 00:24:16 -174.782844 0.9869 BFGS: 212 00:24:17 -174.794236 1.0203 BFGS: 213 00:24:17 -174.809896 1.0385 BFGS: 214 00:24:18 -174.825452 1.0604 BFGS: 215 00:24:19 -174.837954 1.0704 BFGS: 216 00:24:20 -174.853489 1.0774 BFGS: 217 00:24:20 -174.867349 1.0815 BFGS: 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0.1347 BFGS: 1977 00:43:39 -175.947135 0.0971 BFGS: 1978 00:43:40 -175.947355 0.0953 BFGS: 1979 00:43:40 -175.927072 0.1435 BFGS: 1980 00:43:41 -175.927304 0.1331 BFGS: 1981 00:43:41 -175.947137 0.0970 BFGS: 1982 00:43:42 -175.947357 0.0953 BFGS: 1983 00:43:42 -175.927071 0.1434 BFGS: 1984 00:43:43 -175.924169 0.0737 BFGS: 1985 00:43:43 -175.947147 0.0969 BFGS: 1986 00:43:44 -175.924332 0.0703 BFGS: 1987 00:43:44 -175.947277 0.0960 BFGS: 1988 00:43:45 -175.947326 0.0956 BFGS: 1989 00:43:46 -175.927112 0.1431 BFGS: 1990 00:43:46 -175.924198 0.0731 BFGS: 1991 00:43:46 -175.947115 0.0972 BFGS: 1992 00:43:47 -175.947341 0.0955 BFGS: 1993 00:43:47 -175.927098 0.1434 BFGS: 1994 00:43:48 -175.927322 0.1367 BFGS: 1995 00:43:48 -175.947122 0.0971 BFGS: 1996 00:43:49 -175.947346 0.0954 BFGS: 1997 00:43:49 -175.927091 0.1434 BFGS: 1998 00:43:50 -175.927317 0.1368 BFGS: 1999 00:43:50 -175.947128 0.0970 BFGS: 2000 00:43:51 -175.947351 0.0954 BFGS: 2001 00:43:51 -175.927086 0.1435 BFGS: 2002 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0.1338 BFGS: 9780 01:12:51 -175.927780 0.1320 BFGS: 9781 01:12:51 -175.947473 0.0972 BFGS: 9782 01:12:51 -175.947674 0.0955 BFGS: 9783 01:12:51 -175.927569 0.1335 BFGS: 9784 01:12:52 -175.927779 0.1317 BFGS: 9785 01:12:52 -175.947474 0.0972 BFGS: 9786 01:12:52 -175.947675 0.0955 BFGS: 9787 01:12:52 -175.927568 0.1331 BFGS: 9788 01:12:52 -175.927778 0.1312 BFGS: 9789 01:12:52 -175.947474 0.0972 BFGS: 9790 01:12:52 -175.947675 0.0955 BFGS: 9791 01:12:52 -175.927568 0.1326 BFGS: 9792 01:12:53 -175.927778 0.1306 BFGS: 9793 01:12:53 -175.947475 0.0972 BFGS: 9794 01:12:53 -175.947676 0.0955 BFGS: 9795 01:12:53 -175.927568 0.1320 BFGS: 9796 01:12:53 -175.927778 0.1294 BFGS: 9797 01:12:53 -175.947475 0.0972 BFGS: 9798 01:12:53 -175.947676 0.0955 BFGS: 9799 01:12:53 -175.927567 0.1311 BFGS: 9800 01:12:54 -175.924641 0.0746 BFGS: 9801 01:12:54 -175.947477 0.0973 BFGS: 9802 01:12:54 -175.947676 0.0955 BFGS: 9803 01:12:54 -175.927568 0.1337 BFGS: 9804 01:12:54 -175.927778 0.1326 BFGS: 9805 01:12:54 -175.947476 0.0972 BFGS: 9806 01:12:54 -175.947676 0.0955 BFGS: 9807 01:12:55 -175.927567 0.1331 BFGS: 9808 01:12:55 -175.927778 0.1322 BFGS: 9809 01:12:55 -175.947476 0.0972 BFGS: 9810 01:12:55 -175.947677 0.0955 BFGS: 9811 01:12:55 -175.928030 0.1498 BFGS: 9812 01:12:55 -175.927783 0.1313 BFGS: 9813 01:12:55 -175.947471 0.0972 BFGS: 9814 01:12:55 -175.947672 0.0955 BFGS: 9815 01:12:56 -175.927572 0.1337 BFGS: 9816 01:12:56 -175.927782 0.1307 BFGS: 9817 01:12:56 -175.947472 0.0972 BFGS: 9818 01:12:56 -175.947674 0.0955 BFGS: 9819 01:12:56 -175.927571 0.1333 BFGS: 9820 01:12:56 -175.927781 0.1300 BFGS: 9821 01:12:56 -175.947473 0.0972 BFGS: 9822 01:12:56 -175.947675 0.0955 BFGS: 9823 01:12:57 -175.927570 0.1328 BFGS: 9824 01:12:57 -175.927780 0.1283 BFGS: 9825 01:12:57 -175.947474 0.0972 BFGS: 9826 01:12:57 -175.947675 0.0955 BFGS: 9827 01:12:57 -175.927570 0.1322 BFGS: 9828 01:12:57 -175.924642 0.0746 BFGS: 9829 01:12:57 -175.947476 0.0973 BFGS: 9830 01:12:57 -175.947676 0.0956 BFGS: 9831 01:12:58 -175.927570 0.1339 BFGS: 9832 01:12:58 -175.927779 0.1326 BFGS: 9833 01:12:58 -175.947475 0.0972 BFGS: 9834 01:12:58 -175.947676 0.0955 BFGS: 9835 01:12:58 -175.927569 0.1334 BFGS: 9836 01:12:58 -175.927779 0.1322 BFGS: 9837 01:12:58 -175.947476 0.0972 BFGS: 9838 01:12:58 -175.947677 0.0955 BFGS: 9839 01:12:59 -175.927569 0.1330 BFGS: 9840 01:12:59 -175.927779 0.1318 BFGS: 9841 01:12:59 -175.947476 0.0972 BFGS: 9842 01:12:59 -175.947677 0.0955 BFGS: 9843 01:12:59 -175.927568 0.1326 BFGS: 9844 01:12:59 -175.927779 0.1313 BFGS: 9845 01:12:59 -175.947476 0.0972 BFGS: 9846 01:12:59 -175.947677 0.0955 BFGS: 9847 01:13:00 -175.928031 0.1482 BFGS: 9848 01:13:00 -175.927784 0.1292 BFGS: 9849 01:13:00 -175.947471 0.0972 BFGS: 9850 01:13:00 -175.947673 0.0955 BFGS: 9851 01:13:00 -175.927573 0.1334 BFGS: 9852 01:13:00 -175.924645 0.0746 BFGS: 9853 01:13:00 -175.947474 0.0973 BFGS: 9854 01:13:00 -175.947674 0.0956 BFGS: 9855 01:13:01 -175.927573 0.1343 BFGS: 9856 01:13:01 -175.927782 0.1326 BFGS: 9857 01:13:01 -175.947474 0.0972 BFGS: 9858 01:13:01 -175.947675 0.0955 BFGS: 9859 01:13:01 -175.927571 0.1339 BFGS: 9860 01:13:01 -175.927781 0.1323 BFGS: 9861 01:13:01 -175.947475 0.0972 BFGS: 9862 01:13:01 -175.947676 0.0955 BFGS: 9863 01:13:02 -175.927571 0.1336 BFGS: 9864 01:13:02 -175.927781 0.1320 BFGS: 9865 01:13:02 -175.947476 0.0972 BFGS: 9866 01:13:02 -175.947676 0.0955 BFGS: 9867 01:13:02 -175.927570 0.1332 BFGS: 9868 01:13:02 -175.927780 0.1316 BFGS: 9869 01:13:02 -175.947476 0.0972 BFGS: 9870 01:13:02 -175.947677 0.0955 BFGS: 9871 01:13:03 -175.927570 0.1328 BFGS: 9872 01:13:03 -175.927780 0.1311 BFGS: 9873 01:13:03 -175.947476 0.0972 BFGS: 9874 01:13:03 -175.947677 0.0955 BFGS: 9875 01:13:03 -175.927570 0.1323 BFGS: 9876 01:13:03 -175.927780 0.1303 BFGS: 9877 01:13:03 -175.947477 0.0972 BFGS: 9878 01:13:04 -175.947677 0.0955 BFGS: 9879 01:13:04 -175.927569 0.1316 BFGS: 9880 01:13:04 -175.927780 0.1288 BFGS: 9881 01:13:04 -175.947477 0.0972 BFGS: 9882 01:13:04 -175.947678 0.0955 BFGS: 9883 01:13:04 -175.928032 0.1478 BFGS: 9884 01:13:04 -175.924648 0.0746 BFGS: 9885 01:13:04 -175.947473 0.0973 BFGS: 9886 01:13:05 -175.947673 0.0956 BFGS: 9887 01:13:05 -175.927575 0.1343 BFGS: 9888 01:13:05 -175.927784 0.1323 BFGS: 9889 01:13:05 -175.947473 0.0973 BFGS: 9890 01:13:05 -175.947675 0.0955 BFGS: 9891 01:13:05 -175.927574 0.1338 BFGS: 9892 01:13:05 -175.927783 0.1319 BFGS: 9893 01:13:05 -175.947474 0.0972 BFGS: 9894 01:13:06 -175.947675 0.0955 BFGS: 9895 01:13:06 -175.927573 0.1334 BFGS: 9896 01:13:06 -175.927782 0.1315 BFGS: 9897 01:13:06 -175.947475 0.0972 BFGS: 9898 01:13:06 -175.947676 0.0955 BFGS: 9899 01:13:06 -175.927572 0.1330 BFGS: 9900 01:13:06 -175.927782 0.1310 BFGS: 9901 01:13:06 -175.947476 0.0972 BFGS: 9902 01:13:07 -175.947677 0.0955 BFGS: 9903 01:13:07 -175.927571 0.1326 BFGS: 9904 01:13:07 -175.927781 0.1302 BFGS: 9905 01:13:07 -175.947477 0.0972 BFGS: 9906 01:13:07 -175.947677 0.0955 BFGS: 9907 01:13:07 -175.927571 0.1320 BFGS: 9908 01:13:07 -175.927781 0.1284 BFGS: 9909 01:13:07 -175.947477 0.0972 BFGS: 9910 01:13:08 -175.947678 0.0955 BFGS: 9911 01:13:08 -175.927571 0.1311 BFGS: 9912 01:13:08 -175.924644 0.0746 BFGS: 9913 01:13:08 -175.947479 0.0973 BFGS: 9914 01:13:08 -175.947678 0.0956 BFGS: 9915 01:13:08 -175.927571 0.1337 BFGS: 9916 01:13:08 -175.927781 0.1325 BFGS: 9917 01:13:08 -175.947478 0.0972 BFGS: 9918 01:13:09 -175.947678 0.0955 BFGS: 9919 01:13:09 -175.927571 0.1331 BFGS: 9920 01:13:09 -175.927781 0.1321 BFGS: 9921 01:13:09 -175.947478 0.0972 BFGS: 9922 01:13:09 -175.947678 0.0955 BFGS: 9923 01:13:09 -175.928033 0.1497 BFGS: 9924 01:13:09 -175.927786 0.1311 BFGS: 9925 01:13:09 -175.947472 0.0972 BFGS: 9926 01:13:10 -175.947674 0.0955 BFGS: 9927 01:13:10 -175.927576 0.1337 BFGS: 9928 01:13:10 -175.927785 0.1305 BFGS: 9929 01:13:10 -175.947474 0.0972 BFGS: 9930 01:13:10 -175.947675 0.0955 BFGS: 9931 01:13:10 -175.927574 0.1333 BFGS: 9932 01:13:10 -175.927784 0.1296 BFGS: 9933 01:13:10 -175.947475 0.0972 BFGS: 9934 01:13:11 -175.947676 0.0955 BFGS: 9935 01:13:11 -175.927574 0.1328 BFGS: 9936 01:13:11 -175.927783 0.1265 BFGS: 9937 01:13:11 -175.947476 0.0972 BFGS: 9938 01:13:11 -175.947677 0.0955 BFGS: 9939 01:13:11 -175.927573 0.1323 BFGS: 9940 01:13:11 -175.924646 0.0746 BFGS: 9941 01:13:11 -175.947478 0.0973 BFGS: 9942 01:13:12 -175.947678 0.0956 BFGS: 9943 01:13:12 -175.927573 0.1339 BFGS: 9944 01:13:12 -175.927783 0.1325 BFGS: 9945 01:13:12 -175.947477 0.0972 BFGS: 9946 01:13:12 -175.947678 0.0955 BFGS: 9947 01:13:12 -175.927572 0.1334 BFGS: 9948 01:13:12 -175.927782 0.1321 BFGS: 9949 01:13:13 -175.947478 0.0972 BFGS: 9950 01:13:13 -175.947678 0.0955 BFGS: 9951 01:13:13 -175.927572 0.1331 BFGS: 9952 01:13:13 -175.927782 0.1317 BFGS: 9953 01:13:13 -175.947478 0.0972 BFGS: 9954 01:13:13 -175.947678 0.0955 BFGS: 9955 01:13:13 -175.927572 0.1327 BFGS: 9956 01:13:13 -175.927782 0.1312 BFGS: 9957 01:13:14 -175.947478 0.0972 BFGS: 9958 01:13:14 -175.947679 0.0955 BFGS: 9959 01:13:14 -175.928034 0.1481 BFGS: 9960 01:13:14 -175.927787 0.1290 BFGS: 9961 01:13:14 -175.947473 0.0972 BFGS: 9962 01:13:14 -175.947675 0.0955 BFGS: 9963 01:13:14 -175.927577 0.1334 BFGS: 9964 01:13:14 -175.924649 0.0746 BFGS: 9965 01:13:15 -175.947476 0.0973 BFGS: 9966 01:13:15 -175.947676 0.0956 BFGS: 9967 01:13:15 -175.927576 0.1343 BFGS: 9968 01:13:15 -175.927785 0.1326 BFGS: 9969 01:13:15 -175.947476 0.0972 BFGS: 9970 01:13:15 -175.947677 0.0955 BFGS: 9971 01:13:15 -175.927575 0.1339 BFGS: 9972 01:13:15 -175.927784 0.1323 BFGS: 9973 01:13:16 -175.947476 0.0972 BFGS: 9974 01:13:16 -175.947677 0.0955 BFGS: 9975 01:13:16 -175.927574 0.1336 BFGS: 9976 01:13:16 -175.927784 0.1320 BFGS: 9977 01:13:16 -175.947477 0.0972 BFGS: 9978 01:13:16 -175.947678 0.0955 BFGS: 9979 01:13:16 -175.927573 0.1333 BFGS: 9980 01:13:16 -175.927784 0.1316 BFGS: 9981 01:13:17 -175.947478 0.0972 BFGS: 9982 01:13:17 -175.947678 0.0955 BFGS: 9983 01:13:17 -175.927573 0.1329 BFGS: 9984 01:13:17 -175.927783 0.1310 BFGS: 9985 01:13:17 -175.947478 0.0972 BFGS: 9986 01:13:17 -175.947679 0.0955 BFGS: 9987 01:13:17 -175.927573 0.1324 BFGS: 9988 01:13:17 -175.927783 0.1303 BFGS: 9989 01:13:18 -175.947478 0.0972 BFGS: 9990 01:13:18 -175.947679 0.0955 BFGS: 9991 01:13:18 -175.927573 0.1318 BFGS: 9992 01:13:18 -175.927783 0.1286 BFGS: 9993 01:13:18 -175.947479 0.0972 BFGS: 9994 01:13:18 -175.947679 0.0955 BFGS: 9995 01:13:18 -175.928035 0.1482 BFGS: 9996 01:13:18 -175.924651 0.0746 BFGS: 9997 01:13:19 -175.947475 0.0973 BFGS: 9998 01:13:19 -175.947675 0.0956 BFGS: 9999 01:13:19 -175.927579 0.1343 BFGS: 10000 01:13:19 -175.927787 0.1322 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.12705895301120765 eV/Angstrom Maximum stress component: 0.0025386990340627294 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 = [[0.28996402 0.04410933 0.7192228 ] [0.71003598 0.54410933 0.7807772 ] [0.71003598 0.95589067 0.2807772 ] [0.28996402 0.45589067 0.2192228 ] [0.11890013 0.34538195 0.88645619] [0.88109987 0.84538195 0.61354381] [0.88109987 0.65461805 0.11354381] [0.11890013 0.15461805 0.38645619] [0.9589023 0.1751311 0.74215881] [0.0410977 0.6751311 0.75784119] [0.0410977 0.8248689 0.25784119] [0.9589023 0.3248689 0.24215881] [0.12352457 0.4142452 0.56892894] [0.87647543 0.9142452 0.93107106] [0.87647543 0.5857548 0.43107106] [0.12352457 0.0857548 0.06892894] [0.44722709 0.26621779 0.50828009] [0.55277291 0.76621779 0.99171991] [0.55277291 0.73378221 0.49171991] [0.44722709 0.23378221 0.00828009] [0.14234605 0.21783466 0.75535607] [0.85765395 0.71783466 0.74464393] [0.85765395 0.78216534 0.24464393] [0.14234605 0.28216534 0.25535607] [0.26890878 0.37566232 0.6068977 ] [0.73109122 0.87566232 0.8931023 ] [0.73109122 0.62433768 0.3931023 ] [0.26890878 0.12433768 0.1068977 ] [0.2815339 0.73683736 0.40450832] [0.7184661 0.23683736 0.09549168] [0.7184661 0.26316264 0.59549168] [0.2815339 0.76316264 0.90450832] [0.04232833 0.79131582 0.42573045] [0.95767167 0.29131582 0.07426955] [0.95767167 0.20868418 0.57426955] [0.04232833 0.70868418 0.92573045] [0.41323644 0.57119325 0.3012545 ] [0.58676356 0.07119325 0.1987455 ] [0.58676356 0.42880675 0.6987455 ] [0.41323644 0.92880675 0.8012545 ] [0.32269711 0.83923326 0.51301273] [0.67730289 0.33923326 0.98698727] [0.67730289 0.16076674 0.48698727] [0.32269711 0.66076674 0.01301273]] cellpar = Cell([[6.602660275130111, 4.5735184747462546e-17, 0.26843983817512784], [-1.1066017614512483e-16, 5.700293436434987, 6.0067161703256725e-19], [4.237500997392378, 4.5685479738203674e-17, 7.850295203492514]]) forces = [[-2.04361815e-03 -2.93622827e-03 1.55937397e-03] [ 2.04361815e-03 -2.93622827e-03 -1.55937397e-03] [ 2.04361815e-03 2.93622827e-03 -1.55937397e-03] [-2.04361815e-03 2.93622827e-03 1.55937397e-03] [ 1.18517711e-03 6.69588145e-04 -3.76518211e-03] [-1.18517711e-03 6.69588145e-04 3.76518211e-03] [-1.18517711e-03 -6.69588145e-04 3.76518211e-03] [ 1.18517711e-03 -6.69588145e-04 -3.76518211e-03] [-5.95727580e-03 2.02891241e-03 8.27960547e-03] [ 5.95727580e-03 2.02891241e-03 -8.27960547e-03] [ 5.95727580e-03 -2.02891241e-03 -8.27960547e-03] [-5.95727580e-03 -2.02891241e-03 8.27960547e-03] [ 7.62947094e-03 -1.08050096e-03 -1.20391054e-04] [-7.62947094e-03 -1.08050096e-03 1.20391054e-04] [-7.62947094e-03 1.08050096e-03 1.20391054e-04] [ 7.62947094e-03 1.08050096e-03 -1.20391054e-04] [-7.64466349e-03 2.83270447e-03 6.35400098e-04] [ 7.64466349e-03 2.83270447e-03 -6.35400098e-04] [ 7.64466349e-03 -2.83270447e-03 -6.35400098e-04] [-7.64466349e-03 -2.83270447e-03 6.35400098e-04] [ 1.28402391e-03 1.08726329e-02 -1.33562972e-02] [-1.28402391e-03 1.08726329e-02 1.33562972e-02] [-1.28402391e-03 -1.08726329e-02 1.33562972e-02] [ 1.28402391e-03 -1.08726329e-02 -1.33562972e-02] [ 2.04871059e-02 -8.37648486e-02 1.27058953e-01] [-2.04871059e-02 -8.37648486e-02 -1.27058953e-01] [-2.04871059e-02 8.37648486e-02 -1.27058953e-01] [ 2.04871059e-02 8.37648486e-02 1.27058953e-01] [-6.33191533e-03 1.68051837e-02 -2.25472402e-02] [ 6.33191533e-03 1.68051837e-02 2.25472402e-02] [ 6.33191533e-03 -1.68051837e-02 2.25472402e-02] [-6.33191533e-03 -1.68051837e-02 -2.25472402e-02] [ 2.63827555e-02 -1.74982765e-03 2.57915787e-03] [-2.63827555e-02 -1.74982765e-03 -2.57915787e-03] [-2.63827555e-02 1.74982765e-03 -2.57915787e-03] [ 2.63827555e-02 1.74982765e-03 2.57915787e-03] [-2.84946610e-02 7.73450146e-02 -7.92759387e-02] [ 2.84946610e-02 7.73450146e-02 7.92759387e-02] [ 2.84946610e-02 -7.73450146e-02 7.92759387e-02] [-2.84946610e-02 -7.73450146e-02 -7.92759387e-02] [-2.54362550e-02 -1.37095940e-02 -1.38224327e-02] [ 2.54362550e-02 -1.37095940e-02 1.38224327e-02] [ 2.54362550e-02 1.37095940e-02 1.38224327e-02] [-2.54362550e-02 1.37095940e-02 -1.38224327e-02]] stress = [ 1.59818153e-03 -2.27535591e-04 -2.53869903e-03 6.04406325e-19 -9.07442854e-04 2.56465201e-19] energy per atom = -3.946075382234149 =============================================== 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