element(s): ['C', 'H', 'N', 'O'] AFLOW prototype label: A3B8C2D_aP56_2_6i_16i_4i_2i Parameter names: ['a', 'b/a', 'c/a', 'alpha', 'beta', 'gamma', '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', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21', 'x22', 'y22', 'z22', 'x23', 'y23', 'z23', 'x24', 'y24', 'z24', 'x25', 'y25', 'z25', 'x26', 'y26', 'z26', 'x27', 'y27', 'z27', 'x28', 'y28', 'z28'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.7222', '0.65809179', '1.0541236', '99.7171', '85.9952', '89.8214', '0.1069195', '0.73192503', '0.41393733', '0.76188456', '0.56238621', '0.07029905', '0.25333506', '0.42507462', '0.44232644', '0.57056751', '0.60444602', '0.24269765', '0.082095833', '0.38767795', '0.27451023', '0.59373871', '0.27284151', '0.085255839', '0.72407457', '0.65786034', '0.99946693', '0.043861128', '0.24844844', '0.31494085', '0.5278805', '0.74111001', '0.2056524', '0.99492119', '0.47557967', '0.24677234', '0.48631765', '0.51445755', '0.28131734', '0.1515476', '0.33176017', '0.18605828', '0.63786479', '0.66443941', '0.32207044', '0.20234239', '0.34988399', '0.52189817', '0.32987303', '0.5383045', '0.48429462', '0.83698309', '0.44291278', '0.018650163', '0.30959018', '0.30123407', '0.37093954', '0.81612615', '0.66860742', '0.14503833', '0.10728773', '0.98498405', '0.5625417', '0.60647983', '0.026243448', '0.92956209', '0.21549068', '0.77973762', '0.58247118', '0.72381856', '0.2278977', '0.91237645', '0.65773499', '0.15889137', '0.97252885', '0.16568538', '0.85272541', '0.51867675', '0.64918766', '0.46412619', '0.13701182', '0.15394048', '0.52766668', '0.37345697', '0.48975911', '0.20150599', '0.14267356', '0.015292122', '0.80988581', '0.35432217'] model name: Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'N', 'N', 'N', 'N', 'O', 'O'] representative atom coordinates = [[0.1069195 0.73192503 0.41393733] [0.76188456 0.56238621 0.07029905] [0.25333506 0.42507462 0.44232644] [0.57056751 0.60444602 0.24269765] [0.08209583 0.38767795 0.27451023] [0.59373871 0.27284151 0.08525584] [0.72407457 0.65786034 0.99946693] [0.04386113 0.24844844 0.31494085] [0.5278805 0.74111001 0.2056524 ] [0.99492119 0.47557967 0.24677234] [0.48631765 0.51445755 0.28131734] [0.1515476 0.33176017 0.18605828] [0.63786479 0.66443941 0.32207044] [0.20234239 0.34988399 0.52189817] [0.32987303 0.5383045 0.48429462] [0.83698309 0.44291278 0.01865016] [0.30959018 0.30123407 0.37093954] [0.81612615 0.66860742 0.14503833] [0.10728773 0.98498405 0.5625417 ] [0.60647983 0.02624345 0.92956209] [0.21549068 0.77973762 0.58247118] [0.72381856 0.2278977 0.91237645] [0.65773499 0.15889137 0.97252885] [0.16568538 0.85272541 0.51867675] [0.64918766 0.46412619 0.13701182] [0.15394048 0.52766668 0.37345697] [0.48975911 0.20150599 0.14267356] [0.01529212 0.80988581 0.35432217]] spacegroup = 2 cell = [[9.7222, 0, 0], [0.019943856583683, 6.3980689158983, 0], [0.71574871953192, -1.7320009137529, 10.075593241355]] ========================================= Step Time Energy fmax BFGS: 0 18:42:51 -234.547872 15.0328 BFGS: 1 18:42:51 -238.715501 10.1799 BFGS: 2 18:42:54 -239.261207 14.4519 BFGS: 3 18:42:56 -239.059185 14.0869 BFGS: 4 18:42:57 -240.266422 9.0823 BFGS: 5 18:42:59 -240.659966 17.1067 BFGS: 6 18:43:00 -241.443612 9.7168 BFGS: 7 18:43:02 -241.272774 19.5886 BFGS: 8 18:43:04 -241.386117 21.0665 BFGS: 9 18:43:05 -241.682140 8.9697 BFGS: 10 18:43:07 -242.115469 6.9842 BFGS: 11 18:43:08 -242.078679 22.1142 BFGS: 12 18:43:09 -242.326350 3.8387 BFGS: 13 18:43:11 -242.418671 8.8489 BFGS: 14 18:43:12 -242.635310 4.1563 BFGS: 15 18:43:13 -242.773365 1.5692 BFGS: 16 18:43:14 -242.861607 3.8445 BFGS: 17 18:43:15 -242.959776 3.9716 BFGS: 18 18:43:17 -243.096998 2.2855 BFGS: 19 18:43:18 -243.199607 1.7477 BFGS: 20 18:43:20 -243.268669 1.5375 BFGS: 21 18:43:21 -243.315443 2.2239 BFGS: 22 18:43:22 -243.355128 1.5871 BFGS: 23 18:43:23 -243.378646 1.2213 BFGS: 24 18:43:24 -243.402063 1.8625 BFGS: 25 18:43:25 -243.423428 1.6381 BFGS: 26 18:43:26 -243.437532 0.8097 BFGS: 27 18:43:27 -243.453596 0.7496 BFGS: 28 18:43:29 -243.467244 0.9804 BFGS: 29 18:43:30 -243.478459 0.9858 BFGS: 30 18:43:32 -243.492412 0.2864 BFGS: 31 18:43:33 -243.507379 0.9233 BFGS: 32 18:43:35 -243.523444 1.1548 BFGS: 33 18:43:36 -243.540281 1.1171 BFGS: 34 18:43:37 -243.550814 0.3366 BFGS: 35 18:43:38 -243.559879 0.5583 BFGS: 36 18:43:40 -243.570802 1.2395 BFGS: 37 18:43:41 -243.584512 1.0815 BFGS: 38 18:43:42 -243.595101 0.5711 BFGS: 39 18:43:43 -243.600724 0.2149 BFGS: 40 18:43:44 -243.604349 0.3097 BFGS: 41 18:43:45 -243.607497 0.3518 BFGS: 42 18:43:46 -243.611667 0.2361 BFGS: 43 18:43:47 -243.615379 0.1301 BFGS: 44 18:43:48 -243.617971 0.1901 BFGS: 45 18:43:50 -243.620214 0.2020 BFGS: 46 18:43:50 -243.622972 0.2363 BFGS: 47 18:43:52 -243.627257 0.2677 BFGS: 48 18:43:53 -243.632182 0.5508 BFGS: 49 18:43:55 -243.637469 0.5842 BFGS: 50 18:43:57 -243.642796 0.3242 BFGS: 51 18:43:58 -243.647716 0.2641 BFGS: 52 18:43:59 -243.654688 0.6446 BFGS: 53 18:44:00 -243.663301 0.8670 BFGS: 54 18:44:01 -243.672311 0.7357 BFGS: 55 18:44:02 -243.678964 0.2600 BFGS: 56 18:44:04 -243.685242 0.2636 BFGS: 57 18:44:06 -243.691787 1.0157 BFGS: 58 18:44:07 -243.701266 1.3206 BFGS: 59 18:44:08 -243.714264 1.0840 BFGS: 60 18:44:09 -243.722611 0.3676 BFGS: 61 18:44:11 -243.727178 0.2695 BFGS: 62 18:44:13 -243.734356 1.1033 BFGS: 63 18:44:14 -243.743048 0.9726 BFGS: 64 18:44:15 -243.753856 0.5683 BFGS: 65 18:44:16 -243.759104 0.1131 BFGS: 66 18:44:17 -243.765690 0.4572 BFGS: 67 18:44:18 -243.772363 0.7078 BFGS: 68 18:44:19 -243.780481 0.8283 BFGS: 69 18:44:19 -243.787917 0.3340 BFGS: 70 18:44:20 -243.793736 0.4009 BFGS: 71 18:44:21 -243.795965 0.3925 BFGS: 72 18:44:23 -243.799156 0.2493 BFGS: 73 18:44:24 -243.800523 0.2539 BFGS: 74 18:44:25 -243.802813 0.1918 BFGS: 75 18:44:26 -243.804190 0.2695 BFGS: 76 18:44:27 -243.805445 0.3246 BFGS: 77 18:44:28 -243.806526 0.1728 BFGS: 78 18:44:29 -243.807847 0.1494 BFGS: 79 18:44:30 -243.810046 0.3000 BFGS: 80 18:44:31 -243.813363 0.4920 BFGS: 81 18:44:32 -243.817062 0.6968 BFGS: 82 18:44:33 -243.819889 0.4360 BFGS: 83 18:44:35 -243.822101 0.1500 BFGS: 84 18:44:36 -243.825029 0.2265 BFGS: 85 18:44:38 -243.829833 0.6515 BFGS: 86 18:44:39 -243.836188 0.8192 BFGS: 87 18:44:41 -243.841423 0.6620 BFGS: 88 18:44:42 -243.845713 0.1978 BFGS: 89 18:44:43 -243.848764 0.2348 BFGS: 90 18:44:44 -243.851605 0.5650 BFGS: 91 18:44:45 -243.854603 0.6158 BFGS: 92 18:44:46 -243.857422 0.5141 BFGS: 93 18:44:47 -243.859903 0.1541 BFGS: 94 18:44:48 -243.861894 0.2612 BFGS: 95 18:44:49 -243.865140 0.6209 BFGS: 96 18:44:50 -243.867901 0.7922 BFGS: 97 18:44:50 -243.870900 0.6585 BFGS: 98 18:44:51 -243.873954 0.4539 BFGS: 99 18:44:52 -243.876714 0.1585 BFGS: 100 18:44:54 -243.879432 0.1054 BFGS: 101 18:44:55 -243.882084 0.3266 BFGS: 102 18:44:57 -243.884744 0.4437 BFGS: 103 18:44:58 -243.887557 0.6237 BFGS: 104 18:45:00 -243.890401 0.6400 BFGS: 105 18:45:01 -243.893631 0.7649 BFGS: 106 18:45:02 -243.897772 0.6997 BFGS: 107 18:45:03 -243.901352 0.7693 BFGS: 108 18:45:04 -243.904872 0.6510 BFGS: 109 18:45:05 -243.908780 0.6708 BFGS: 110 18:45:06 -243.912576 0.5112 BFGS: 111 18:45:06 -243.916717 0.4558 BFGS: 112 18:45:07 -243.920564 0.2846 BFGS: 113 18:45:07 -243.924670 0.2001 BFGS: 114 18:45:08 -243.928346 0.2734 BFGS: 115 18:45:09 -243.932412 0.1197 BFGS: 116 18:45:10 -243.936013 0.3392 BFGS: 117 18:45:11 -243.940085 0.4013 BFGS: 118 18:45:12 -243.943993 0.5637 BFGS: 119 18:45:13 -243.948379 0.6522 BFGS: 120 18:45:14 -243.952885 0.7423 BFGS: 121 18:45:15 -243.957844 0.8019 BFGS: 122 18:45:16 -243.962886 0.8240 BFGS: 123 18:45:17 -243.968156 0.8400 BFGS: 124 18:45:19 -243.973167 0.7935 BFGS: 125 18:45:21 -243.978385 0.7788 BFGS: 126 18:45:22 -243.982821 0.6521 BFGS: 127 18:45:24 -243.989067 0.6449 BFGS: 128 18:45:25 -243.992358 0.4478 BFGS: 129 18:45:26 -243.996375 0.4083 BFGS: 130 18:45:27 -244.000155 0.2446 BFGS: 131 18:45:28 -244.002997 0.1522 BFGS: 132 18:45:29 -244.006081 0.0724 BFGS: 133 18:45:31 -244.008615 0.4320 BFGS: 134 18:45:32 -244.011010 0.0825 BFGS: 135 18:45:33 -244.015265 0.5478 BFGS: 136 18:45:35 -244.017886 0.4005 BFGS: 137 18:45:36 -244.022843 0.4394 BFGS: 138 18:45:36 -244.026587 0.3460 BFGS: 139 18:45:37 -244.032228 0.3030 BFGS: 140 18:45:38 -244.037518 0.2867 BFGS: 141 18:45:39 -244.045912 0.3365 BFGS: 142 18:45:40 -244.051145 0.4163 BFGS: 143 18:45:41 -244.056348 0.5364 BFGS: 144 18:45:42 -244.060977 0.5356 BFGS: 145 18:45:43 -244.065390 0.5321 BFGS: 146 18:45:44 -244.069552 0.4796 BFGS: 147 18:45:45 -244.073640 0.4242 BFGS: 148 18:45:45 -244.077500 0.3486 BFGS: 149 18:45:46 -244.081286 0.2810 BFGS: 150 18:45:48 -244.084875 0.2240 BFGS: 151 18:45:49 -244.088409 0.1732 BFGS: 152 18:45:50 -244.091722 0.1472 BFGS: 153 18:45:51 -244.094967 0.1062 BFGS: 154 18:45:52 -244.097958 0.1286 BFGS: 155 18:45:52 -244.100943 0.1360 BFGS: 156 18:45:53 -244.103576 0.1963 BFGS: 157 18:45:54 -244.106192 0.2250 BFGS: 158 18:45:56 -244.108487 0.2855 BFGS: 159 18:45:59 -244.110821 0.2890 BFGS: 160 18:46:00 -244.112846 0.3528 BFGS: 161 18:46:01 -244.114963 0.3255 BFGS: 162 18:46:02 -244.116898 0.3964 BFGS: 163 18:46:03 -244.118980 0.3205 BFGS: 164 18:46:05 -244.121120 0.4433 BFGS: 165 18:46:05 -244.123142 0.2582 BFGS: 166 18:46:06 -244.125680 0.4976 BFGS: 167 18:46:07 -244.128125 0.3233 BFGS: 168 18:46:08 -244.131213 0.4289 BFGS: 169 18:46:09 -244.134508 0.3857 BFGS: 170 18:46:11 -244.138349 0.4204 BFGS: 171 18:46:12 -244.142453 0.3791 BFGS: 172 18:46:13 -244.151039 0.3442 BFGS: 173 18:46:13 -244.153718 0.4140 BFGS: 174 18:46:14 -244.158615 0.3072 BFGS: 175 18:46:16 -244.166974 0.3359 BFGS: 176 18:46:17 -244.175954 0.3867 BFGS: 177 18:46:18 -244.181436 0.2336 BFGS: 178 18:46:20 -244.185951 0.2194 BFGS: 179 18:46:20 -244.189671 0.1216 BFGS: 180 18:46:22 -244.193022 0.0892 BFGS: 181 18:46:23 -244.196161 0.0937 BFGS: 182 18:46:24 -244.202689 0.1153 BFGS: 183 18:46:25 -244.204638 0.8224 BFGS: 184 18:46:26 -244.212402 0.4369 BFGS: 185 18:46:27 -244.217003 0.2148 BFGS: 186 18:46:29 -244.224861 0.3461 BFGS: 187 18:46:30 -244.230942 0.2003 BFGS: 188 18:46:30 -244.235824 0.1834 BFGS: 189 18:46:31 -244.240985 0.1496 BFGS: 190 18:46:32 -244.245947 0.2444 BFGS: 191 18:46:33 -244.250507 0.1214 BFGS: 192 18:46:33 -244.255654 0.2696 BFGS: 193 18:46:34 -244.260520 0.6108 BFGS: 194 18:46:35 -244.267656 0.5744 BFGS: 195 18:46:37 -244.274051 1.0760 BFGS: 196 18:46:39 -244.283042 0.8674 BFGS: 197 18:46:40 -244.287122 1.1953 BFGS: 198 18:46:41 -244.292509 0.9547 BFGS: 199 18:46:43 -244.295426 0.6519 BFGS: 200 18:46:44 -244.298211 0.7388 BFGS: 201 18:46:46 -244.300795 0.5499 BFGS: 202 18:46:47 -244.302817 0.6183 BFGS: 203 18:46:48 -244.305723 0.4949 BFGS: 204 18:46:49 -244.307791 0.6128 BFGS: 205 18:46:51 -244.308782 0.1567 BFGS: 206 18:46:52 -244.310370 0.3172 BFGS: 207 18:46:53 -244.312183 0.0709 BFGS: 208 18:46:54 -244.314494 0.0703 BFGS: 209 18:46:56 -244.317752 0.1468 BFGS: 210 18:46:57 -244.321298 0.2067 BFGS: 211 18:46:58 -244.324062 0.1051 BFGS: 212 18:46:58 -244.326986 0.4131 BFGS: 213 18:46:59 -244.329203 0.1494 BFGS: 214 18:47:00 -244.331858 0.3792 BFGS: 215 18:47:01 -244.334017 0.2277 BFGS: 216 18:47:02 -244.336438 0.3252 BFGS: 217 18:47:03 -244.338538 0.2184 BFGS: 218 18:47:05 -244.340872 0.2832 BFGS: 219 18:47:06 -244.342964 0.2044 BFGS: 220 18:47:07 -244.345140 0.2061 BFGS: 221 18:47:07 -244.347441 0.2192 BFGS: 222 18:47:10 -244.349418 0.0794 BFGS: 223 18:47:12 -244.351520 0.4501 BFGS: 224 18:47:14 -244.353305 0.3327 BFGS: 225 18:47:15 -244.355538 0.1857 BFGS: 226 18:47:16 -244.357167 0.3262 BFGS: 227 18:47:16 -244.358244 0.2409 BFGS: 228 18:47:18 -244.359558 0.1052 BFGS: 229 18:47:19 -244.360901 0.1742 BFGS: 230 18:47:19 -244.361926 0.0730 BFGS: 231 18:47:20 -244.363013 0.1209 BFGS: 232 18:47:23 -244.364302 0.0712 BFGS: 233 18:47:25 -244.365830 0.1430 BFGS: 234 18:47:26 -244.367675 0.2269 BFGS: 235 18:47:27 -244.369789 0.2891 BFGS: 236 18:47:28 -244.372731 0.3381 BFGS: 237 18:47:29 -244.376368 0.3306 BFGS: 238 18:47:30 -244.379859 0.3159 BFGS: 239 18:47:32 -244.383153 0.2863 BFGS: 240 18:47:33 -244.387096 0.2679 BFGS: 241 18:47:34 -244.390085 0.2437 BFGS: 242 18:47:34 -244.392876 0.2415 BFGS: 243 18:47:35 -244.395500 0.2307 BFGS: 244 18:47:37 -244.398002 0.2328 BFGS: 245 18:47:37 -244.400338 0.2333 BFGS: 246 18:47:38 -244.402667 0.2483 BFGS: 247 18:47:39 -244.404926 0.2376 BFGS: 248 18:47:40 -244.407185 0.2638 BFGS: 249 18:47:42 -244.409393 0.2489 BFGS: 250 18:47:44 -244.411631 0.2733 BFGS: 251 18:47:46 -244.412453 0.2591 BFGS: 252 18:47:47 -244.414671 0.2536 BFGS: 253 18:47:48 -244.415914 0.2570 BFGS: 254 18:47:49 -244.418120 0.2376 BFGS: 255 18:47:50 -244.420358 0.2333 BFGS: 256 18:47:51 -244.422652 0.2213 BFGS: 257 18:47:52 -244.424947 0.1722 BFGS: 258 18:47:53 -244.427295 0.2070 BFGS: 259 18:47:54 -244.429576 0.1217 BFGS: 260 18:47:55 -244.432009 0.1816 BFGS: 261 18:47:56 -244.434073 0.1416 BFGS: 262 18:47:57 -244.436269 0.2176 BFGS: 263 18:47:59 -244.438731 0.4306 BFGS: 264 18:48:00 -244.440618 0.2570 BFGS: 265 18:48:01 -244.442893 0.3633 BFGS: 266 18:48:02 -244.445821 0.1575 BFGS: 267 18:48:03 -244.447537 0.1290 BFGS: 268 18:48:04 -244.449117 0.2067 BFGS: 269 18:48:05 -244.450650 0.2790 BFGS: 270 18:48:06 -244.452188 0.3420 BFGS: 271 18:48:07 -244.453732 0.3914 BFGS: 272 18:48:08 -244.455295 0.4329 BFGS: 273 18:48:09 -244.456871 0.4663 BFGS: 274 18:48:10 -244.458465 0.4936 BFGS: 275 18:48:12 -244.460073 0.5152 BFGS: 276 18:48:13 -244.461696 0.5320 BFGS: 277 18:48:14 -244.463319 0.5424 BFGS: 278 18:48:15 -244.465025 0.5459 BFGS: 279 18:48:18 -244.466700 0.5653 BFGS: 280 18:48:20 -244.468418 0.5602 BFGS: 281 18:48:21 -244.470135 0.5611 BFGS: 282 18:48:23 -244.471835 0.5554 BFGS: 283 18:48:24 -244.473543 0.5489 BFGS: 284 18:48:25 -244.472058 0.5428 BFGS: 285 18:48:26 -244.477111 0.5744 BFGS: 286 18:48:27 -244.478806 0.5500 BFGS: 287 18:48:28 -244.480399 0.5392 BFGS: 288 18:48:30 -244.481969 0.5059 BFGS: 289 18:48:31 -244.483475 0.4661 BFGS: 290 18:48:33 -244.484893 0.4193 BFGS: 291 18:48:34 -244.486208 0.3542 BFGS: 292 18:48:34 -244.487387 0.2832 BFGS: 293 18:48:36 -244.488414 0.1624 BFGS: 294 18:48:37 -244.489163 0.0615 BFGS: 295 18:48:38 -244.489639 0.1043 BFGS: 296 18:48:40 -244.490368 0.0818 BFGS: 297 18:48:41 -244.490740 0.4108 BFGS: 298 18:48:42 -244.491027 0.2307 BFGS: 299 18:48:44 -244.491427 0.1032 BFGS: 300 18:48:44 -244.492158 0.0958 BFGS: 301 18:48:45 -244.493105 0.2360 BFGS: 302 18:48:45 -244.494270 0.3134 BFGS: 303 18:48:46 -244.495271 0.2385 BFGS: 304 18:48:47 -244.496537 0.1142 BFGS: 305 18:48:47 -244.497892 0.2407 BFGS: 306 18:48:48 -244.499362 0.3282 BFGS: 307 18:48:50 -244.500788 0.2568 BFGS: 308 18:48:50 -244.502120 0.1819 BFGS: 309 18:48:51 -244.503338 0.2540 BFGS: 310 18:48:53 -244.504349 0.2690 BFGS: 311 18:48:54 -244.505060 0.2850 BFGS: 312 18:48:56 -244.505672 0.2541 BFGS: 313 18:48:57 -244.506209 0.2004 BFGS: 314 18:48:58 -244.506695 0.1379 BFGS: 315 18:48:59 -244.507140 0.0825 BFGS: 316 18:48:59 -244.507529 0.0878 BFGS: 317 18:49:01 -244.507906 0.1139 BFGS: 318 18:49:02 -244.508247 0.1016 BFGS: 319 18:49:03 -244.508607 0.1570 BFGS: 320 18:49:04 -244.508991 0.0535 BFGS: 321 18:49:06 -244.509406 0.2831 BFGS: 322 18:49:07 -244.509888 0.2508 BFGS: 323 18:49:08 -244.510335 0.1711 BFGS: 324 18:49:09 -244.510840 0.1783 BFGS: 325 18:49:10 -244.511170 0.1318 BFGS: 326 18:49:12 -244.511563 0.0929 BFGS: 327 18:49:14 -244.511935 0.0475 BFGS: 328 18:49:15 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0.0496 BFGS: 9938 21:13:25 -244.889486 0.0641 BFGS: 9939 21:13:26 -244.889908 0.0495 BFGS: 9940 21:13:27 -244.889502 0.0642 BFGS: 9941 21:13:29 -244.889925 0.0496 BFGS: 9942 21:13:29 -244.889486 0.0641 BFGS: 9943 21:13:30 -244.889908 0.0495 BFGS: 9944 21:13:30 -244.889502 0.0642 BFGS: 9945 21:13:31 -244.889925 0.0496 BFGS: 9946 21:13:31 -244.889486 0.0641 BFGS: 9947 21:13:32 -244.889908 0.0495 BFGS: 9948 21:13:33 -244.889502 0.0642 BFGS: 9949 21:13:34 -244.889925 0.0496 BFGS: 9950 21:13:35 -244.889486 0.0641 BFGS: 9951 21:13:35 -244.889908 0.0495 BFGS: 9952 21:13:36 -244.889502 0.0642 BFGS: 9953 21:13:37 -244.889925 0.0496 BFGS: 9954 21:13:37 -244.889486 0.0641 BFGS: 9955 21:13:38 -244.889908 0.0495 BFGS: 9956 21:13:39 -244.889502 0.0642 BFGS: 9957 21:13:40 -244.889925 0.0496 BFGS: 9958 21:13:41 -244.889486 0.0641 BFGS: 9959 21:13:42 -244.889908 0.0495 BFGS: 9960 21:13:42 -244.889502 0.0642 BFGS: 9961 21:13:43 -244.889925 0.0496 BFGS: 9962 21:13:44 -244.889486 0.0641 BFGS: 9963 21:13:45 -244.889908 0.0495 BFGS: 9964 21:13:45 -244.889502 0.0642 BFGS: 9965 21:13:46 -244.889925 0.0496 BFGS: 9966 21:13:47 -244.889486 0.0641 BFGS: 9967 21:13:48 -244.889908 0.0495 BFGS: 9968 21:13:49 -244.889502 0.0642 BFGS: 9969 21:13:50 -244.889925 0.0496 BFGS: 9970 21:13:51 -244.889486 0.0641 BFGS: 9971 21:13:51 -244.889908 0.0495 BFGS: 9972 21:13:52 -244.889502 0.0642 BFGS: 9973 21:13:52 -244.889925 0.0496 BFGS: 9974 21:13:53 -244.889486 0.0641 BFGS: 9975 21:13:54 -244.889908 0.0495 BFGS: 9976 21:13:54 -244.889502 0.0642 BFGS: 9977 21:13:56 -244.889925 0.0496 BFGS: 9978 21:13:56 -244.889486 0.0641 BFGS: 9979 21:13:57 -244.889908 0.0495 BFGS: 9980 21:13:57 -244.889502 0.0642 BFGS: 9981 21:13:58 -244.889925 0.0496 BFGS: 9982 21:13:59 -244.889486 0.0641 BFGS: 9983 21:14:00 -244.889908 0.0495 BFGS: 9984 21:14:01 -244.889502 0.0642 BFGS: 9985 21:14:02 -244.889925 0.0496 BFGS: 9986 21:14:02 -244.889486 0.0641 BFGS: 9987 21:14:03 -244.889908 0.0495 BFGS: 9988 21:14:04 -244.889502 0.0642 BFGS: 9989 21:14:04 -244.889925 0.0496 BFGS: 9990 21:14:05 -244.889486 0.0641 BFGS: 9991 21:14:06 -244.889908 0.0495 BFGS: 9992 21:14:07 -244.889502 0.0642 BFGS: 9993 21:14:08 -244.889925 0.0496 BFGS: 9994 21:14:08 -244.889486 0.0641 BFGS: 9995 21:14:09 -244.889908 0.0495 BFGS: 9996 21:14:10 -244.889502 0.0642 BFGS: 9997 21:14:10 -244.889925 0.0496 BFGS: 9998 21:14:11 -244.889486 0.0641 BFGS: 9999 21:14:12 -244.889908 0.0495 BFGS: 10000 21:14:14 -244.889502 0.0642 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 0.054549338596056346 eV/Angstrom Maximum stress component: 0.0004465991259450904 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', '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', 'O', 'O', 'O', 'O'] basis = [[0.0764085 0.66934118 0.3621731 ] [0.9235915 0.33065882 0.6378269 ] [0.72692523 0.66892584 0.12864142] [0.27307477 0.33107416 0.87135858] [0.22731864 0.33085135 0.37129497] [0.77268136 0.66914865 0.62870503] [0.55543573 0.74652165 0.35975206] [0.44456427 0.25347835 0.64024794] [0.05602987 0.25335424 0.14040283] [0.94397013 0.74664576 0.85959717] [0.57610656 0.33056242 0.13787217] [0.42389344 0.66943758 0.86212783] [0.69381082 0.70575737 0.00109914] [0.30618918 0.29424263 0.99890086] [0.98504783 0.16846218 0.20735282] [0.01495217 0.83153782 0.79264718] [0.48460652 0.83174582 0.29287864] [0.51539348 0.16825418 0.70712136] [0.00813813 0.33671789 0.04267341] [0.99186187 0.66328211 0.95732659] [0.50735004 0.66317981 0.45741913] [0.49264996 0.33682019 0.54258087] [0.11013973 0.09658544 0.06222963] [0.88986027 0.90341456 0.93777037] [0.60949756 0.9030294 0.4379874 ] [0.39050244 0.0969706 0.5620126 ] [0.19410262 0.2940882 0.49890447] [0.80589738 0.7059118 0.50109553] [0.30581526 0.45565776 0.40735155] [0.69418474 0.54434224 0.59264845] [0.805498 0.54407835 0.09246263] [0.194502 0.45592165 0.90753737] [0.26274026 0.151893 0.29109694] [0.73725974 0.848107 0.70890306] [0.76223865 0.84782956 0.20882108] [0.23776135 0.15217044 0.79117892] [0.06216205 0.01118604 0.57864611] [0.93783795 0.98881396 0.42135389] [0.56223038 0.98878926 0.92129739] [0.43776962 0.01121074 0.07870261] [0.19960623 0.74049624 0.56344531] [0.80039377 0.25950376 0.43655469] [0.69956468 0.25942906 0.93651137] [0.30043532 0.74057094 0.06348863] [0.623988 0.18719349 0.98589416] [0.376012 0.81280651 0.01410584] [0.12406953 0.81274555 0.51409519] [0.87593047 0.18725445 0.48590481] [0.62999012 0.56102112 0.22636674] [0.37000988 0.43897888 0.77363326] [0.1304197 0.43878884 0.27367934] [0.8695803 0.56121116 0.72632066] [0.47690527 0.25431703 0.20737186] [0.52309473 0.74568297 0.79262814] [0.97728558 0.74567828 0.29273306] [0.02271442 0.25432172 0.70726694]] cellpar = Cell([[11.023371020453068, -0.01092789123911779, -0.6893762857780091], [-0.0003855877718466946, 5.51163803608936, -0.12543353127572102], [0.4701816884015219, -1.6503784831527575, 7.410562857226195]]) forces = [[ 2.52626773e-03 -1.94190586e-03 9.44314498e-04] [-2.52626773e-03 1.94190586e-03 -9.44314498e-04] [ 4.56699640e-02 1.70654556e-02 -7.60958892e-03] [-4.56699640e-02 -1.70654556e-02 7.60958892e-03] [-5.45493386e-02 2.03158304e-02 -2.12548580e-03] [ 5.45493386e-02 -2.03158304e-02 2.12548580e-03] [-4.85335127e-04 3.64865877e-05 4.96805805e-04] [ 4.85335127e-04 -3.64865877e-05 -4.96805805e-04] [ 5.79625078e-04 -3.17989234e-06 4.60084324e-04] [-5.79625078e-04 3.17989234e-06 -4.60084324e-04] [-8.58436686e-04 -1.50180380e-03 9.09560142e-04] [ 8.58436686e-04 1.50180380e-03 -9.09560142e-04] [-9.15176230e-04 8.75683442e-04 -2.15396570e-03] [ 9.15176230e-04 -8.75683442e-04 2.15396570e-03] [-7.89173951e-06 7.23718539e-06 -4.84019921e-06] [ 7.89173951e-06 -7.23718539e-06 4.84019921e-06] [-3.46644390e-05 -1.05587446e-05 -2.56494224e-05] [ 3.46644390e-05 1.05587446e-05 2.56494224e-05] [-1.80183877e-05 -1.11896684e-05 1.07524944e-05] [ 1.80183877e-05 1.11896684e-05 -1.07524944e-05] [ 2.71343726e-06 -3.61687256e-06 -4.26218062e-07] [-2.71343726e-06 3.61687256e-06 4.26218062e-07] [ 1.64316878e-06 1.03862411e-05 -1.46443495e-05] [-1.64316878e-06 -1.03862411e-05 1.46443495e-05] [-1.11505798e-05 1.87811862e-05 -7.21556689e-06] [ 1.11505798e-05 -1.87811862e-05 7.21556689e-06] [ 7.73708358e-04 1.04978902e-03 -2.65211484e-03] [-7.73708358e-04 -1.04978902e-03 2.65211484e-03] [-2.38417763e-03 -1.64460473e-03 -6.33186954e-04] [ 2.38417763e-03 1.64460473e-03 6.33186954e-04] [ 1.92371303e-03 -1.40414585e-03 -7.93059220e-04] [-1.92371303e-03 1.40414585e-03 7.93059220e-04] [-9.14463998e-04 2.27089593e-03 1.67444793e-03] [ 9.14463998e-04 -2.27089593e-03 -1.67444793e-03] [ 9.30699532e-04 1.89764408e-03 1.31803667e-03] [-9.30699532e-04 -1.89764408e-03 -1.31803667e-03] [-1.92454519e-05 -1.56183895e-05 -4.82752149e-05] [ 1.92454519e-05 1.56183895e-05 4.82752149e-05] [-6.48506776e-06 5.65044357e-06 4.02599183e-05] [ 6.48506776e-06 -5.65044357e-06 -4.02599183e-05] [ 3.90046569e-05 2.25645335e-05 -1.21467490e-05] [-3.90046569e-05 -2.25645335e-05 1.21467490e-05] [ 4.86912410e-05 -2.01032518e-05 -2.29745432e-05] [-4.86912410e-05 2.01032518e-05 2.29745432e-05] [ 6.42058060e-05 -1.10229549e-04 1.88988275e-04] [-6.42058060e-05 1.10229549e-04 -1.88988275e-04] [ 4.42408602e-04 8.23866071e-05 3.33177127e-04] [-4.42408602e-04 -8.23866071e-05 -3.33177127e-04] [-2.25958692e-02 -1.66205518e-02 1.74517179e-02] [ 2.25958692e-02 1.66205518e-02 -1.74517179e-02] [ 2.92884812e-02 -2.00899601e-02 1.70457765e-02] [-2.92884812e-02 2.00899601e-02 -1.70457765e-02] [ 2.71213903e-02 -4.59796107e-04 -1.48283949e-02] [-2.71213903e-02 4.59796107e-04 1.48283949e-02] [-2.65849912e-02 3.10774794e-05 -9.98602995e-03] [ 2.65849912e-02 -3.10774794e-05 9.98602995e-03]] stress = [ 1.97513305e-05 -8.71906228e-06 -5.31981424e-05 1.32663256e-07 4.46599126e-04 -1.46896956e-04] energy per atom = -4.32981589664056 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0