element(s): ['C', 'H', 'O'] AFLOW prototype label: AB2C_hR24_161_b_2b_b Parameter names: ['a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.5096154', '0.88993702', '0.89836743', '0.17880303', '0.014246693', '0.027952345', '0.31099809', '0.14509582', '0.74898663', '0.24108746', '0.95241279', '0.82496227', '0.99142029', '0.10876716'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'H', 'H', 'O'] representative atom coordinates = [[0.65044098 0.18500269 0.36380572] [0.98374707 0.85035066 0.16134875] [0.30491716 0.40640817 0.64749563] [0.46705059 0.65029628 0.64171657]] spacegroup = 161 cell = [[9.5096, 0, 0], [-4.7548, 8.2355551798285, 0], [0, 0, 8.463]] ========================================= Step Time Energy fmax BFGS: 0 16:11:46 -330.456606 13.614358 BFGS: 1 16:11:46 -335.604045 4.481561 BFGS: 2 16:11:46 -337.918114 1.882911 BFGS: 3 16:11:46 -339.070577 1.908443 BFGS: 4 16:11:46 -339.438938 1.032750 BFGS: 5 16:11:46 -339.692358 0.212838 BFGS: 6 16:11:46 -339.719495 0.171583 BFGS: 7 16:11:46 -339.731814 0.094705 BFGS: 8 16:11:46 -339.732255 0.087973 BFGS: 9 16:11:46 -339.732757 0.082047 BFGS: 10 16:11:47 -339.733977 0.085582 BFGS: 11 16:11:47 -339.736879 0.160001 BFGS: 12 16:11:47 -339.741851 0.221517 BFGS: 13 16:11:47 -339.747091 0.242666 BFGS: 14 16:11:47 -339.752597 0.240341 BFGS: 15 16:11:47 -339.758165 0.223917 BFGS: 16 16:11:47 -339.763612 0.199402 BFGS: 17 16:11:47 -339.768825 0.170847 BFGS: 18 16:11:47 -339.773764 0.140924 BFGS: 19 16:11:48 -339.778444 0.111318 BFGS: 20 16:11:48 -339.782911 0.093929 BFGS: 21 16:11:48 -339.787226 0.093733 BFGS: 22 16:11:48 -339.791453 0.093754 BFGS: 23 16:11:49 -339.795644 0.093953 BFGS: 24 16:11:49 -339.799844 0.094284 BFGS: 25 16:11:49 -339.804087 0.094708 BFGS: 26 16:11:49 -339.808396 0.095192 BFGS: 27 16:11:49 -339.812786 0.097632 BFGS: 28 16:11:49 -339.817267 0.109308 BFGS: 29 16:11:50 -339.821843 0.123728 BFGS: 30 16:11:50 -339.826514 0.136820 BFGS: 31 16:11:50 -339.831280 0.148711 BFGS: 32 16:11:50 -339.836137 0.159521 BFGS: 33 16:11:50 -339.841082 0.169358 BFGS: 34 16:11:51 -339.846111 0.178318 BFGS: 35 16:11:51 -339.851219 0.186489 BFGS: 36 16:11:51 -339.856402 0.193949 BFGS: 37 16:11:51 -339.861655 0.200768 BFGS: 38 16:11:51 -339.866973 0.207008 BFGS: 39 16:11:52 -339.872353 0.212724 BFGS: 40 16:11:52 -339.877790 0.217966 BFGS: 41 16:11:53 -339.883281 0.222776 BFGS: 42 16:11:53 -339.888822 0.227194 BFGS: 43 16:11:54 -339.894410 0.231254 BFGS: 44 16:11:54 -339.900043 0.234987 BFGS: 45 16:11:54 -339.905716 0.238419 BFGS: 46 16:11:55 -339.911428 0.241576 BFGS: 47 16:11:55 -339.917177 0.244478 BFGS: 48 16:11:56 -339.922959 0.247145 BFGS: 49 16:11:56 -339.928772 0.249594 BFGS: 50 16:11:57 -339.934616 0.251840 BFGS: 51 16:11:57 -339.940487 0.253897 BFGS: 52 16:11:58 -339.946384 0.255776 BFGS: 53 16:11:58 -339.952305 0.257490 BFGS: 54 16:11:59 -339.958249 0.259047 BFGS: 55 16:11:59 -339.964214 0.260457 BFGS: 56 16:11:59 -339.970198 0.261728 BFGS: 57 16:11:59 -339.976201 0.262866 BFGS: 58 16:12:00 -339.982220 0.263878 BFGS: 59 16:12:00 -339.988254 0.264770 BFGS: 60 16:12:00 -339.994302 0.265547 BFGS: 61 16:12:01 -340.000363 0.266214 BFGS: 62 16:12:01 -340.006435 0.266775 BFGS: 63 16:12:01 -340.012518 0.267235 BFGS: 64 16:12:02 -340.018609 0.267596 BFGS: 65 16:12:02 -340.024708 0.267862 BFGS: 66 16:12:02 -340.030813 0.268037 BFGS: 67 16:12:03 -340.036923 0.268122 BFGS: 68 16:12:03 -340.043038 0.268120 BFGS: 69 16:12:03 -340.049155 0.268033 BFGS: 70 16:12:03 -340.055274 0.267864 BFGS: 71 16:12:03 -340.061394 0.267614 BFGS: 72 16:12:03 -340.067513 0.267285 BFGS: 73 16:12:04 -340.073629 0.266878 BFGS: 74 16:12:04 -340.079743 0.266395 BFGS: 75 16:12:04 -340.085853 0.265837 BFGS: 76 16:12:04 -340.091956 0.265206 BFGS: 77 16:12:05 -340.098054 0.264502 BFGS: 78 16:12:05 -340.104143 0.263726 BFGS: 79 16:12:05 -340.110223 0.262879 BFGS: 80 16:12:06 -340.116292 0.261961 BFGS: 81 16:12:06 -340.122350 0.260974 BFGS: 82 16:12:06 -340.128395 0.259918 BFGS: 83 16:12:07 -340.134426 0.258794 BFGS: 84 16:12:07 -340.140441 0.257601 BFGS: 85 16:12:08 -340.146439 0.256341 BFGS: 86 16:12:08 -340.152420 0.255012 BFGS: 87 16:12:08 -340.158380 0.253617 BFGS: 88 16:12:09 -340.164320 0.252154 BFGS: 89 16:12:10 -340.170238 0.250624 BFGS: 90 16:12:11 -340.176132 0.249027 BFGS: 91 16:12:11 -340.182001 0.247362 BFGS: 92 16:12:12 -340.187844 0.245630 BFGS: 93 16:12:13 -340.193659 0.243831 BFGS: 94 16:12:14 -340.199444 0.241963 BFGS: 95 16:12:14 -340.205198 0.240028 BFGS: 96 16:12:14 -340.210920 0.238024 BFGS: 97 16:12:14 -340.216607 0.235952 BFGS: 98 16:12:15 -340.222259 0.233810 BFGS: 99 16:12:15 -340.227874 0.231598 BFGS: 100 16:12:15 -340.233449 0.229315 BFGS: 101 16:12:16 -340.238984 0.226961 BFGS: 102 16:12:16 -340.244477 0.224536 BFGS: 103 16:12:16 -340.249925 0.222037 BFGS: 104 16:12:17 -340.255327 0.219465 BFGS: 105 16:12:17 -340.260680 0.216818 BFGS: 106 16:12:18 -340.265984 0.214095 BFGS: 107 16:12:18 -340.271236 0.211295 BFGS: 108 16:12:18 -340.276434 0.208416 BFGS: 109 16:12:19 -340.281576 0.205458 BFGS: 110 16:12:19 -340.286660 0.202419 BFGS: 111 16:12:19 -340.291683 0.199297 BFGS: 112 16:12:19 -340.296643 0.196090 BFGS: 113 16:12:19 -340.301538 0.192796 BFGS: 114 16:12:20 -340.306366 0.189414 BFGS: 115 16:12:21 -340.311123 0.185941 BFGS: 116 16:12:22 -340.315807 0.182374 BFGS: 117 16:12:22 -340.320416 0.178710 BFGS: 118 16:12:23 -340.324946 0.174948 BFGS: 119 16:12:23 -340.329395 0.171082 BFGS: 120 16:12:23 -340.333759 0.167111 BFGS: 121 16:12:24 -340.338035 0.163029 BFGS: 122 16:12:24 -340.342220 0.158832 BFGS: 123 16:12:25 -340.346311 0.154515 BFGS: 124 16:12:25 -340.350302 0.150072 BFGS: 125 16:12:26 -340.354191 0.145498 BFGS: 126 16:12:26 -340.357974 0.140784 BFGS: 127 16:12:26 -340.361645 0.135923 BFGS: 128 16:12:26 -340.365200 0.130905 BFGS: 129 16:12:27 -340.368634 0.125719 BFGS: 130 16:12:27 -340.371942 0.120352 BFGS: 131 16:12:27 -340.375117 0.114789 BFGS: 132 16:12:27 -340.378154 0.109011 BFGS: 133 16:12:27 -340.381056 0.103635 BFGS: 134 16:12:28 -340.383793 0.097673 BFGS: 135 16:12:28 -340.386394 0.091498 BFGS: 136 16:12:28 -340.388846 0.085285 BFGS: 137 16:12:28 -340.391135 0.078928 BFGS: 138 16:12:29 -340.393250 0.072330 BFGS: 139 16:12:29 -340.395179 0.065394 BFGS: 140 16:12:29 -340.396909 0.058009 BFGS: 141 16:12:30 -340.398424 0.050008 BFGS: 142 16:12:30 -340.399709 0.041093 BFGS: 143 16:12:31 -340.400745 0.030573 BFGS: 144 16:12:32 -340.401471 0.019680 BFGS: 145 16:12:32 -340.401882 0.016400 BFGS: 146 16:12:33 -340.402871 0.015729 BFGS: 147 16:12:33 -340.403399 0.015888 BFGS: 148 16:12:33 -340.403753 0.015636 BFGS: 149 16:12:34 -340.403960 0.015073 BFGS: 150 16:12:34 -340.404020 0.015529 BFGS: 151 16:12:35 -340.404032 0.015834 BFGS: 152 16:12:35 -340.404104 0.017522 BFGS: 153 16:12:36 -340.404200 0.019207 BFGS: 154 16:12:36 -340.404410 0.026610 BFGS: 155 16:12:36 -340.404682 0.041755 BFGS: 156 16:12:37 -340.404985 0.050255 BFGS: 157 16:12:37 -340.405345 0.052120 BFGS: 158 16:12:37 -340.405738 0.049598 BFGS: 159 16:12:38 -340.406382 0.045151 BFGS: 160 16:12:38 -340.407182 0.040350 BFGS: 161 16:12:39 -340.408114 0.035798 BFGS: 162 16:12:39 -340.409153 0.032589 BFGS: 163 16:12:40 -340.410348 0.032693 BFGS: 164 16:12:40 -340.411657 0.033143 BFGS: 165 16:12:40 -340.413005 0.032962 BFGS: 166 16:12:41 -340.414351 0.032007 BFGS: 167 16:12:41 -340.415670 0.030399 BFGS: 168 16:12:41 -340.416934 0.028256 BFGS: 169 16:12:42 -340.418120 0.025673 BFGS: 170 16:12:42 -340.419207 0.022727 BFGS: 171 16:12:43 -340.420179 0.019488 BFGS: 172 16:12:43 -340.421027 0.016021 BFGS: 173 16:12:43 -340.421743 0.012401 BFGS: 174 16:12:44 -340.422398 0.009013 BFGS: 175 16:12:44 -340.422875 0.008277 BFGS: 176 16:12:44 -340.423198 0.007400 BFGS: 177 16:12:44 -340.423414 0.006469 BFGS: 178 16:12:44 -340.423560 0.005527 BFGS: 179 16:12:45 -340.423664 0.004936 BFGS: 180 16:12:45 -340.423739 0.003794 BFGS: 181 16:12:45 -340.423782 0.003470 BFGS: 182 16:12:46 -340.423806 0.003928 BFGS: 183 16:12:46 -340.423872 0.004183 BFGS: 184 16:12:46 -340.423953 0.004977 BFGS: 185 16:12:47 -340.424145 0.005065 BFGS: 186 16:12:47 -340.424257 0.005822 BFGS: 187 16:12:47 -340.424395 0.005844 BFGS: 188 16:12:48 -340.424477 0.006003 BFGS: 189 16:12:48 -340.424537 0.008183 BFGS: 190 16:12:49 -340.424589 0.004149 BFGS: 191 16:12:49 -340.424613 0.002910 BFGS: 192 16:12:49 -340.424627 0.003599 BFGS: 193 16:12:50 -340.424665 0.006994 BFGS: 194 16:12:50 -340.424768 0.015791 BFGS: 195 16:12:50 -340.424969 0.025444 BFGS: 196 16:12:51 -340.425317 0.033550 BFGS: 197 16:12:51 -340.425893 0.027276 BFGS: 198 16:12:52 -340.426346 0.011412 BFGS: 199 16:12:52 -340.426465 0.004399 BFGS: 200 16:12:52 -340.426488 0.002129 BFGS: 201 16:12:52 -340.426492 0.001411 BFGS: 202 16:12:52 -340.426493 0.001188 BFGS: 203 16:12:53 -340.426494 0.001277 BFGS: 204 16:12:53 -340.426497 0.001714 BFGS: 205 16:12:53 -340.426499 0.001938 BFGS: 206 16:12:54 -340.426505 0.003551 BFGS: 207 16:12:55 -340.426517 0.005307 BFGS: 208 16:12:55 -340.426539 0.006761 BFGS: 209 16:12:55 -340.426564 0.005865 BFGS: 210 16:12:56 -340.426579 0.002626 BFGS: 211 16:12:56 -340.426582 0.000409 BFGS: 212 16:12:56 -340.426582 0.000036 BFGS: 213 16:12:56 -340.426582 0.000022 BFGS: 214 16:12:56 -340.426582 0.000010 BFGS: 215 16:12:57 -340.426582 0.000002 BFGS: 216 16:12:57 -340.426582 0.000000 BFGS: 217 16:12:57 -340.426582 0.000000 BFGS: 218 16:12:57 -340.426582 0.000000 BFGS: 219 16:12:57 -340.426582 0.000000 Minimization converged after 219 steps. Maximum force component: 3.227894911970303e-09 eV/Angstrom Maximum stress component: 1.2398443500990154e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', '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', 'H', 'H', 'H', 'H', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O'] basis = [[0.63581346 0.16612054 0.36120224] [0.83387946 0.46969292 0.36120224] [0.53030708 0.36418654 0.36120224] [0.83387946 0.36418654 0.86120224] [0.53030708 0.16612054 0.86120224] [0.63581346 0.46969292 0.86120224] [0.30248013 0.49945388 0.69453557] [0.50054612 0.80302625 0.69453557] [0.19697375 0.69751987 0.69453557] [0.50054612 0.69751987 0.19453557] [0.19697375 0.49945388 0.19453557] [0.30248013 0.80302625 0.19453557] [0.9691468 0.83278721 0.0278689 ] [0.16721279 0.13635959 0.0278689 ] [0.86364041 0.0308532 0.0278689 ] [0.16721279 0.0308532 0.5278689 ] [0.86364041 0.83278721 0.5278689 ] [0.9691468 0.13635959 0.5278689 ] [0.96879892 0.83366015 0.17347366] [0.16633985 0.13513876 0.17347366] [0.86486124 0.03120108 0.17347366] [0.16633985 0.03120108 0.67347366] [0.86486124 0.83366015 0.67347366] [0.96879892 0.13513876 0.67347366] [0.63546558 0.16699349 0.50680699] [0.83300651 0.4684721 0.50680699] [0.5315279 0.36453442 0.50680699] [0.83300651 0.36453442 0.00680699] [0.5315279 0.16699349 0.00680699] [0.63546558 0.4684721 0.00680699] [0.30213225 0.50032682 0.84014032] [0.49967318 0.80180543 0.84014032] [0.19819457 0.69786775 0.84014032] [0.49967318 0.69786775 0.34014032] [0.19819457 0.50032682 0.34014032] [0.30213225 0.80180543 0.34014032] [0.27998787 0.37477592 0.65214677] [0.62522408 0.90521195 0.65214677] [0.09478805 0.72001213 0.65214677] [0.62522408 0.72001213 0.15214677] [0.09478805 0.37477592 0.15214677] [0.27998787 0.90521195 0.15214677] [0.94665454 0.70810925 0.9854801 ] [0.29189075 0.23854529 0.9854801 ] [0.76145471 0.05334546 0.9854801 ] [0.29189075 0.05334546 0.4854801 ] [0.76145471 0.70810925 0.4854801 ] [0.94665454 0.23854529 0.4854801 ] [0.6133212 0.04144258 0.31881343] [0.95855742 0.57187862 0.31881343] [0.42812138 0.3866788 0.31881343] [0.95855742 0.3866788 0.81881343] [0.42812138 0.04144258 0.81881343] [0.6133212 0.57187862 0.81881343] [0.46440891 0.63699576 0.62754401] [0.36300424 0.82741316 0.62754401] [0.17258684 0.53559109 0.62754401] [0.36300424 0.53559109 0.12754401] [0.17258684 0.63699576 0.12754401] [0.46440891 0.82741316 0.12754401] [0.13107558 0.97032909 0.96087734] [0.02967091 0.16074649 0.96087734] [0.83925351 0.86892442 0.96087734] [0.02967091 0.86892442 0.46087734] [0.83925351 0.97032909 0.46087734] [0.13107558 0.16074649 0.46087734] [0.79774225 0.30366242 0.29421068] [0.69633758 0.49407982 0.29421068] [0.50592018 0.20225775 0.29421068] [0.69633758 0.20225775 0.79421068] [0.50592018 0.30366242 0.79421068] [0.79774225 0.49407982 0.79421068]] cellpar = Cell([[9.088200783050144, 2.1115897783707456e-17, -9.457759466299081e-17], [-4.544100391525072, 7.870612752815045, -1.1008735389155345e-16], [-8.602437656845528e-17, 1.5345932744001466e-15, 7.5382498245571155]]) forces = [[ 3.06877154e-11 3.22789491e-09 -1.82926483e-09] [-2.81078285e-09 -1.58737111e-09 -1.82926483e-09] [ 2.78009514e-09 -1.64052380e-09 -1.82926483e-09] [-2.78009514e-09 -1.64052380e-09 -1.82926483e-09] [-3.06877154e-11 3.22789491e-09 -1.82926483e-09] [ 2.81078285e-09 -1.58737111e-09 -1.82926483e-09] [ 3.06877154e-11 3.22789491e-09 -1.82926483e-09] [-2.81078285e-09 -1.58737111e-09 -1.82926483e-09] [ 2.78009514e-09 -1.64052380e-09 -1.82926483e-09] [-2.78009514e-09 -1.64052380e-09 -1.82926483e-09] [-3.06877154e-11 3.22789491e-09 -1.82926483e-09] [ 2.81078285e-09 -1.58737111e-09 -1.82926483e-09] [ 3.06877154e-11 3.22789491e-09 -1.82926483e-09] [-2.81078285e-09 -1.58737111e-09 -1.82926483e-09] [ 2.78009514e-09 -1.64052380e-09 -1.82926483e-09] [-2.78009514e-09 -1.64052380e-09 -1.82926483e-09] [-3.06877154e-11 3.22789491e-09 -1.82926483e-09] [ 2.81078285e-09 -1.58737111e-09 -1.82926483e-09] [-5.81808086e-10 4.99206637e-10 -3.58286961e-10] [-1.41421586e-10 -7.53463901e-10 -3.58286961e-10] [ 7.23229672e-10 2.54257264e-10 -3.58286961e-10] [-7.23229672e-10 2.54257264e-10 -3.58286961e-10] [ 5.81808086e-10 4.99206637e-10 -3.58286961e-10] [ 1.41421586e-10 -7.53463901e-10 -3.58286961e-10] [-5.81808086e-10 4.99206637e-10 -3.58286961e-10] [-1.41421586e-10 -7.53463901e-10 -3.58286961e-10] [ 7.23229672e-10 2.54257264e-10 -3.58286961e-10] [-7.23229672e-10 2.54257264e-10 -3.58286961e-10] [ 5.81808086e-10 4.99206637e-10 -3.58286961e-10] [ 1.41421586e-10 -7.53463901e-10 -3.58286961e-10] [-5.81808086e-10 4.99206637e-10 -3.58286961e-10] [-1.41421586e-10 -7.53463901e-10 -3.58286961e-10] [ 7.23229672e-10 2.54257264e-10 -3.58286961e-10] [-7.23229672e-10 2.54257264e-10 -3.58286961e-10] [ 5.81808086e-10 4.99206637e-10 -3.58286961e-10] [ 1.41421586e-10 -7.53463901e-10 -3.58286961e-10] [-6.33375786e-10 -5.50745922e-10 1.33532338e-10] [ 7.93647853e-10 -2.73146560e-10 1.33532338e-10] [-1.60272067e-10 8.23892482e-10 1.33532338e-10] [ 1.60272067e-10 8.23892482e-10 1.33532338e-10] [ 6.33375786e-10 -5.50745922e-10 1.33532338e-10] [-7.93647853e-10 -2.73146560e-10 1.33532338e-10] [-6.33375786e-10 -5.50745922e-10 1.33532338e-10] [ 7.93647853e-10 -2.73146560e-10 1.33532338e-10] [-1.60272067e-10 8.23892482e-10 1.33532338e-10] [ 1.60272067e-10 8.23892482e-10 1.33532338e-10] [ 6.33375786e-10 -5.50745922e-10 1.33532338e-10] [-7.93647853e-10 -2.73146560e-10 1.33532338e-10] [-6.33375786e-10 -5.50745922e-10 1.33532338e-10] [ 7.93647853e-10 -2.73146560e-10 1.33532338e-10] [-1.60272067e-10 8.23892482e-10 1.33532338e-10] [ 1.60272067e-10 8.23892482e-10 1.33532338e-10] [ 6.33375786e-10 -5.50745922e-10 1.33532338e-10] [-7.93647853e-10 -2.73146560e-10 1.33532338e-10] [-7.16649823e-10 9.09452153e-10 2.05401883e-09] [-4.29283756e-10 -1.07536303e-09 2.05401883e-09] [ 1.14593358e-09 1.65910876e-10 2.05401883e-09] [-1.14593358e-09 1.65910876e-10 2.05401883e-09] [ 7.16649823e-10 9.09452153e-10 2.05401883e-09] [ 4.29283756e-10 -1.07536303e-09 2.05401883e-09] [-7.16649823e-10 9.09452153e-10 2.05401883e-09] [-4.29283756e-10 -1.07536303e-09 2.05401883e-09] [ 1.14593358e-09 1.65910876e-10 2.05401883e-09] [-1.14593358e-09 1.65910876e-10 2.05401883e-09] [ 7.16649823e-10 9.09452153e-10 2.05401883e-09] [ 4.29283756e-10 -1.07536303e-09 2.05401883e-09] [-7.16649823e-10 9.09452153e-10 2.05401883e-09] [-4.29283756e-10 -1.07536303e-09 2.05401883e-09] [ 1.14593358e-09 1.65910876e-10 2.05401883e-09] [-1.14593358e-09 1.65910876e-10 2.05401883e-09] [ 7.16649823e-10 9.09452153e-10 2.05401883e-09] [ 4.29283756e-10 -1.07536303e-09 2.05401883e-09]] stress = [ 1.23984435e-10 1.23984435e-10 6.04604873e-11 -1.11509500e-26 6.50588090e-27 2.26966534e-26] energy per atom = -4.674317572008481 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0