element(s): ['O', 'Si'] AFLOW prototype label: A2B_tP36_92_3b_ab Parameter names: ['a', 'c/a', 'x1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.8049', '0.98682292', '0.29165881', '0.47111002', '0.9864849', '0.27185857', '0.23816979', '0.92545676', '0.14980005', '0.29589841', '0.17607592', '0.12307408', '0.3716088', '0.028223423', '0.14453316'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0.47111002 0.9864849 0.27185857] [0.23816979 0.92545676 0.14980005] [0.29589841 0.17607592 0.12307408] [0.29165881 0.29165881 0. ] [0.3716088 0.02822342 0.14453316]] spacegroup = 92 cell = [[9.8049, 0, 0], [0, 9.8049, 0], [0, 0, 9.6757]] ========================================= Step Time Energy fmax BFGS: 0 15:42:13 -229.512219 0.9515 BFGS: 1 15:42:13 -229.710698 0.8433 BFGS: 2 15:42:13 -229.922037 0.7150 BFGS: 3 15:42:14 -230.000049 0.6471 BFGS: 4 15:42:14 -230.062814 0.4932 BFGS: 5 15:42:15 -230.139046 0.4795 BFGS: 6 15:42:16 -230.233453 0.7576 BFGS: 7 15:42:17 -230.325293 0.6078 BFGS: 8 15:42:18 -230.410839 0.7737 BFGS: 9 15:42:19 -230.495596 0.5648 BFGS: 10 15:42:19 -230.573084 0.6499 BFGS: 11 15:42:20 -230.647392 0.4977 BFGS: 12 15:42:21 -230.712648 0.5088 BFGS: 13 15:42:22 -230.775758 0.3922 BFGS: 14 15:42:23 -230.836810 0.3707 BFGS: 15 15:42:24 -230.889199 0.3516 BFGS: 16 15:42:25 -230.935037 0.3367 BFGS: 17 15:42:27 -230.976663 0.3250 BFGS: 18 15:42:29 -231.014070 0.3135 BFGS: 19 15:42:30 -231.048153 0.3010 BFGS: 20 15:42:32 -231.078918 0.2872 BFGS: 21 15:42:33 -231.108097 0.2953 BFGS: 22 15:42:36 -231.136229 0.2805 BFGS: 23 15:42:38 -231.161602 0.2647 BFGS: 24 15:42:40 -231.185910 0.2459 BFGS: 25 15:42:41 -231.210109 0.2990 BFGS: 26 15:42:42 -231.232487 0.7247 BFGS: 27 15:42:43 -231.261069 0.7953 BFGS: 28 15:42:43 -231.287460 0.2046 BFGS: 29 15:42:44 -231.303528 0.4605 BFGS: 30 15:42:44 -231.319283 0.6872 BFGS: 31 15:42:45 -231.350527 0.2750 BFGS: 32 15:42:46 -231.370781 0.2934 BFGS: 33 15:42:46 -231.383678 0.3398 BFGS: 34 15:42:47 -231.387624 0.1047 BFGS: 35 15:42:48 -231.390918 0.0761 BFGS: 36 15:42:49 -231.393341 0.1547 BFGS: 37 15:42:49 -231.395097 0.1510 BFGS: 38 15:42:50 -231.396925 0.0878 BFGS: 39 15:42:51 -231.398737 0.0909 BFGS: 40 15:42:52 -231.401136 0.1737 BFGS: 41 15:42:53 -231.405045 0.2202 BFGS: 42 15:42:53 -231.410951 0.1910 BFGS: 43 15:42:54 -231.419064 0.1664 BFGS: 44 15:42:55 -231.431784 0.2570 BFGS: 45 15:42:56 -231.447605 0.4642 BFGS: 46 15:42:56 -231.464447 0.6643 BFGS: 47 15:42:57 -231.482130 0.8642 BFGS: 48 15:42:57 -231.500556 1.0574 BFGS: 49 15:42:58 -231.519462 1.2229 BFGS: 50 15:42:59 -231.538490 1.3328 BFGS: 51 15:43:00 -231.557894 1.3675 BFGS: 52 15:43:00 -231.578462 1.3504 BFGS: 53 15:43:01 -231.626995 0.9869 BFGS: 54 15:43:02 -231.662739 0.7727 BFGS: 55 15:43:02 -231.687710 1.2413 BFGS: 56 15:43:03 -231.713549 1.8625 BFGS: 57 15:43:04 -231.749986 2.2754 BFGS: 58 15:43:05 -231.790778 1.4009 BFGS: 59 15:43:05 -231.827391 1.0828 BFGS: 60 15:43:06 -231.871536 1.1343 BFGS: 61 15:43:06 -231.919101 0.8171 BFGS: 62 15:43:07 -231.965694 0.8877 BFGS: 63 15:43:08 -232.017449 0.7864 BFGS: 64 15:43:08 -232.066638 0.7742 BFGS: 65 15:43:09 -232.121694 0.8723 BFGS: 66 15:43:10 -232.167188 0.7073 BFGS: 67 15:43:10 -232.221386 0.7572 BFGS: 68 15:43:11 -232.269495 0.6816 BFGS: 69 15:43:11 -232.320617 0.6791 BFGS: 70 15:43:13 -232.368389 0.6274 BFGS: 71 15:43:14 -232.415629 0.6144 BFGS: 72 15:43:14 -232.460789 0.5812 BFGS: 73 15:43:15 -232.501708 0.5405 BFGS: 74 15:43:16 -232.540957 0.5555 BFGS: 75 15:43:16 -232.572402 0.4350 BFGS: 76 15:43:17 -232.607476 0.5544 BFGS: 77 15:43:18 -232.639429 0.4987 BFGS: 78 15:43:18 -232.661541 0.3699 BFGS: 79 15:43:19 -232.683372 0.5239 BFGS: 80 15:43:19 -232.693451 0.3007 BFGS: 81 15:43:20 -232.706909 0.2566 BFGS: 82 15:43:21 -232.712294 0.2258 BFGS: 83 15:43:21 -232.715645 0.2040 BFGS: 84 15:43:22 -232.727366 0.3580 BFGS: 85 15:43:22 -232.742981 0.5727 BFGS: 86 15:43:23 -232.760351 0.7307 BFGS: 87 15:43:23 -232.778286 0.8334 BFGS: 88 15:43:24 -232.795497 0.9028 BFGS: 89 15:43:24 -232.811618 0.9327 BFGS: 90 15:43:25 -232.826474 0.9463 BFGS: 91 15:43:25 -232.840344 0.9332 BFGS: 92 15:43:25 -232.853298 0.9208 BFGS: 93 15:43:25 -232.865735 0.8810 BFGS: 94 15:43:26 -232.877509 0.8656 BFGS: 95 15:43:26 -232.889235 0.7924 BFGS: 96 15:43:27 -232.900075 0.8151 BFGS: 97 15:43:28 -232.911603 0.6679 BFGS: 98 15:43:28 -232.921551 0.7479 BFGS: 99 15:43:28 -232.932370 0.6431 BFGS: 100 15:43:29 -232.942295 0.6566 BFGS: 101 15:43:30 -232.952507 0.6037 BFGS: 102 15:43:30 -232.962253 0.5983 BFGS: 103 15:43:30 -232.972071 0.5615 BFGS: 104 15:43:31 -232.981466 0.5615 BFGS: 105 15:43:31 -232.990869 0.5334 BFGS: 106 15:43:32 -232.999750 0.5511 BFGS: 107 15:43:32 -233.008683 0.5251 BFGS: 108 15:43:33 -233.016832 0.5746 BFGS: 109 15:43:33 -233.025308 0.5320 BFGS: 110 15:43:33 -233.032384 0.6337 BFGS: 111 15:43:34 -233.040330 0.5689 BFGS: 112 15:43:35 -233.047636 0.6769 BFGS: 113 15:43:35 -233.053325 0.8539 BFGS: 114 15:43:36 -233.060292 0.6852 BFGS: 115 15:43:36 -233.066268 0.7112 BFGS: 116 15:43:36 -233.072419 0.6849 BFGS: 117 15:43:37 -233.078462 0.7022 BFGS: 118 15:43:37 -233.084810 0.6936 BFGS: 119 15:43:38 -233.092490 0.6956 BFGS: 120 15:43:38 -233.100818 0.6842 BFGS: 121 15:43:39 -233.111323 0.5882 BFGS: 122 15:43:40 -233.121195 0.8091 BFGS: 123 15:43:41 -233.131905 0.5742 BFGS: 124 15:43:42 -233.140499 0.6135 BFGS: 125 15:43:43 -233.149043 0.5506 BFGS: 126 15:43:44 -233.157039 0.5397 BFGS: 127 15:43:44 -233.164578 0.4922 BFGS: 128 15:43:45 -233.171318 0.4682 BFGS: 129 15:43:45 -233.177326 0.4103 BFGS: 130 15:43:46 -233.182254 0.3304 BFGS: 131 15:43:46 -233.185756 0.1891 BFGS: 132 15:43:47 -233.186849 0.1001 BFGS: 133 15:43:48 -233.187283 0.0998 BFGS: 134 15:43:48 -233.187774 0.0420 BFGS: 135 15:43:48 -233.188029 0.0572 BFGS: 136 15:43:49 -233.188397 0.0632 BFGS: 137 15:43:49 -233.188997 0.0636 BFGS: 138 15:43:50 -233.190314 0.1349 BFGS: 139 15:43:51 -233.192419 0.1913 BFGS: 140 15:43:51 -233.195420 0.2030 BFGS: 141 15:43:52 -233.198551 0.1840 BFGS: 142 15:43:52 -233.202027 0.1343 BFGS: 143 15:43:52 -233.205831 0.1118 BFGS: 144 15:43:53 -233.209776 0.1734 BFGS: 145 15:43:53 -233.213355 0.2472 BFGS: 146 15:43:53 -233.216604 0.2992 BFGS: 147 15:43:54 -233.219534 0.3527 BFGS: 148 15:43:55 -233.222241 0.3786 BFGS: 149 15:43:56 -233.224711 0.4086 BFGS: 150 15:43:56 -233.227024 0.4008 BFGS: 151 15:43:56 -233.229165 0.4086 BFGS: 152 15:43:56 -233.231229 0.3583 BFGS: 153 15:43:56 -233.233152 0.3547 BFGS: 154 15:43:56 -233.235577 0.2478 BFGS: 155 15:43:56 -233.237473 0.1620 BFGS: 156 15:43:56 -233.239107 0.1274 BFGS: 157 15:43:57 -233.240618 0.0654 BFGS: 158 15:43:57 -233.241671 0.1108 BFGS: 159 15:43:57 -233.242581 0.2485 BFGS: 160 15:43:58 -233.242986 0.2289 BFGS: 161 15:43:58 -233.243300 0.0686 BFGS: 162 15:43:59 -233.243547 0.0693 BFGS: 163 15:43:59 -233.243607 0.0705 BFGS: 164 15:43:59 -233.243649 0.0777 BFGS: 165 15:44:00 -233.243722 0.1307 BFGS: 166 15:44:01 -233.243847 0.1863 BFGS: 167 15:44:01 -233.244101 0.2374 BFGS: 168 15:44:02 -233.244636 0.2852 BFGS: 169 15:44:02 -233.245663 0.3221 BFGS: 170 15:44:03 -233.247294 0.3282 BFGS: 171 15:44:03 -233.249178 0.2710 BFGS: 172 15:44:04 -233.250544 0.1501 BFGS: 173 15:44:04 -233.251092 0.0478 BFGS: 174 15:44:05 -233.251152 0.0257 BFGS: 175 15:44:05 -233.251122 0.0132 BFGS: 176 15:44:06 -233.251109 0.0036 BFGS: 177 15:44:06 -233.251110 0.0026 BFGS: 178 15:44:07 -233.251112 0.0027 BFGS: 179 15:44:08 -233.251114 0.0028 BFGS: 180 15:44:08 -233.251115 0.0028 BFGS: 181 15:44:09 -233.251118 0.0029 BFGS: 182 15:44:09 -233.251120 0.0032 BFGS: 183 15:44:10 -233.251124 0.0043 BFGS: 184 15:44:10 -233.251131 0.0052 BFGS: 185 15:44:11 -233.251145 0.0060 BFGS: 186 15:44:12 -233.251162 0.0054 BFGS: 187 15:44:12 -233.251175 0.0030 BFGS: 188 15:44:13 -233.251175 0.0006 BFGS: 189 15:44:13 -233.251171 0.0001 BFGS: 190 15:44:14 -233.251170 0.0001 BFGS: 191 15:44:14 -233.251169 0.0000 BFGS: 192 15:44:15 -233.251169 0.0000 BFGS: 193 15:44:15 -233.251169 0.0000 BFGS: 194 15:44:16 -233.251169 0.0000 BFGS: 195 15:44:16 -233.251169 0.0000 BFGS: 196 15:44:17 -233.251169 0.0000 BFGS: 197 15:44:17 -233.251169 0.0000 BFGS: 198 15:44:18 -233.251169 0.0000 Minimization converged after 198 steps. Maximum force component: 6.254364181665751e-09 eV/Angstrom Maximum stress component: 5.615318688896756e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.4724832 0.88980509 0.09848157] [0.5275168 0.11019491 0.59848157] [0.61019491 0.9724832 0.34848157] [0.38980509 0.0275168 0.84848157] [0.0275168 0.38980509 0.15151843] [0.9724832 0.61019491 0.65151843] [0.88980509 0.4724832 0.90151843] [0.11019491 0.5275168 0.40151843] [0.19103468 0.93698345 0.10411638] [0.80896532 0.06301655 0.60411638] [0.56301655 0.69103468 0.35411638] [0.43698345 0.30896532 0.85411638] [0.30896532 0.43698345 0.14588362] [0.69103468 0.56301655 0.64588362] [0.93698345 0.19103468 0.89588362] [0.06301655 0.80896532 0.39588362] [0.34127704 0.16797784 0.10115506] [0.65872296 0.83202216 0.60115506] [0.33202216 0.84127704 0.35115506] [0.66797784 0.15872296 0.85115506] [0.15872296 0.66797784 0.14884494] [0.84127704 0.33202216 0.64884494] [0.16797784 0.34127704 0.89884494] [0.83202216 0.65872296 0.39884494] [0.31771773 0.31771773 0. ] [0.68228227 0.68228227 0.5 ] [0.18228227 0.81771773 0.25 ] [0.81771773 0.18228227 0.75 ] [0.34584517 0.00248224 0.03315661] [0.65415483 0.99751776 0.53315661] [0.49751776 0.84584517 0.28315661] [0.50248224 0.15415483 0.78315661] [0.15415483 0.50248224 0.21684339] [0.84584517 0.49751776 0.71684339] [0.00248224 0.34584517 0.96684339] [0.99751776 0.65415483 0.46684339]] cellpar = Cell([[9.036605187322023, -3.45234953088163e-36, 4.043607221833446e-39], [1.078007252783825e-35, 9.036605187322024, 1.7981670351105273e-18], [-6.243290691379299e-38, 1.847537714964974e-18, 8.357989475277025]]) forces = [[ 1.35204774e-09 -1.35281689e-09 2.79146455e-09] [-1.35204774e-09 1.35281689e-09 2.79146455e-09] [ 1.35281689e-09 1.35204774e-09 2.79146455e-09] [-1.35281689e-09 -1.35204774e-09 2.79146455e-09] [-1.35204774e-09 -1.35281689e-09 -2.79146455e-09] [ 1.35204774e-09 1.35281689e-09 -2.79146455e-09] [-1.35281689e-09 1.35204774e-09 -2.79146455e-09] [ 1.35281689e-09 -1.35204774e-09 -2.79146455e-09] [-2.62899160e-10 3.42452108e-10 -6.22539886e-10] [ 2.62899160e-10 -3.42452108e-10 -6.22539886e-10] [-3.42452108e-10 -2.62899160e-10 -6.22539886e-10] [ 3.42452108e-10 2.62899160e-10 -6.22539886e-10] [ 2.62899160e-10 3.42452108e-10 6.22539886e-10] [-2.62899160e-10 -3.42452108e-10 6.22539886e-10] [ 3.42452108e-10 -2.62899160e-10 6.22539886e-10] [-3.42452108e-10 2.62899160e-10 6.22539886e-10] [-6.45774555e-10 1.58851906e-09 1.86543172e-10] [ 6.45774555e-10 -1.58851906e-09 1.86543172e-10] [-1.58851906e-09 -6.45774555e-10 1.86543172e-10] [ 1.58851906e-09 6.45774555e-10 1.86543172e-10] [ 6.45774555e-10 1.58851906e-09 -1.86543172e-10] [-6.45774555e-10 -1.58851906e-09 -1.86543172e-10] [ 1.58851906e-09 -6.45774555e-10 -1.86543172e-10] [-1.58851906e-09 6.45774555e-10 -1.86543172e-10] [ 3.56941317e-09 3.56941317e-09 7.63013179e-28] [-3.56941317e-09 -3.56941317e-09 -6.83893686e-28] [-3.56941317e-09 3.56941317e-09 7.10266850e-28] [ 3.56941317e-09 -3.56941317e-09 -7.10266850e-28] [-3.66591014e-09 -6.25436418e-09 -6.45225600e-11] [ 3.66591014e-09 6.25436418e-09 -6.45225600e-11] [ 6.25436418e-09 -3.66591014e-09 -6.45225600e-11] [-6.25436418e-09 3.66591014e-09 -6.45225600e-11] [ 3.66591014e-09 -6.25436418e-09 6.45225600e-11] [-3.66591014e-09 6.25436418e-09 6.45225600e-11] [-6.25436418e-09 -3.66591014e-09 6.45225600e-11] [ 6.25436418e-09 3.66591014e-09 6.45225600e-11]] stress = [-5.61531869e-11 -5.61531869e-11 5.25384276e-11 -4.82319302e-29 1.67114175e-31 -9.05229750e-50] energy per atom = -6.383192531311745 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0