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 15:08:22 -229.512219 0.951537 BFGS: 1 15:08:22 -229.710698 0.843320 BFGS: 2 15:08:22 -229.922037 0.715049 BFGS: 3 15:08:22 -230.000049 0.647139 BFGS: 4 15:08:22 -230.062814 0.493220 BFGS: 5 15:08:22 -230.139046 0.479457 BFGS: 6 15:08:22 -230.233453 0.757624 BFGS: 7 15:08:23 -230.325293 0.607780 BFGS: 8 15:08:23 -230.410839 0.773709 BFGS: 9 15:08:23 -230.495596 0.564771 BFGS: 10 15:08:23 -230.573084 0.649934 BFGS: 11 15:08:23 -230.647392 0.497661 BFGS: 12 15:08:24 -230.712648 0.508832 BFGS: 13 15:08:24 -230.775758 0.392151 BFGS: 14 15:08:25 -230.836810 0.370745 BFGS: 15 15:08:25 -230.889199 0.351577 BFGS: 16 15:08:25 -230.935037 0.336693 BFGS: 17 15:08:26 -230.976663 0.324977 BFGS: 18 15:08:26 -231.014070 0.313540 BFGS: 19 15:08:26 -231.048153 0.301033 BFGS: 20 15:08:27 -231.078918 0.287178 BFGS: 21 15:08:27 -231.108097 0.295258 BFGS: 22 15:08:28 -231.136229 0.280524 BFGS: 23 15:08:29 -231.161602 0.264667 BFGS: 24 15:08:29 -231.185910 0.245927 BFGS: 25 15:08:29 -231.210109 0.298972 BFGS: 26 15:08:30 -231.232487 0.724680 BFGS: 27 15:08:30 -231.261069 0.795325 BFGS: 28 15:08:31 -231.287460 0.204560 BFGS: 29 15:08:32 -231.303528 0.460454 BFGS: 30 15:08:32 -231.319283 0.687193 BFGS: 31 15:08:33 -231.350527 0.275006 BFGS: 32 15:08:33 -231.370781 0.293380 BFGS: 33 15:08:33 -231.383678 0.339819 BFGS: 34 15:08:34 -231.387624 0.104663 BFGS: 35 15:08:34 -231.390918 0.076109 BFGS: 36 15:08:34 -231.393341 0.154738 BFGS: 37 15:08:35 -231.395097 0.151027 BFGS: 38 15:08:36 -231.396925 0.087784 BFGS: 39 15:08:37 -231.398737 0.090932 BFGS: 40 15:08:37 -231.401136 0.173716 BFGS: 41 15:08:37 -231.405045 0.220151 BFGS: 42 15:08:38 -231.410951 0.191043 BFGS: 43 15:08:38 -231.419064 0.166399 BFGS: 44 15:08:39 -231.431784 0.256951 BFGS: 45 15:08:39 -231.447605 0.464199 BFGS: 46 15:08:39 -231.464447 0.664309 BFGS: 47 15:08:40 -231.482130 0.864231 BFGS: 48 15:08:40 -231.500556 1.057359 BFGS: 49 15:08:41 -231.519462 1.222940 BFGS: 50 15:08:41 -231.538490 1.332841 BFGS: 51 15:08:42 -231.557894 1.367490 BFGS: 52 15:08:42 -231.578462 1.350383 BFGS: 53 15:08:43 -231.626995 0.986924 BFGS: 54 15:08:44 -231.662739 0.772685 BFGS: 55 15:08:44 -231.687710 1.241326 BFGS: 56 15:08:44 -231.713549 1.862510 BFGS: 57 15:08:45 -231.749986 2.275438 BFGS: 58 15:08:46 -231.790778 1.400863 BFGS: 59 15:08:46 -231.827391 1.082773 BFGS: 60 15:08:46 -231.871536 1.134286 BFGS: 61 15:08:47 -231.919101 0.817110 BFGS: 62 15:08:47 -231.965694 0.887677 BFGS: 63 15:08:48 -232.017449 0.786441 BFGS: 64 15:08:48 -232.066638 0.774217 BFGS: 65 15:08:48 -232.121694 0.872338 BFGS: 66 15:08:49 -232.167188 0.707330 BFGS: 67 15:08:49 -232.221386 0.757240 BFGS: 68 15:08:50 -232.269495 0.681638 BFGS: 69 15:08:50 -232.320617 0.679056 BFGS: 70 15:08:51 -232.368389 0.627374 BFGS: 71 15:08:51 -232.415629 0.614390 BFGS: 72 15:08:52 -232.460789 0.581201 BFGS: 73 15:08:52 -232.501708 0.540526 BFGS: 74 15:08:52 -232.540957 0.555474 BFGS: 75 15:08:53 -232.572402 0.434998 BFGS: 76 15:08:53 -232.607476 0.554426 BFGS: 77 15:08:53 -232.639429 0.498708 BFGS: 78 15:08:54 -232.661541 0.369909 BFGS: 79 15:08:55 -232.683372 0.523893 BFGS: 80 15:08:55 -232.693451 0.300710 BFGS: 81 15:08:55 -232.706909 0.256642 BFGS: 82 15:08:56 -232.712294 0.225754 BFGS: 83 15:08:56 -232.715645 0.204003 BFGS: 84 15:08:56 -232.727366 0.358003 BFGS: 85 15:08:57 -232.742981 0.572667 BFGS: 86 15:08:57 -232.760351 0.730705 BFGS: 87 15:08:58 -232.778286 0.833377 BFGS: 88 15:08:59 -232.795497 0.902785 BFGS: 89 15:08:59 -232.811618 0.932659 BFGS: 90 15:08:59 -232.826474 0.946283 BFGS: 91 15:09:00 -232.840344 0.933237 BFGS: 92 15:09:00 -232.853298 0.920790 BFGS: 93 15:09:00 -232.865735 0.881005 BFGS: 94 15:09:00 -232.877509 0.865595 BFGS: 95 15:09:01 -232.889235 0.792379 BFGS: 96 15:09:01 -232.900075 0.815097 BFGS: 97 15:09:02 -232.911603 0.667867 BFGS: 98 15:09:02 -232.921551 0.747898 BFGS: 99 15:09:02 -232.932370 0.643129 BFGS: 100 15:09:02 -232.942295 0.656592 BFGS: 101 15:09:02 -232.952507 0.603724 BFGS: 102 15:09:03 -232.962253 0.598289 BFGS: 103 15:09:03 -232.972071 0.561548 BFGS: 104 15:09:03 -232.981466 0.561456 BFGS: 105 15:09:03 -232.990869 0.533367 BFGS: 106 15:09:03 -232.999750 0.551080 BFGS: 107 15:09:04 -233.008683 0.525077 BFGS: 108 15:09:04 -233.016832 0.574642 BFGS: 109 15:09:04 -233.025308 0.532001 BFGS: 110 15:09:04 -233.032384 0.633732 BFGS: 111 15:09:05 -233.040330 0.568935 BFGS: 112 15:09:05 -233.047636 0.676916 BFGS: 113 15:09:05 -233.053325 0.853857 BFGS: 114 15:09:05 -233.060292 0.685155 BFGS: 115 15:09:05 -233.066268 0.711154 BFGS: 116 15:09:06 -233.072419 0.684925 BFGS: 117 15:09:06 -233.078462 0.702206 BFGS: 118 15:09:06 -233.084810 0.693610 BFGS: 119 15:09:06 -233.092490 0.695643 BFGS: 120 15:09:06 -233.100818 0.684200 BFGS: 121 15:09:07 -233.111323 0.588163 BFGS: 122 15:09:07 -233.121195 0.809127 BFGS: 123 15:09:07 -233.131905 0.574187 BFGS: 124 15:09:07 -233.140499 0.613462 BFGS: 125 15:09:08 -233.149043 0.550554 BFGS: 126 15:09:08 -233.157039 0.539707 BFGS: 127 15:09:08 -233.164578 0.492206 BFGS: 128 15:09:08 -233.171318 0.468228 BFGS: 129 15:09:09 -233.177326 0.410312 BFGS: 130 15:09:09 -233.182254 0.330394 BFGS: 131 15:09:09 -233.185756 0.189136 BFGS: 132 15:09:09 -233.186849 0.100137 BFGS: 133 15:09:09 -233.187283 0.099835 BFGS: 134 15:09:10 -233.187774 0.041977 BFGS: 135 15:09:10 -233.188029 0.057178 BFGS: 136 15:09:10 -233.188397 0.063226 BFGS: 137 15:09:10 -233.188997 0.063573 BFGS: 138 15:09:10 -233.190314 0.134928 BFGS: 139 15:09:10 -233.192419 0.191281 BFGS: 140 15:09:10 -233.195420 0.203036 BFGS: 141 15:09:11 -233.198551 0.184038 BFGS: 142 15:09:11 -233.202027 0.134293 BFGS: 143 15:09:11 -233.205831 0.111823 BFGS: 144 15:09:11 -233.209776 0.173435 BFGS: 145 15:09:11 -233.213355 0.247183 BFGS: 146 15:09:11 -233.216604 0.299223 BFGS: 147 15:09:11 -233.219534 0.352686 BFGS: 148 15:09:11 -233.222241 0.378554 BFGS: 149 15:09:12 -233.224711 0.408577 BFGS: 150 15:09:12 -233.227024 0.400821 BFGS: 151 15:09:12 -233.229165 0.408644 BFGS: 152 15:09:12 -233.231229 0.358296 BFGS: 153 15:09:12 -233.233152 0.354677 BFGS: 154 15:09:12 -233.235577 0.247803 BFGS: 155 15:09:13 -233.237473 0.162016 BFGS: 156 15:09:13 -233.239107 0.127381 BFGS: 157 15:09:13 -233.240618 0.065436 BFGS: 158 15:09:13 -233.241671 0.110788 BFGS: 159 15:09:13 -233.242581 0.248473 BFGS: 160 15:09:13 -233.242986 0.228928 BFGS: 161 15:09:13 -233.243300 0.068555 BFGS: 162 15:09:14 -233.243547 0.069302 BFGS: 163 15:09:14 -233.243607 0.070481 BFGS: 164 15:09:14 -233.243649 0.077684 BFGS: 165 15:09:14 -233.243722 0.130720 BFGS: 166 15:09:14 -233.243847 0.186333 BFGS: 167 15:09:14 -233.244101 0.237388 BFGS: 168 15:09:14 -233.244636 0.285209 BFGS: 169 15:09:15 -233.245663 0.322150 BFGS: 170 15:09:15 -233.247294 0.328156 BFGS: 171 15:09:15 -233.249178 0.271045 BFGS: 172 15:09:15 -233.250544 0.150069 BFGS: 173 15:09:15 -233.251092 0.047840 BFGS: 174 15:09:15 -233.251152 0.025669 BFGS: 175 15:09:15 -233.251122 0.013224 BFGS: 176 15:09:16 -233.251109 0.003615 BFGS: 177 15:09:16 -233.251110 0.002644 BFGS: 178 15:09:16 -233.251112 0.002726 BFGS: 179 15:09:16 -233.251114 0.002811 BFGS: 180 15:09:17 -233.251115 0.002821 BFGS: 181 15:09:17 -233.251118 0.002885 BFGS: 182 15:09:17 -233.251120 0.003214 BFGS: 183 15:09:17 -233.251124 0.004338 BFGS: 184 15:09:17 -233.251131 0.005237 BFGS: 185 15:09:17 -233.251145 0.006007 BFGS: 186 15:09:18 -233.251162 0.005440 BFGS: 187 15:09:18 -233.251175 0.003010 BFGS: 188 15:09:18 -233.251175 0.000596 BFGS: 189 15:09:18 -233.251171 0.000133 BFGS: 190 15:09:18 -233.251170 0.000084 BFGS: 191 15:09:18 -233.251169 0.000027 BFGS: 192 15:09:18 -233.251169 0.000002 BFGS: 193 15:09:18 -233.251169 0.000002 BFGS: 194 15:09:19 -233.251169 0.000000 BFGS: 195 15:09:19 -233.251169 0.000000 BFGS: 196 15:09:19 -233.251169 0.000000 BFGS: 197 15:09:19 -233.251169 0.000000 BFGS: 198 15:09:19 -233.251169 0.000000 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