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 17:19:37 -229.512219 0.951537 BFGS: 1 17:19:38 -229.710698 0.843320 BFGS: 2 17:19:38 -229.922037 0.715049 BFGS: 3 17:19:39 -230.000049 0.647139 BFGS: 4 17:19:39 -230.062814 0.493220 BFGS: 5 17:19:40 -230.139046 0.479457 BFGS: 6 17:19:40 -230.233453 0.757624 BFGS: 7 17:19:41 -230.325293 0.607780 BFGS: 8 17:19:41 -230.410839 0.773709 BFGS: 9 17:19:42 -230.495596 0.564771 BFGS: 10 17:19:43 -230.573084 0.649934 BFGS: 11 17:19:43 -230.647392 0.497661 BFGS: 12 17:19:44 -230.712648 0.508832 BFGS: 13 17:19:44 -230.775758 0.392151 BFGS: 14 17:19:45 -230.836810 0.370745 BFGS: 15 17:19:45 -230.889199 0.351577 BFGS: 16 17:19:45 -230.935037 0.336693 BFGS: 17 17:19:46 -230.976663 0.324977 BFGS: 18 17:19:46 -231.014070 0.313540 BFGS: 19 17:19:46 -231.048153 0.301033 BFGS: 20 17:19:47 -231.078918 0.287178 BFGS: 21 17:19:47 -231.108097 0.295258 BFGS: 22 17:19:48 -231.136229 0.280524 BFGS: 23 17:19:49 -231.161602 0.264667 BFGS: 24 17:19:49 -231.185910 0.245927 BFGS: 25 17:19:50 -231.210109 0.298972 BFGS: 26 17:19:50 -231.232487 0.724680 BFGS: 27 17:19:51 -231.261069 0.795325 BFGS: 28 17:19:52 -231.287460 0.204560 BFGS: 29 17:19:52 -231.303528 0.460454 BFGS: 30 17:19:52 -231.319283 0.687193 BFGS: 31 17:19:53 -231.350527 0.275006 BFGS: 32 17:19:54 -231.370781 0.293380 BFGS: 33 17:19:54 -231.383678 0.339819 BFGS: 34 17:19:55 -231.387624 0.104663 BFGS: 35 17:19:55 -231.390918 0.076109 BFGS: 36 17:19:55 -231.393341 0.154738 BFGS: 37 17:19:56 -231.395097 0.151027 BFGS: 38 17:19:56 -231.396925 0.087784 BFGS: 39 17:19:56 -231.398737 0.090932 BFGS: 40 17:19:56 -231.401136 0.173716 BFGS: 41 17:19:57 -231.405045 0.220151 BFGS: 42 17:19:57 -231.410951 0.191043 BFGS: 43 17:19:58 -231.419064 0.166399 BFGS: 44 17:19:58 -231.431784 0.256951 BFGS: 45 17:19:59 -231.447605 0.464199 BFGS: 46 17:19:59 -231.464447 0.664309 BFGS: 47 17:20:00 -231.482130 0.864231 BFGS: 48 17:20:01 -231.500556 1.057359 BFGS: 49 17:20:01 -231.519462 1.222940 BFGS: 50 17:20:01 -231.538490 1.332841 BFGS: 51 17:20:02 -231.557894 1.367490 BFGS: 52 17:20:02 -231.578462 1.350383 BFGS: 53 17:20:03 -231.626995 0.986924 BFGS: 54 17:20:03 -231.662739 0.772685 BFGS: 55 17:20:04 -231.687710 1.241326 BFGS: 56 17:20:04 -231.713549 1.862510 BFGS: 57 17:20:04 -231.749986 2.275438 BFGS: 58 17:20:05 -231.790778 1.400862 BFGS: 59 17:20:05 -231.827391 1.082773 BFGS: 60 17:20:06 -231.871536 1.134286 BFGS: 61 17:20:06 -231.919101 0.817110 BFGS: 62 17:20:06 -231.965694 0.887676 BFGS: 63 17:20:07 -232.017449 0.786441 BFGS: 64 17:20:07 -232.066638 0.774217 BFGS: 65 17:20:08 -232.121694 0.872338 BFGS: 66 17:20:08 -232.167188 0.707330 BFGS: 67 17:20:09 -232.221386 0.757240 BFGS: 68 17:20:09 -232.269495 0.681638 BFGS: 69 17:20:09 -232.320617 0.679055 BFGS: 70 17:20:10 -232.368389 0.627374 BFGS: 71 17:20:10 -232.415629 0.614389 BFGS: 72 17:20:11 -232.460789 0.581200 BFGS: 73 17:20:11 -232.501708 0.540526 BFGS: 74 17:20:11 -232.540957 0.555474 BFGS: 75 17:20:12 -232.572402 0.434998 BFGS: 76 17:20:12 -232.607476 0.554426 BFGS: 77 17:20:12 -232.639429 0.498708 BFGS: 78 17:20:13 -232.661541 0.369909 BFGS: 79 17:20:13 -232.683372 0.523893 BFGS: 80 17:20:13 -232.693451 0.300710 BFGS: 81 17:20:14 -232.706909 0.256642 BFGS: 82 17:20:14 -232.712294 0.225754 BFGS: 83 17:20:14 -232.715645 0.204004 BFGS: 84 17:20:15 -232.727366 0.358001 BFGS: 85 17:20:15 -232.742981 0.572664 BFGS: 86 17:20:16 -232.760351 0.730702 BFGS: 87 17:20:16 -232.778286 0.833375 BFGS: 88 17:20:16 -232.795497 0.902783 BFGS: 89 17:20:17 -232.811618 0.932657 BFGS: 90 17:20:17 -232.826474 0.946281 BFGS: 91 17:20:17 -232.840344 0.933236 BFGS: 92 17:20:18 -232.853298 0.920789 BFGS: 93 17:20:18 -232.865735 0.881005 BFGS: 94 17:20:18 -232.877509 0.865595 BFGS: 95 17:20:19 -232.889235 0.792379 BFGS: 96 17:20:19 -232.900075 0.815097 BFGS: 97 17:20:20 -232.911603 0.667867 BFGS: 98 17:20:20 -232.921551 0.747898 BFGS: 99 17:20:20 -232.932370 0.643129 BFGS: 100 17:20:21 -232.942295 0.656592 BFGS: 101 17:20:21 -232.952507 0.603725 BFGS: 102 17:20:22 -232.962253 0.598289 BFGS: 103 17:20:22 -232.972071 0.561548 BFGS: 104 17:20:23 -232.981466 0.561456 BFGS: 105 17:20:24 -232.990869 0.533367 BFGS: 106 17:20:24 -232.999750 0.551080 BFGS: 107 17:20:25 -233.008683 0.525076 BFGS: 108 17:20:25 -233.016832 0.574642 BFGS: 109 17:20:25 -233.025308 0.532001 BFGS: 110 17:20:26 -233.032384 0.633732 BFGS: 111 17:20:26 -233.040330 0.568935 BFGS: 112 17:20:27 -233.047636 0.676916 BFGS: 113 17:20:27 -233.053325 0.853857 BFGS: 114 17:20:28 -233.060292 0.685155 BFGS: 115 17:20:28 -233.066268 0.711153 BFGS: 116 17:20:28 -233.072419 0.684924 BFGS: 117 17:20:29 -233.078462 0.702206 BFGS: 118 17:20:29 -233.084810 0.693610 BFGS: 119 17:20:30 -233.092490 0.695644 BFGS: 120 17:20:30 -233.100818 0.684200 BFGS: 121 17:20:30 -233.111323 0.588163 BFGS: 122 17:20:31 -233.121195 0.809126 BFGS: 123 17:20:31 -233.131905 0.574186 BFGS: 124 17:20:31 -233.140499 0.613461 BFGS: 125 17:20:32 -233.149043 0.550553 BFGS: 126 17:20:32 -233.157039 0.539706 BFGS: 127 17:20:32 -233.164578 0.492205 BFGS: 128 17:20:33 -233.171318 0.468227 BFGS: 129 17:20:33 -233.177326 0.410312 BFGS: 130 17:20:33 -233.182254 0.330395 BFGS: 131 17:20:34 -233.185756 0.189137 BFGS: 132 17:20:34 -233.186849 0.100138 BFGS: 133 17:20:35 -233.187283 0.099835 BFGS: 134 17:20:35 -233.187774 0.041978 BFGS: 135 17:20:35 -233.188029 0.057178 BFGS: 136 17:20:35 -233.188397 0.063226 BFGS: 137 17:20:36 -233.188997 0.063573 BFGS: 138 17:20:36 -233.190314 0.134927 BFGS: 139 17:20:36 -233.192419 0.191279 BFGS: 140 17:20:37 -233.195420 0.203032 BFGS: 141 17:20:37 -233.198551 0.184032 BFGS: 142 17:20:37 -233.202027 0.134285 BFGS: 143 17:20:38 -233.205831 0.111826 BFGS: 144 17:20:38 -233.209776 0.173442 BFGS: 145 17:20:39 -233.213355 0.247191 BFGS: 146 17:20:39 -233.216604 0.299231 BFGS: 147 17:20:39 -233.219534 0.352694 BFGS: 148 17:20:40 -233.222241 0.378560 BFGS: 149 17:20:40 -233.224711 0.408580 BFGS: 150 17:20:41 -233.227024 0.400822 BFGS: 151 17:20:41 -233.229165 0.408640 BFGS: 152 17:20:41 -233.231229 0.358287 BFGS: 153 17:20:41 -233.233152 0.354662 BFGS: 154 17:20:41 -233.235577 0.247785 BFGS: 155 17:20:41 -233.237472 0.161997 BFGS: 156 17:20:41 -233.239107 0.127360 BFGS: 157 17:20:41 -233.240618 0.065439 BFGS: 158 17:20:41 -233.241671 0.110766 BFGS: 159 17:20:41 -233.242581 0.248509 BFGS: 160 17:20:41 -233.242986 0.228945 BFGS: 161 17:20:41 -233.243300 0.068560 BFGS: 162 17:20:42 -233.243547 0.069307 BFGS: 163 17:20:42 -233.243607 0.070486 BFGS: 164 17:20:42 -233.243648 0.077658 BFGS: 165 17:20:42 -233.243722 0.130692 BFGS: 166 17:20:42 -233.243846 0.186313 BFGS: 167 17:20:42 -233.244100 0.237351 BFGS: 168 17:20:42 -233.244635 0.285142 BFGS: 169 17:20:42 -233.245661 0.322055 BFGS: 170 17:20:42 -233.247292 0.328072 BFGS: 171 17:20:42 -233.249176 0.271047 BFGS: 172 17:20:42 -233.250543 0.150177 BFGS: 173 17:20:42 -233.251091 0.047911 BFGS: 174 17:20:43 -233.251151 0.025676 BFGS: 175 17:20:43 -233.251122 0.013235 BFGS: 176 17:20:43 -233.251108 0.003619 BFGS: 177 17:20:43 -233.251109 0.002654 BFGS: 178 17:20:43 -233.251111 0.002736 BFGS: 179 17:20:43 -233.251114 0.002822 BFGS: 180 17:20:43 -233.251115 0.002831 BFGS: 181 17:20:43 -233.251118 0.002896 BFGS: 182 17:20:44 -233.251119 0.003227 BFGS: 183 17:20:44 -233.251124 0.004355 BFGS: 184 17:20:44 -233.251131 0.005258 BFGS: 185 17:20:44 -233.251145 0.006030 BFGS: 186 17:20:45 -233.251162 0.005455 BFGS: 187 17:20:45 -233.251175 0.003012 BFGS: 188 17:20:46 -233.251175 0.000593 BFGS: 189 17:20:46 -233.251171 0.000133 BFGS: 190 17:20:46 -233.251170 0.000084 BFGS: 191 17:20:46 -233.251169 0.000027 BFGS: 192 17:20:47 -233.251169 0.000002 BFGS: 193 17:20:47 -233.251169 0.000002 BFGS: 194 17:20:47 -233.251169 0.000000 BFGS: 195 17:20:48 -233.251169 0.000000 BFGS: 196 17:20:48 -233.251169 0.000000 BFGS: 197 17:20:49 -233.251169 0.000000 BFGS: 198 17:20:49 -233.251169 0.000000 Minimization converged after 198 steps. Maximum force component: 6.228391668123143e-09 eV/Angstrom Maximum stress component: 5.6328899172846697e-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 = [[4.72483204e-01 8.89805087e-01 9.84815683e-02] [5.27516796e-01 1.10194913e-01 5.98481568e-01] [6.10194913e-01 9.72483204e-01 3.48481568e-01] [3.89805087e-01 2.75167959e-02 8.48481568e-01] [2.75167959e-02 3.89805087e-01 1.51518432e-01] [9.72483204e-01 6.10194913e-01 6.51518432e-01] [8.89805087e-01 4.72483204e-01 9.01518432e-01] [1.10194913e-01 5.27516796e-01 4.01518432e-01] [1.91034682e-01 9.36983454e-01 1.04116381e-01] [8.08965318e-01 6.30165457e-02 6.04116381e-01] [5.63016546e-01 6.91034682e-01 3.54116381e-01] [4.36983454e-01 3.08965318e-01 8.54116381e-01] [3.08965318e-01 4.36983454e-01 1.45883619e-01] [6.91034682e-01 5.63016546e-01 6.45883619e-01] [9.36983454e-01 1.91034682e-01 8.95883619e-01] [6.30165457e-02 8.08965318e-01 3.95883619e-01] [3.41277039e-01 1.67977844e-01 1.01155064e-01] [6.58722961e-01 8.32022156e-01 6.01155064e-01] [3.32022156e-01 8.41277039e-01 3.51155064e-01] [6.67977844e-01 1.58722961e-01 8.51155064e-01] [1.58722961e-01 6.67977844e-01 1.48844936e-01] [8.41277039e-01 3.32022156e-01 6.48844936e-01] [1.67977844e-01 3.41277039e-01 8.98844936e-01] [8.32022156e-01 6.58722961e-01 3.98844936e-01] [3.17717725e-01 3.17717725e-01 4.35051485e-32] [6.82282275e-01 6.82282275e-01 5.00000000e-01] [1.82282275e-01 8.17717725e-01 2.50000000e-01] [8.17717725e-01 1.82282275e-01 7.50000000e-01] [3.45845167e-01 2.48223636e-03 3.31566094e-02] [6.54154833e-01 9.97517764e-01 5.33156609e-01] [4.97517764e-01 8.45845167e-01 2.83156609e-01] [5.02482236e-01 1.54154833e-01 7.83156609e-01] [1.54154833e-01 5.02482236e-01 2.16843391e-01] [8.45845167e-01 4.97517764e-01 7.16843391e-01] [2.48223636e-03 3.45845167e-01 9.66843391e-01] [9.97517764e-01 6.54154833e-01 4.66843391e-01]] cellpar = Cell([[9.036605187322214, -8.737914154624658e-36, -8.905459842498962e-36], [-4.778161606782059e-36, 9.036605187322243, -1.2981048740471418e-17], [8.003093335471944e-35, -1.3812728046973543e-17, 8.357989475278037]]) forces = [[ 1.35647835e-09 -1.35279184e-09 2.78094162e-09] [-1.35647835e-09 1.35279184e-09 2.78094162e-09] [ 1.35279184e-09 1.35647835e-09 2.78094162e-09] [-1.35279184e-09 -1.35647835e-09 2.78094162e-09] [-1.35647835e-09 -1.35279184e-09 -2.78094162e-09] [ 1.35647835e-09 1.35279184e-09 -2.78094162e-09] [-1.35279184e-09 1.35647835e-09 -2.78094162e-09] [ 1.35279184e-09 -1.35647835e-09 -2.78094162e-09] [-2.69089409e-10 3.46093042e-10 -6.24982060e-10] [ 2.69089409e-10 -3.46093042e-10 -6.24982060e-10] [-3.46093042e-10 -2.69089409e-10 -6.24982060e-10] [ 3.46093042e-10 2.69089409e-10 -6.24982060e-10] [ 2.69089409e-10 3.46093042e-10 6.24982060e-10] [-2.69089409e-10 -3.46093042e-10 6.24982060e-10] [ 3.46093042e-10 -2.69089409e-10 6.24982060e-10] [-3.46093042e-10 2.69089409e-10 6.24982060e-10] [-6.43653181e-10 1.58241310e-09 1.96964689e-10] [ 6.43653181e-10 -1.58241310e-09 1.96964689e-10] [-1.58241310e-09 -6.43653181e-10 1.96964689e-10] [ 1.58241310e-09 6.43653181e-10 1.96964689e-10] [ 6.43653181e-10 1.58241310e-09 -1.96964689e-10] [-6.43653181e-10 -1.58241310e-09 -1.96964689e-10] [ 1.58241310e-09 -6.43653181e-10 -1.96964689e-10] [-1.58241310e-09 6.43653181e-10 -1.96964689e-10] [ 3.55589078e-09 3.55589078e-09 -5.31900881e-27] [-3.55589078e-09 -3.55589078e-09 5.10802349e-27] [-3.55589078e-09 3.55589078e-09 -5.21351615e-27] [ 3.55589078e-09 -3.55589078e-09 5.42450146e-27] [-3.66135207e-09 -6.22839167e-09 -7.25206812e-11] [ 3.66135207e-09 6.22839167e-09 -7.25206812e-11] [ 6.22839167e-09 -3.66135207e-09 -7.25206812e-11] [-6.22839167e-09 3.66135207e-09 -7.25206812e-11] [ 3.66135207e-09 -6.22839167e-09 7.25206812e-11] [-3.66135207e-09 6.22839167e-09 7.25206812e-11] [-6.22839167e-09 -3.66135207e-09 7.25206812e-11] [ 6.22839167e-09 3.66135207e-09 7.25206812e-11]] stress = [-5.63288992e-11 -5.63288992e-11 5.18831012e-11 5.52040534e-27 -2.08892718e-32 -5.22484472e-49] energy per atom = -6.383192531311698 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0