element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF96_70_c2ef_h Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['23.1196', '0.44497742', '0.24145746', '0.077396289', '0.46547469', '0.34283661', '0.5590892', '0.77528365', '0.089550361'] Parameter values for parameter set 1: ['20.9372', '0.72641518', '0.22804864', '0.329187', '0.78556907', '0.24887005', '0.30838116', '0.05888263', '0.36670251'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.04760371 0. 0. ] [0.65952531 0. 0. ] [0. 0.78216339 0. ] [0.1840892 0.40028365 0.21455036]] spacegroup = 70 cell = [[23.1196, 0, 0], [0, 10.2877, 0], [0, 0, 5.5824]] ========================================= Step Time Energy fmax BFGS: 0 19:44:28 -572.780745 7.9836 BFGS: 1 19:44:29 -575.547192 4.2357 BFGS: 2 19:44:30 -580.070982 3.6089 BFGS: 3 19:44:30 -580.963157 6.9315 BFGS: 4 19:44:32 -583.134006 1.7110 BFGS: 5 19:44:37 -583.890332 0.8302 BFGS: 6 19:44:40 -584.101536 1.9743 BFGS: 7 19:44:41 -584.214798 1.3270 BFGS: 8 19:44:46 -584.383944 1.1357 BFGS: 9 19:44:48 -584.529508 1.0260 BFGS: 10 19:44:50 -584.655843 0.9257 BFGS: 11 19:44:53 -584.763233 0.8237 BFGS: 12 19:44:54 -584.852163 0.7149 BFGS: 13 19:44:57 -584.922855 0.5981 BFGS: 14 19:44:58 -584.974447 0.4769 BFGS: 15 19:45:00 -585.009282 0.3537 BFGS: 16 19:45:02 -585.028771 0.2341 BFGS: 17 19:45:05 -585.036053 0.2929 BFGS: 18 19:45:08 -585.045266 0.3282 BFGS: 19 19:45:13 -585.051564 0.3090 BFGS: 20 19:45:18 -585.058245 0.2646 BFGS: 21 19:45:20 -585.067950 0.2576 BFGS: 22 19:45:22 -585.082869 0.2879 BFGS: 23 19:45:25 -585.096785 0.3014 BFGS: 24 19:45:30 -585.109896 0.3070 BFGS: 25 19:45:32 -585.123521 0.3081 BFGS: 26 19:45:33 -585.137233 0.3072 BFGS: 27 19:45:36 -585.150969 0.3050 BFGS: 28 19:45:42 -585.164737 0.3020 BFGS: 29 19:45:44 -585.178545 0.2986 BFGS: 30 19:45:47 -585.192398 0.2948 BFGS: 31 19:45:50 -585.206294 0.2908 BFGS: 32 19:45:53 -585.220225 0.2866 BFGS: 33 19:45:54 -585.234178 0.2822 BFGS: 34 19:45:59 -585.248138 0.2776 BFGS: 35 19:46:02 -585.262085 0.2729 BFGS: 36 19:46:07 -585.275999 0.2681 BFGS: 37 19:46:09 -585.289860 0.2632 BFGS: 38 19:46:11 -585.303645 0.2582 BFGS: 39 19:46:14 -585.317331 0.2531 BFGS: 40 19:46:16 -585.330895 0.2479 BFGS: 41 19:46:18 -585.344314 0.2426 BFGS: 42 19:46:19 -585.357564 0.2373 BFGS: 43 19:46:22 -585.370623 0.2318 BFGS: 44 19:46:25 -585.383468 0.2263 BFGS: 45 19:46:27 -585.396078 0.2207 BFGS: 46 19:46:30 -585.408430 0.2151 BFGS: 47 19:46:33 -585.420504 0.2094 BFGS: 48 19:46:37 -585.432280 0.2036 BFGS: 49 19:46:38 -585.443739 0.1978 BFGS: 50 19:46:41 -585.454864 0.1920 BFGS: 51 19:46:43 -585.465636 0.1861 BFGS: 52 19:46:44 -585.476039 0.1801 BFGS: 53 19:46:46 -585.486058 0.1741 BFGS: 54 19:46:47 -585.495679 0.1681 BFGS: 55 19:46:50 -585.504887 0.1620 BFGS: 56 19:46:51 -585.513670 0.1559 BFGS: 57 19:46:53 -585.522018 0.1497 BFGS: 58 19:46:58 -585.529918 0.1436 BFGS: 59 19:46:59 -585.537362 0.1374 BFGS: 60 19:47:00 -585.544342 0.1312 BFGS: 61 19:47:01 -585.550850 0.1250 BFGS: 62 19:47:04 -585.556879 0.1188 BFGS: 63 19:47:06 -585.562425 0.1166 BFGS: 64 19:47:08 -585.567925 0.1225 BFGS: 65 19:47:10 -585.572460 0.1283 BFGS: 66 19:47:12 -585.576519 0.1338 BFGS: 67 19:47:13 -585.580099 0.1394 BFGS: 68 19:47:14 -585.583206 0.1448 BFGS: 69 19:47:15 -585.585852 0.1501 BFGS: 70 19:47:16 -585.588055 0.1552 BFGS: 71 19:47:17 -585.589846 0.1601 BFGS: 72 19:47:19 -585.591274 0.1648 BFGS: 73 19:47:20 -585.592417 0.1691 BFGS: 74 19:47:21 -585.593409 0.1729 BFGS: 75 19:47:22 -585.594455 0.1762 BFGS: 76 19:47:23 -585.595804 0.1789 BFGS: 77 19:47:24 -585.597672 0.1811 BFGS: 78 19:47:25 -585.600189 0.1828 BFGS: 79 19:47:27 -585.603407 0.1842 BFGS: 80 19:47:28 -585.607329 0.1852 BFGS: 81 19:47:29 -585.611927 0.1859 BFGS: 82 19:47:31 -585.617160 0.1864 BFGS: 83 19:47:32 -585.622980 0.1866 BFGS: 84 19:47:33 -585.629339 0.1866 BFGS: 85 19:47:34 -585.636189 0.1864 BFGS: 86 19:47:36 -585.643485 0.1861 BFGS: 87 19:47:37 -585.651185 0.1856 BFGS: 88 19:47:39 -585.659247 0.1849 BFGS: 89 19:47:40 -585.667634 0.1840 BFGS: 90 19:47:40 -585.671324 0.1830 BFGS: 91 19:47:41 -585.679990 0.1842 BFGS: 92 19:47:41 -585.688590 0.1820 BFGS: 93 19:47:41 -585.697160 0.1806 BFGS: 94 19:47:41 -585.705693 0.1789 BFGS: 95 19:47:42 -585.714185 0.1771 BFGS: 96 19:47:43 -585.722627 0.1753 BFGS: 97 19:47:44 -585.731012 0.1734 BFGS: 98 19:47:45 -585.739330 0.1714 BFGS: 99 19:47:45 -585.747575 0.1693 BFGS: 100 19:47:46 -585.755740 0.1671 BFGS: 101 19:47:48 -585.763816 0.1648 BFGS: 102 19:47:50 -585.771797 0.1625 BFGS: 103 19:47:52 -585.779677 0.1601 BFGS: 104 19:47:54 -585.787449 0.1577 BFGS: 105 19:47:56 -585.795108 0.1552 BFGS: 106 19:47:58 -585.802649 0.1526 BFGS: 107 19:47:59 -585.810065 0.1500 BFGS: 108 19:48:00 -585.817352 0.1473 BFGS: 109 19:48:01 -585.824507 0.1445 BFGS: 110 19:48:02 -585.831523 0.1418 BFGS: 111 19:48:03 -585.838399 0.1389 BFGS: 112 19:48:05 -585.845129 0.1360 BFGS: 113 19:48:07 -585.851711 0.1331 BFGS: 114 19:48:09 -585.858141 0.1302 BFGS: 115 19:48:10 -585.864416 0.1272 BFGS: 116 19:48:14 -585.870535 0.1241 BFGS: 117 19:48:17 -585.876494 0.1210 BFGS: 118 19:48:19 -585.882292 0.1179 BFGS: 119 19:48:21 -585.887925 0.1148 BFGS: 120 19:48:22 -585.893394 0.1116 BFGS: 121 19:48:24 -585.898695 0.1084 BFGS: 122 19:48:25 -585.903827 0.1052 BFGS: 123 19:48:26 -585.908789 0.1019 BFGS: 124 19:48:27 -585.913580 0.0986 BFGS: 125 19:48:29 -585.918198 0.0953 BFGS: 126 19:48:30 -585.922643 0.0920 BFGS: 127 19:48:34 -585.926914 0.0886 BFGS: 128 19:48:38 -585.931010 0.0853 BFGS: 129 19:48:41 -585.934931 0.0818 BFGS: 130 19:48:42 -585.938675 0.0784 BFGS: 131 19:48:43 -585.942243 0.0750 BFGS: 132 19:48:45 -585.945634 0.0715 BFGS: 133 19:48:46 -585.948848 0.0680 BFGS: 134 19:48:48 -585.951884 0.0645 BFGS: 135 19:48:50 -585.954743 0.0609 BFGS: 136 19:48:52 -585.957424 0.0574 BFGS: 137 19:48:54 -585.959927 0.0538 BFGS: 138 19:48:56 -585.962252 0.0501 BFGS: 139 19:48:58 -585.964399 0.0465 BFGS: 140 19:49:00 -585.966369 0.0428 BFGS: 141 19:49:01 -585.968162 0.0391 BFGS: 142 19:49:03 -585.974334 0.0354 BFGS: 143 19:49:04 -585.975711 0.0300 BFGS: 144 19:49:06 -585.976914 0.0265 BFGS: 145 19:49:08 -585.977949 0.0226 BFGS: 146 19:49:08 -585.978818 0.0190 BFGS: 147 19:49:11 -585.979521 0.0153 BFGS: 148 19:49:14 -585.980058 0.0115 BFGS: 149 19:49:19 -585.980431 0.0077 BFGS: 150 19:49:22 -585.980638 0.0038 BFGS: 151 19:49:23 -585.980682 0.0024 BFGS: 152 19:49:24 -585.980681 0.0020 BFGS: 153 19:49:27 -585.980677 0.0011 BFGS: 154 19:49:30 -585.980674 0.0010 BFGS: 155 19:49:34 -585.980671 0.0004 BFGS: 156 19:49:36 -585.980668 0.0003 BFGS: 157 19:49:37 -585.980666 0.0002 BFGS: 158 19:49:38 -585.980664 0.0001 BFGS: 159 19:49:41 -585.980663 0.0001 BFGS: 160 19:49:44 -585.980663 0.0001 BFGS: 161 19:49:46 -585.980663 0.0000 BFGS: 162 19:49:48 -585.980663 0.0000 BFGS: 163 19:49:50 -585.980663 0.0000 BFGS: 164 19:49:51 -585.980663 0.0000 BFGS: 165 19:49:54 -585.980663 0.0000 BFGS: 166 19:49:58 -585.980663 0.0000 BFGS: 167 19:50:00 -585.980663 0.0000 Minimization converged after 167 steps. Maximum force component: 2.3976672446414396e-09 eV/Angstrom Maximum stress component: 2.0615213598688396e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [5.18871924e-02 0.00000000e+00 0.00000000e+00] [9.48112808e-01 1.88892454e-32 7.95516641e-17] [1.98112808e-01 2.50000000e-01 2.50000000e-01] [3.01887192e-01 2.50000000e-01 2.50000000e-01] [5.18871924e-02 5.00000000e-01 5.00000000e-01] [9.48112808e-01 5.00000000e-01 5.00000000e-01] [1.98112808e-01 7.50000000e-01 7.50000000e-01] [3.01887192e-01 7.50000000e-01 7.50000000e-01] [5.51887192e-01 2.81849869e-32 5.00000000e-01] [4.48112808e-01 0.00000000e+00 5.00000000e-01] [6.98112808e-01 2.50000000e-01 7.50000000e-01] [8.01887192e-01 2.50000000e-01 7.50000000e-01] [5.51887192e-01 5.00000000e-01 8.27049918e-33] [4.48112808e-01 5.00000000e-01 7.95516641e-17] [6.98112808e-01 7.50000000e-01 2.50000000e-01] [8.01887192e-01 7.50000000e-01 2.50000000e-01] [6.62113796e-01 0.00000000e+00 7.95516641e-17] [3.37886204e-01 0.00000000e+00 3.08036033e-32] [5.87886204e-01 2.50000000e-01 2.50000000e-01] [9.12113796e-01 2.50000000e-01 2.50000000e-01] [6.62113796e-01 5.00000000e-01 5.00000000e-01] [3.37886204e-01 5.00000000e-01 5.00000000e-01] [5.87886204e-01 7.50000000e-01 7.50000000e-01] [9.12113796e-01 7.50000000e-01 7.50000000e-01] [1.62113796e-01 1.63427208e-32 5.00000000e-01] [8.37886204e-01 3.44539081e-32 5.00000000e-01] [8.78862040e-02 2.50000000e-01 7.50000000e-01] [4.12113796e-01 2.50000000e-01 7.50000000e-01] [1.62113796e-01 5.00000000e-01 7.95516641e-17] [8.37886204e-01 5.00000000e-01 0.00000000e+00] [8.78862040e-02 7.50000000e-01 2.50000000e-01] [4.12113796e-01 7.50000000e-01 2.50000000e-01] [1.00000000e+00 7.87362636e-01 0.00000000e+00] [1.00000000e+00 2.12637364e-01 7.95516641e-17] [2.50000000e-01 4.62637364e-01 2.50000000e-01] [2.50000000e-01 3.73626359e-02 2.50000000e-01] [1.00000000e+00 2.87362636e-01 5.00000000e-01] [1.00000000e+00 7.12637364e-01 5.00000000e-01] [2.50000000e-01 9.62637364e-01 7.50000000e-01] [2.50000000e-01 5.37362636e-01 7.50000000e-01] [5.00000000e-01 7.87362636e-01 5.00000000e-01] [5.00000000e-01 2.12637364e-01 5.00000000e-01] [7.50000000e-01 4.62637364e-01 7.50000000e-01] [7.50000000e-01 3.73626359e-02 7.50000000e-01] [5.00000000e-01 2.87362636e-01 1.53834735e-32] [5.00000000e-01 7.12637364e-01 7.95516641e-17] [7.50000000e-01 9.62637364e-01 2.50000000e-01] [7.50000000e-01 5.37362636e-01 2.50000000e-01] [1.81139027e-01 4.08429821e-01 2.18910175e-01] [8.18860973e-01 5.91570179e-01 2.18910175e-01] [8.18860973e-01 4.08429821e-01 7.81089825e-01] [1.81139027e-01 5.91570179e-01 7.81089825e-01] [6.88609730e-02 8.41570179e-01 3.10898250e-02] [4.31139027e-01 6.58429821e-01 3.10898250e-02] [4.31139027e-01 8.41570179e-01 4.68910175e-01] [6.88609730e-02 6.58429821e-01 4.68910175e-01] [1.81139027e-01 9.08429821e-01 7.18910175e-01] [8.18860973e-01 9.15701794e-02 7.18910175e-01] [8.18860973e-01 9.08429821e-01 2.81089825e-01] [1.81139027e-01 9.15701794e-02 2.81089825e-01] [6.88609730e-02 3.41570179e-01 5.31089825e-01] [4.31139027e-01 1.58429821e-01 5.31089825e-01] [4.31139027e-01 3.41570179e-01 9.68910175e-01] [6.88609730e-02 1.58429821e-01 9.68910175e-01] [6.81139027e-01 4.08429821e-01 7.18910175e-01] [3.18860973e-01 5.91570179e-01 7.18910175e-01] [3.18860973e-01 4.08429821e-01 2.81089825e-01] [6.81139027e-01 5.91570179e-01 2.81089825e-01] [5.68860973e-01 8.41570179e-01 5.31089825e-01] [9.31139027e-01 6.58429821e-01 5.31089825e-01] [9.31139027e-01 8.41570179e-01 9.68910175e-01] [5.68860973e-01 6.58429821e-01 9.68910175e-01] [6.81139027e-01 9.08429821e-01 2.18910175e-01] [3.18860973e-01 9.15701794e-02 2.18910175e-01] [3.18860973e-01 9.08429821e-01 7.81089825e-01] [6.81139027e-01 9.15701794e-02 7.81089825e-01] [5.68860973e-01 3.41570179e-01 3.10898250e-02] [9.31139027e-01 1.58429821e-01 3.10898250e-02] [9.31139027e-01 3.41570179e-01 4.68910175e-01] [5.68860973e-01 1.58429821e-01 4.68910175e-01]] cellpar = Cell([22.75702472244734, 9.975374588437454, 5.941896613272936]) forces = [[ 1.00944610e-20 1.43966938e-20 -1.29940886e-21] [-2.90833421e-21 -9.14568589e-21 -9.15422788e-22] [ 4.47838761e-21 -2.18095780e-21 -3.08540486e-21] [ 1.20474686e-21 6.33504034e-21 6.27894020e-22] [-2.00418581e-21 -3.75749788e-21 -5.50516027e-22] [ 3.33334867e-21 -1.32564484e-21 2.79695452e-22] [ 1.20474686e-21 6.33710320e-21 6.29122775e-22] [-6.00491012e-21 -1.02266241e-20 -4.86341395e-21] [-2.90598119e-21 -9.14259160e-21 -9.14808410e-22] [-4.81898743e-21 4.22473547e-21 0.00000000e+00] [-2.00565645e-21 -3.75775574e-21 -5.50482428e-22] [-3.74799512e-21 6.35302590e-21 -8.18351110e-22] [-9.23854951e-22 -1.32538698e-21 -2.80156236e-22] [ 1.74388284e-21 1.62759584e-21 -1.10741582e-22] [ 1.74388284e-21 1.62914299e-21 -1.10587988e-22] [-7.22848115e-21 4.22473547e-21 2.51649110e-21] [ 2.39766724e-09 -2.02031265e-21 -1.80504171e-21] [-2.39766724e-09 2.41844446e-21 -2.50666106e-22] [-2.39766724e-09 -1.05618387e-21 1.57280694e-21] [ 2.39766724e-09 -2.55510887e-21 8.72493145e-22] [ 2.39766724e-09 2.11236773e-21 0.00000000e+00] [-2.39766724e-09 2.11236773e-21 -1.25824555e-21] [-2.39766724e-09 -2.20429389e-21 5.46796162e-22] [ 2.39766724e-09 -2.41831553e-21 2.50666106e-22] [ 2.39766724e-09 0.00000000e+00 6.29122775e-22] [-2.39766724e-09 2.11236773e-21 0.00000000e+00] [-2.39766724e-09 -3.47591761e-21 -1.39371584e-21] [ 2.39766724e-09 9.94298094e-22 -1.03522644e-21] [ 2.39766724e-09 4.22473547e-21 0.00000000e+00] [-2.39766724e-09 0.00000000e+00 1.25824555e-21] [-2.39766724e-09 0.00000000e+00 6.29122775e-22] [ 2.39766724e-09 -2.11236773e-21 0.00000000e+00] [ 4.84996710e-10 -7.86918303e-30 -4.68732994e-30] [-4.84996710e-10 3.14767321e-29 -4.68732994e-30] [-4.84996710e-10 -4.72150982e-29 -1.28901573e-29] [ 4.84996710e-10 9.44301963e-29 4.68732994e-30] [ 4.84996710e-10 4.72150982e-29 4.68732994e-30] [-4.84996710e-10 -3.14767321e-29 4.68732994e-30] [-4.84996710e-10 -2.36075491e-29 3.51549746e-30] [ 4.84996710e-10 -3.14767321e-29 -4.68732994e-30] [ 4.84996710e-10 3.14767321e-29 4.68732994e-30] [-4.84996710e-10 7.08226472e-29 9.37465988e-30] [-4.84996710e-10 -4.72150982e-29 2.92958121e-30] [ 4.84996710e-10 -5.50842812e-29 -4.68732994e-30] [ 4.84996710e-10 4.72150982e-29 9.37465988e-30] [-4.84996710e-10 -1.57383661e-29 0.00000000e+00] [-4.84996710e-10 0.00000000e+00 -7.61691115e-30] [ 4.84996710e-10 -7.86918303e-30 9.96057612e-30] [ 1.14893614e-27 -1.31189366e-09 -1.87493198e-29] [-3.44680841e-27 1.31189366e-09 0.00000000e+00] [ 1.14893614e-27 1.31189366e-09 -4.68732994e-29] [ 1.14893614e-27 -1.31189366e-09 4.68732994e-29] [ 0.00000000e+00 -1.31189366e-09 -7.49972791e-29] [-4.59574454e-27 1.31189366e-09 0.00000000e+00] [ 1.72340420e-27 1.31189366e-09 -2.81239796e-29] [ 2.29787227e-27 -1.31189366e-09 -5.62479593e-29] [ 2.29787227e-27 -1.31189366e-09 0.00000000e+00] [ 0.00000000e+00 1.31189366e-09 -3.74986395e-29] [-1.72340420e-27 1.31189366e-09 8.43719389e-29] [ 2.87234034e-28 -1.31189366e-09 0.00000000e+00] [ 3.44680841e-27 -1.31189366e-09 3.74986395e-29] [-1.14893614e-27 1.31189366e-09 -3.74986395e-29] [-8.61702102e-28 1.31189366e-09 3.74986395e-29] [-5.74468068e-28 -1.31189366e-09 -9.37465988e-30] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 4.62966794e-10] [-1.38211275e-09 1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 -1.45896166e-10 4.62966794e-10] [ 1.38211275e-09 1.45896166e-10 -4.62966794e-10] [-1.38211275e-09 -1.45896166e-10 -4.62966794e-10]] stress = [2.06152136e-10 4.60286099e-11 1.84184696e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.007958613965062 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.795813 0. 0. ] [0.33943093 0. 0. ] [0. 0.87612995 0. ] [0.43338116 0.18388263 0.49170251]] spacegroup = 70 cell = [[20.9372, 0, 0], [0, 15.2091, 0], [0, 0, 4.7747]] ========================================= Step Time Energy fmax BFGS: 0 19:53:58 -595.131517 4.4683 BFGS: 1 19:53:58 -600.776918 1.7713 BFGS: 2 19:53:59 -602.596336 1.9140 BFGS: 3 19:54:01 -604.685721 1.5387 BFGS: 4 19:54:03 -608.706562 10.3187 BFGS: 5 19:54:05 -608.747980 6.6659 BFGS: 6 19:54:09 -609.335726 5.4426 BFGS: 7 19:54:12 -612.634757 3.2202 BFGS: 8 19:54:14 -613.626117 1.0887 BFGS: 9 19:54:17 -613.826413 0.8664 BFGS: 10 19:54:18 -614.229527 0.7903 BFGS: 11 19:54:20 -614.454573 0.5651 BFGS: 12 19:54:24 -614.516906 0.4503 BFGS: 13 19:54:25 -614.532856 0.4897 BFGS: 14 19:54:26 -614.585355 0.5051 BFGS: 15 19:54:27 -614.615353 0.5783 BFGS: 16 19:54:29 -614.639713 0.4556 BFGS: 17 19:54:33 -614.666412 0.4181 BFGS: 18 19:54:37 -614.694674 0.3611 BFGS: 19 19:54:38 -614.724656 0.3211 BFGS: 20 19:54:38 -614.755762 0.3112 BFGS: 21 19:54:41 -614.787635 0.3107 BFGS: 22 19:54:42 -614.819919 0.3071 BFGS: 23 19:54:44 -614.852290 0.3011 BFGS: 24 19:54:47 -614.884448 0.2931 BFGS: 25 19:54:49 -614.916127 0.2837 BFGS: 26 19:54:51 -614.947088 0.2730 BFGS: 27 19:54:53 -614.977128 0.2652 BFGS: 28 19:54:55 -615.006073 0.2575 BFGS: 29 19:54:57 -615.033781 0.2472 BFGS: 30 19:55:00 -615.060134 0.2347 BFGS: 31 19:55:06 -615.085035 0.2207 BFGS: 32 19:55:07 -615.108405 0.2054 BFGS: 33 19:55:10 -615.130182 0.1891 BFGS: 34 19:55:12 -615.150311 0.1720 BFGS: 35 19:55:14 -615.168749 0.1544 BFGS: 36 19:55:17 -615.185460 0.1363 BFGS: 37 19:55:18 -615.200412 0.1219 BFGS: 38 19:55:25 -615.213577 0.1145 BFGS: 39 19:55:28 -615.224931 0.1071 BFGS: 40 19:55:31 -615.234450 0.0999 BFGS: 41 19:55:33 -615.242112 0.0928 BFGS: 42 19:55:34 -615.247898 0.0859 BFGS: 43 19:55:37 -615.251788 0.0795 BFGS: 44 19:55:39 -615.253775 0.0736 BFGS: 45 19:55:40 -615.254147 0.0728 BFGS: 46 19:55:40 -615.254354 0.0749 BFGS: 47 19:55:41 -615.255907 0.0850 BFGS: 48 19:55:43 -615.258434 0.0950 BFGS: 49 19:55:44 -615.261680 0.1024 BFGS: 50 19:55:47 -615.265527 0.1077 BFGS: 51 19:55:49 -615.269807 0.1137 BFGS: 52 19:55:49 -615.274384 0.1324 BFGS: 53 19:55:51 -615.279147 0.1479 BFGS: 54 19:55:52 -615.283993 0.1603 BFGS: 55 19:55:54 -615.288989 0.1692 BFGS: 56 19:55:55 -615.293945 0.1759 BFGS: 57 19:55:58 -615.298783 0.1801 BFGS: 58 19:56:01 -615.303457 0.1816 BFGS: 59 19:56:03 -615.307933 0.1806 BFGS: 60 19:56:05 -615.312176 0.1772 BFGS: 61 19:56:08 -615.316156 0.1713 BFGS: 62 19:56:10 -615.319840 0.1629 BFGS: 63 19:56:11 -615.323194 0.1519 BFGS: 64 19:56:12 -615.326182 0.1383 BFGS: 65 19:56:14 -615.328696 0.1223 BFGS: 66 19:56:15 -615.330739 0.1038 BFGS: 67 19:56:15 -615.332307 0.0823 BFGS: 68 19:56:16 -615.333403 0.0573 BFGS: 69 19:56:18 -615.334044 0.0265 BFGS: 70 19:56:19 -615.341009 0.0255 BFGS: 71 19:56:21 -615.334538 0.0316 BFGS: 72 19:56:22 -615.334546 0.0191 BFGS: 73 19:56:24 -615.334567 0.0201 BFGS: 74 19:56:25 -615.334630 0.0210 BFGS: 75 19:56:26 -615.341556 0.0241 BFGS: 76 19:56:28 -615.341708 0.0231 BFGS: 77 19:56:30 -615.342750 0.0430 BFGS: 78 19:56:32 -615.343533 0.0595 BFGS: 79 19:56:33 -615.344255 0.0663 BFGS: 80 19:56:35 -615.344953 0.0671 BFGS: 81 19:56:36 -615.345633 0.0638 BFGS: 82 19:56:37 -615.346294 0.0580 BFGS: 83 19:56:39 -615.346934 0.0506 BFGS: 84 19:56:40 -615.347550 0.0422 BFGS: 85 19:56:41 -615.348139 0.0334 BFGS: 86 19:56:43 -615.341826 0.0246 BFGS: 87 19:56:44 -615.342183 0.0212 BFGS: 88 19:56:45 -615.342473 0.0171 BFGS: 89 19:56:47 -615.342641 0.0147 BFGS: 90 19:56:48 -615.342623 0.0180 BFGS: 91 19:56:49 -615.342632 0.0134 BFGS: 92 19:56:50 -615.342670 0.0036 BFGS: 93 19:56:51 -615.342700 0.0007 BFGS: 94 19:56:51 -615.342710 0.0002 BFGS: 95 19:56:52 -615.342711 0.0001 BFGS: 96 19:56:53 -615.342711 0.0000 BFGS: 97 19:56:54 -615.342710 0.0000 BFGS: 98 19:56:55 -615.342710 0.0000 BFGS: 99 19:56:57 -615.342710 0.0000 BFGS: 100 19:56:58 -615.342710 0.0000 BFGS: 101 19:57:01 -615.342710 0.0000 BFGS: 102 19:57:03 -615.342710 0.0000 BFGS: 103 19:57:05 -615.342710 0.0000 Minimization converged after 103 steps. Maximum force component: 3.6611408727309905e-09 eV/Angstrom Maximum stress component: 1.0872000564011309e-10 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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.25000000e-01 1.25000000e-01 1.25000000e-01] [8.75000000e-01 8.75000000e-01 1.25000000e-01] [8.75000000e-01 1.25000000e-01 8.75000000e-01] [1.25000000e-01 8.75000000e-01 8.75000000e-01] [3.75000000e-01 3.75000000e-01 1.25000000e-01] [3.75000000e-01 1.25000000e-01 3.75000000e-01] [1.25000000e-01 3.75000000e-01 3.75000000e-01] [1.25000000e-01 6.25000000e-01 6.25000000e-01] [8.75000000e-01 3.75000000e-01 6.25000000e-01] [8.75000000e-01 6.25000000e-01 3.75000000e-01] [3.75000000e-01 8.75000000e-01 6.25000000e-01] [3.75000000e-01 6.25000000e-01 8.75000000e-01] [6.25000000e-01 1.25000000e-01 6.25000000e-01] [6.25000000e-01 8.75000000e-01 3.75000000e-01] [6.25000000e-01 3.75000000e-01 8.75000000e-01] [6.25000000e-01 6.25000000e-01 1.25000000e-01] [8.04655314e-01 0.00000000e+00 0.00000000e+00] [1.95344686e-01 0.00000000e+00 4.23706351e-33] [4.45344686e-01 2.50000000e-01 2.50000000e-01] [5.46553140e-02 2.50000000e-01 2.50000000e-01] [8.04655314e-01 5.00000000e-01 5.00000000e-01] [1.95344686e-01 5.00000000e-01 5.00000000e-01] [4.45344686e-01 7.50000000e-01 7.50000000e-01] [5.46553140e-02 7.50000000e-01 7.50000000e-01] [3.04655314e-01 1.29087578e-32 5.00000000e-01] [6.95344686e-01 3.87061224e-32 5.00000000e-01] [9.45344686e-01 2.50000000e-01 7.50000000e-01] [5.54655314e-01 2.50000000e-01 7.50000000e-01] [3.04655314e-01 5.00000000e-01 0.00000000e+00] [6.95344686e-01 5.00000000e-01 0.00000000e+00] [9.45344686e-01 7.50000000e-01 2.50000000e-01] [5.54655314e-01 7.50000000e-01 2.50000000e-01] [3.43500539e-01 0.00000000e+00 3.85185254e-34] [6.56499461e-01 6.11751596e-33 0.00000000e+00] [9.06499461e-01 2.50000000e-01 2.50000000e-01] [5.93500539e-01 2.50000000e-01 2.50000000e-01] [3.43500539e-01 5.00000000e-01 5.00000000e-01] [6.56499461e-01 5.00000000e-01 5.00000000e-01] [9.06499461e-01 7.50000000e-01 7.50000000e-01] [5.93500539e-01 7.50000000e-01 7.50000000e-01] [8.43500539e-01 0.00000000e+00 5.00000000e-01] [1.56499461e-01 0.00000000e+00 5.00000000e-01] [4.06499461e-01 2.50000000e-01 7.50000000e-01] [9.35005388e-02 2.50000000e-01 7.50000000e-01] [8.43500539e-01 5.00000000e-01 1.15556091e-32] [1.56499461e-01 5.00000000e-01 0.00000000e+00] [4.06499461e-01 7.50000000e-01 2.50000000e-01] [9.35005388e-02 7.50000000e-01 2.50000000e-01] [1.00000000e+00 8.53723949e-01 0.00000000e+00] [1.00000000e+00 1.46276051e-01 0.00000000e+00] [2.50000000e-01 3.96276051e-01 2.50000000e-01] [2.50000000e-01 1.03723949e-01 2.50000000e-01] [1.00000000e+00 3.53723949e-01 5.00000000e-01] [1.00000000e+00 6.46276051e-01 5.00000000e-01] [2.50000000e-01 8.96276051e-01 7.50000000e-01] [2.50000000e-01 6.03723949e-01 7.50000000e-01] [5.00000000e-01 8.53723949e-01 5.00000000e-01] [5.00000000e-01 1.46276051e-01 5.00000000e-01] [7.50000000e-01 3.96276051e-01 7.50000000e-01] [7.50000000e-01 1.03723949e-01 7.50000000e-01] [5.00000000e-01 3.53723949e-01 0.00000000e+00] [5.00000000e-01 6.46276051e-01 0.00000000e+00] [7.50000000e-01 8.96276051e-01 2.50000000e-01] [7.50000000e-01 6.03723949e-01 2.50000000e-01] [4.27533408e-01 1.88876575e-01 4.94854208e-01] [5.72466592e-01 8.11123425e-01 4.94854208e-01] [5.72466592e-01 1.88876575e-01 5.05145792e-01] [4.27533408e-01 8.11123425e-01 5.05145792e-01] [8.22466592e-01 6.11234252e-02 7.55145792e-01] [6.77533408e-01 4.38876575e-01 7.55145792e-01] [6.77533408e-01 6.11234252e-02 7.44854208e-01] [8.22466592e-01 4.38876575e-01 7.44854208e-01] [4.27533408e-01 6.88876575e-01 9.94854208e-01] [5.72466592e-01 3.11123425e-01 9.94854208e-01] [5.72466592e-01 6.88876575e-01 5.14579215e-03] [4.27533408e-01 3.11123425e-01 5.14579215e-03] [8.22466592e-01 5.61123425e-01 2.55145792e-01] [6.77533408e-01 9.38876575e-01 2.55145792e-01] [6.77533408e-01 5.61123425e-01 2.44854208e-01] [8.22466592e-01 9.38876575e-01 2.44854208e-01] [9.27533408e-01 1.88876575e-01 9.94854208e-01] [7.24665915e-02 8.11123425e-01 9.94854208e-01] [7.24665915e-02 1.88876575e-01 5.14579215e-03] [9.27533408e-01 8.11123425e-01 5.14579215e-03] [3.22466592e-01 6.11234252e-02 2.55145792e-01] [1.77533408e-01 4.38876575e-01 2.55145792e-01] [1.77533408e-01 6.11234252e-02 2.44854208e-01] [3.22466592e-01 4.38876575e-01 2.44854208e-01] [9.27533408e-01 6.88876575e-01 4.94854208e-01] [7.24665915e-02 3.11123425e-01 4.94854208e-01] [7.24665915e-02 6.88876575e-01 5.05145792e-01] [9.27533408e-01 3.11123425e-01 5.05145792e-01] [3.22466592e-01 5.61123425e-01 7.55145792e-01] [1.77533408e-01 9.38876575e-01 7.55145792e-01] [1.77533408e-01 5.61123425e-01 7.44854208e-01] [3.22466592e-01 9.38876575e-01 7.44854208e-01]] cellpar = Cell([21.155810816582754, 15.585435096236292, 4.872995742300163]) forces = [[ 2.13619099e-27 0.00000000e+00 1.23011707e-27] [-4.00535810e-28 1.77044262e-27 0.00000000e+00] [-4.80642972e-27 -1.77044262e-27 -3.69035120e-28] [-4.27238197e-27 1.57372678e-27 4.92046827e-28] [-4.53940584e-27 -5.90147541e-28 -2.46023413e-27] [-2.95395160e-27 -1.03275820e-27 -6.76564387e-28] [-3.20428648e-27 0.00000000e+00 9.84093653e-28] [ 0.00000000e+00 1.57372678e-27 -1.96818731e-27] [-2.46997083e-27 2.54962180e-27 -6.15058533e-28] [ 5.34047746e-28 -3.93431694e-27 7.38070240e-28] [-6.17492707e-27 0.00000000e+00 -1.10710536e-27] [ 2.13619099e-27 1.57372678e-27 4.92046827e-28] [-8.01071619e-28 -1.77044262e-27 1.38388170e-27] [-4.53940584e-27 1.57372678e-27 5.22799753e-28] [-3.20428648e-27 5.90147541e-28 1.72216389e-27] [-3.73833422e-27 3.14745355e-27 0.00000000e+00] [-6.85281789e-10 -4.91789618e-29 2.30646950e-29] [ 6.85281789e-10 2.45894809e-28 -7.68823166e-30] [ 6.85281789e-10 -1.10652664e-28 -2.49867529e-29] [-6.85281789e-10 2.45894809e-28 3.84411583e-30] [-6.85281789e-10 -9.83579235e-29 2.69088108e-29] [ 6.85281789e-10 1.47536885e-28 1.53764633e-29] [ 6.85281789e-10 6.14737022e-29 -9.61028958e-30] [-6.85281789e-10 -2.45894809e-28 1.44154344e-29] [-6.85281789e-10 1.96715847e-28 0.00000000e+00] [ 6.85281789e-10 -2.95073771e-28 -2.30646950e-29] [ 6.85281789e-10 2.95073771e-28 7.68823166e-30] [-6.85281789e-10 9.83579235e-29 -1.53764633e-29] [-6.85281789e-10 -2.95073771e-28 3.07529267e-29] [ 6.85281789e-10 -9.83579235e-29 1.53764633e-29] [ 6.85281789e-10 -1.96715847e-28 -1.53764633e-29] [-6.85281789e-10 -9.83579235e-29 4.22852742e-29] [-5.76777501e-10 1.47536885e-28 3.45970425e-29] [ 5.76777501e-10 -2.45894809e-28 0.00000000e+00] [ 5.76777501e-10 4.42610656e-28 3.84411583e-30] [-5.76777501e-10 4.91789618e-29 0.00000000e+00] [-5.76777501e-10 -4.91789618e-29 -3.84411583e-30] [ 5.76777501e-10 4.91789618e-29 7.68823166e-30] [ 5.76777501e-10 3.44252732e-28 -3.84411583e-30] [-5.76777501e-10 -4.91789618e-29 0.00000000e+00] [-5.76777501e-10 -1.96715847e-28 0.00000000e+00] [ 5.76777501e-10 -9.83579235e-29 3.84411583e-30] [ 5.76777501e-10 1.90568477e-28 7.68823166e-30] [-5.76777501e-10 -3.87284324e-28 -5.76617375e-30] [-5.76777501e-10 -1.96715847e-28 0.00000000e+00] [ 5.76777501e-10 2.95073771e-28 0.00000000e+00] [ 5.76777501e-10 -2.82779030e-28 0.00000000e+00] [-5.76777501e-10 1.90568477e-28 -1.92205792e-30] [-5.34047746e-28 1.55426958e-09 1.15323475e-29] [-3.20428648e-27 -1.55426958e-09 7.68823166e-30] [-8.01071619e-28 -1.55426958e-09 -7.68823166e-30] [ 1.60214324e-27 1.55426958e-09 -3.84411583e-30] [-2.67023873e-28 1.55426958e-09 7.68823166e-30] [-1.86916711e-27 -1.55426958e-09 0.00000000e+00] [-5.34047746e-28 -1.55426958e-09 -1.15323475e-29] [ 8.01071619e-28 1.55426958e-09 -7.68823166e-30] [ 1.60214324e-27 1.55426958e-09 -7.68823166e-30] [-5.34047746e-28 -1.55426958e-09 0.00000000e+00] [ 1.33511937e-27 -1.55426958e-09 0.00000000e+00] [ 6.67559683e-28 1.55426958e-09 -3.84411583e-30] [ 1.06809549e-27 1.55426958e-09 0.00000000e+00] [-5.34047746e-28 -1.55426958e-09 0.00000000e+00] [-1.60214324e-27 -1.55426958e-09 7.68823166e-30] [ 8.01071619e-28 1.55426958e-09 0.00000000e+00] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09] [-3.66114087e-09 1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [ 3.66114087e-09 -1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 1.07849223e-09 -1.04038673e-09] [-3.66114087e-09 -1.07849223e-09 1.04038673e-09] [ 3.66114087e-09 1.07849223e-09 1.04038673e-09]] stress = [-1.08720006e-10 -1.90816096e-11 9.73344055e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.313813279531843 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0 Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 1