element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: AB3C_mC60_15_cf_e4f_ef Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y2', 'y3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.9381', '0.58022633', '0.88992386', '68.7243', '0.64224576', '0.15998367', '0.58736331', '0.26068516', '0.00102159', '0.62777594', '0.09569984', '0.40375269', '0.72911977', '0.10105419', '0.11269278', '0.6116703', '0.80619913', '0.2522659', '0.54989768', '0.55625788', '0.10542368', '0.62791414', '0.047113149', '0.25549728'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.3383849 0.01068516 0.00102159] [0. 0.39224576 0.25 ] [0.78152863 0.84569984 0.40375269] [0.59181255 0.85105419 0.11269278] [0.6139362 0.55619913 0.2522659 ] [0.40532136 0.30625788 0.10542368] [0. 0.90998367 0.25 ] [0.63341142 0.79711315 0.25549728]] spacegroup = 15 cell = [[11.9381, 0, 0], [0, 6.9268, 0], [-8.0831344858412, 0, 9.8999610794085]] ========================================= Step Time Energy fmax BFGS: 0 16:32:23 -400.493312 19.146289 BFGS: 1 16:32:23 -400.025326 3.511904 BFGS: 2 16:32:23 -400.595669 2.560363 BFGS: 3 16:32:23 -400.924337 1.919316 BFGS: 4 16:32:23 -401.278981 1.073724 BFGS: 5 16:32:23 -401.437620 1.385842 BFGS: 6 16:32:23 -401.474615 1.617914 BFGS: 7 16:32:23 -401.544414 0.798197 BFGS: 8 16:32:23 -401.559368 0.490541 BFGS: 9 16:32:23 -401.578420 0.499877 BFGS: 10 16:32:23 -401.632972 0.523185 BFGS: 11 16:32:23 -401.681945 0.533529 BFGS: 12 16:32:23 -401.726490 0.533021 BFGS: 13 16:32:23 -401.767160 0.527476 BFGS: 14 16:32:23 -401.804418 0.518125 BFGS: 15 16:32:23 -401.838831 0.506389 BFGS: 16 16:32:24 -401.870936 0.492889 BFGS: 17 16:32:24 -401.901215 0.478088 BFGS: 18 16:32:24 -401.930073 0.462282 BFGS: 19 16:32:24 -401.957838 0.445696 BFGS: 20 16:32:24 -401.984769 0.428507 BFGS: 21 16:32:24 -402.011061 0.410872 BFGS: 22 16:32:24 -402.036860 0.392929 BFGS: 23 16:32:24 -402.062264 0.374801 BFGS: 24 16:32:24 -402.087335 0.356585 BFGS: 25 16:32:24 -402.112103 0.338354 BFGS: 26 16:32:24 -402.136572 0.320156 BFGS: 27 16:32:24 -402.160727 0.302020 BFGS: 28 16:32:24 -402.184541 0.283959 BFGS: 29 16:32:24 -402.207974 0.265980 BFGS: 30 16:32:25 -402.230982 0.248089 BFGS: 31 16:32:25 -402.253517 0.230279 BFGS: 32 16:32:25 -402.275512 0.230132 BFGS: 33 16:32:25 -402.296843 0.242082 BFGS: 34 16:32:25 -402.317523 0.253130 BFGS: 35 16:32:25 -402.337506 0.264233 BFGS: 36 16:32:25 -402.356737 0.275143 BFGS: 37 16:32:25 -402.375167 0.285983 BFGS: 38 16:32:25 -402.392747 0.296703 BFGS: 39 16:32:25 -402.409438 0.307317 BFGS: 40 16:32:26 -402.425202 0.317805 BFGS: 41 16:32:26 -402.440020 0.328151 BFGS: 42 16:32:26 -402.453884 0.338339 BFGS: 43 16:32:26 -402.467016 0.345022 BFGS: 44 16:32:26 -402.478941 0.355560 BFGS: 45 16:32:26 -402.489924 0.366146 BFGS: 46 16:32:26 -402.500264 0.375972 BFGS: 47 16:32:26 -402.510505 0.384497 BFGS: 48 16:32:26 -402.521694 0.391662 BFGS: 49 16:32:26 -402.534264 0.394553 BFGS: 50 16:32:26 -402.547480 0.392319 BFGS: 51 16:32:26 -402.562148 0.388209 BFGS: 52 16:32:27 -402.578063 0.376154 BFGS: 53 16:32:27 -402.500131 0.394954 BFGS: 54 16:32:27 -402.514730 0.378686 BFGS: 55 16:32:27 -402.529443 0.361265 BFGS: 56 16:32:27 -402.496364 0.359702 BFGS: 57 16:32:27 -402.509671 0.342381 BFGS: 58 16:32:27 -402.523823 0.325052 BFGS: 59 16:32:27 -402.538623 0.308743 BFGS: 60 16:32:27 -402.553795 0.293859 BFGS: 61 16:32:27 -402.569042 0.280698 BFGS: 62 16:32:27 -402.584142 0.269172 BFGS: 63 16:32:27 -402.598846 0.256673 BFGS: 64 16:32:27 -402.613380 0.248238 BFGS: 65 16:32:28 -402.627465 0.240498 BFGS: 66 16:32:28 -402.641092 0.230519 BFGS: 67 16:32:28 -402.654437 0.223542 BFGS: 68 16:32:28 -402.667339 0.216891 BFGS: 69 16:32:28 -402.679861 0.210074 BFGS: 70 16:32:28 -402.692002 0.203218 BFGS: 71 16:32:28 -402.703764 0.196178 BFGS: 72 16:32:28 -402.715133 0.188922 BFGS: 73 16:32:29 -402.726099 0.178194 BFGS: 74 16:32:29 -402.736853 0.172484 BFGS: 75 16:32:29 -402.746965 0.165248 BFGS: 76 16:32:29 -402.756545 0.157059 BFGS: 77 16:32:29 -402.765601 0.148400 BFGS: 78 16:32:29 -402.774118 0.139262 BFGS: 79 16:32:29 -402.782067 0.129657 BFGS: 80 16:32:30 -402.789411 0.119555 BFGS: 81 16:32:30 -402.796106 0.108914 BFGS: 82 16:32:30 -402.802102 0.097675 BFGS: 83 16:32:30 -402.807339 0.085744 BFGS: 84 16:32:30 -402.811751 0.072967 BFGS: 85 16:32:30 -402.815255 0.059033 BFGS: 86 16:32:30 -402.817755 0.045321 BFGS: 87 16:32:30 -402.819056 0.052168 BFGS: 88 16:32:30 -402.820597 0.053765 BFGS: 89 16:32:30 -402.822145 0.044678 BFGS: 90 16:32:30 -402.823149 0.034060 BFGS: 91 16:32:30 -402.824036 0.028523 BFGS: 92 16:32:31 -402.825198 0.026790 BFGS: 93 16:32:31 -402.826606 0.026396 BFGS: 94 16:32:31 -402.827579 0.026144 BFGS: 95 16:32:31 -402.827919 0.019948 BFGS: 96 16:32:31 -402.828189 0.015292 BFGS: 97 16:32:31 -402.828383 0.013513 BFGS: 98 16:32:31 -402.828648 0.016136 BFGS: 99 16:32:31 -402.828782 0.014057 BFGS: 100 16:32:31 -402.828866 0.011683 BFGS: 101 16:32:31 -402.828928 0.008416 BFGS: 102 16:32:31 -402.828971 0.005805 BFGS: 103 16:32:31 -402.828998 0.006153 BFGS: 104 16:32:32 -402.829033 0.005987 BFGS: 105 16:32:32 -402.829092 0.005985 BFGS: 106 16:32:32 -402.829175 0.005746 BFGS: 107 16:32:32 -402.829236 0.005716 BFGS: 108 16:32:32 -402.829257 0.005758 BFGS: 109 16:32:32 -402.829259 0.005778 BFGS: 110 16:32:32 -402.829247 0.005739 BFGS: 111 16:32:32 -402.829224 0.005672 BFGS: 112 16:32:32 -402.829203 0.005609 BFGS: 113 16:32:32 -402.829193 0.005545 BFGS: 114 16:32:32 -402.829196 0.005384 BFGS: 115 16:32:32 -402.829222 0.004978 BFGS: 116 16:32:32 -402.829285 0.005218 BFGS: 117 16:32:32 -402.829372 0.005370 BFGS: 118 16:32:32 -402.829442 0.005974 BFGS: 119 16:32:32 -402.829481 0.005441 BFGS: 120 16:32:32 -402.829500 0.003985 BFGS: 121 16:32:33 -402.829501 0.003550 BFGS: 122 16:32:33 -402.829489 0.002307 BFGS: 123 16:32:33 -402.829480 0.002277 BFGS: 124 16:32:33 -402.829479 0.001775 BFGS: 125 16:32:33 -402.829482 0.000999 BFGS: 126 16:32:33 -402.829487 0.000615 BFGS: 127 16:32:33 -402.829490 0.000663 BFGS: 128 16:32:33 -402.829491 0.000522 BFGS: 129 16:32:33 -402.829492 0.000318 BFGS: 130 16:32:33 -402.829492 0.000253 BFGS: 131 16:32:33 -402.829492 0.000122 BFGS: 132 16:32:33 -402.829491 0.000092 BFGS: 133 16:32:33 -402.829491 0.000066 BFGS: 134 16:32:33 -402.829490 0.000058 BFGS: 135 16:32:33 -402.829490 0.000047 BFGS: 136 16:32:33 -402.829490 0.000045 BFGS: 137 16:32:33 -402.829490 0.000047 BFGS: 138 16:32:33 -402.829490 0.000047 BFGS: 139 16:32:34 -402.829490 0.000045 BFGS: 140 16:32:34 -402.829490 0.000047 BFGS: 141 16:32:34 -402.829490 0.000049 BFGS: 142 16:32:34 -402.829490 0.000052 BFGS: 143 16:32:34 -402.829490 0.000063 BFGS: 144 16:32:34 -402.829490 0.000072 BFGS: 145 16:32:34 -402.829490 0.000080 BFGS: 146 16:32:34 -402.829489 0.000100 BFGS: 147 16:32:34 -402.829489 0.000096 BFGS: 148 16:32:34 -402.829489 0.000093 BFGS: 149 16:32:34 -402.829489 0.000086 BFGS: 150 16:32:34 -402.829490 0.000040 BFGS: 151 16:32:34 -402.829490 0.000009 BFGS: 152 16:32:34 -402.829490 0.000006 BFGS: 153 16:32:34 -402.829490 0.000004 BFGS: 154 16:32:34 -402.829490 0.000003 BFGS: 155 16:32:34 -402.829490 0.000001 BFGS: 156 16:32:34 -402.829490 0.000000 BFGS: 157 16:32:34 -402.829490 0.000000 BFGS: 158 16:32:34 -402.829490 0.000000 BFGS: 159 16:32:35 -402.829490 0.000000 BFGS: 160 16:32:35 -402.829489 0.000015 BFGS: 161 16:32:35 -402.829490 0.000000 BFGS: 162 16:32:35 -402.829490 0.000000 BFGS: 163 16:32:35 -402.829490 0.000000 BFGS: 164 16:32:35 -402.829490 0.000000 BFGS: 165 16:32:35 -402.829490 0.000001 BFGS: 166 16:32:35 -402.829490 0.000000 BFGS: 167 16:32:35 -402.829490 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4740 16:36:25 -402.829490 0.000000 BFGS: 4741 16:36:25 -402.829490 0.000001 BFGS: 4742 16:36:25 -402.829490 0.000000 BFGS: 4743 16:36:25 -402.829490 0.000000 BFGS: 4744 16:36:25 -402.829490 0.000000 BFGS: 4745 16:36:25 -402.829490 0.000000 BFGS: 4746 16:36:26 -402.829490 0.000000 BFGS: 4747 16:36:26 -402.829490 0.000000 BFGS: 4748 16:36:26 -402.829490 0.000000 BFGS: 4749 16:36:26 -402.829490 0.000000 BFGS: 4750 16:36:26 -402.829490 0.000000 BFGS: 4751 16:36:26 -402.829490 0.000000 BFGS: 4752 16:36:26 -402.829490 0.000001 BFGS: 4753 16:36:26 -402.829490 0.000000 BFGS: 4754 16:36:26 -402.829490 0.000000 BFGS: 4755 16:36:26 -402.829490 0.000000 BFGS: 4756 16:36:26 -402.829490 0.000000 BFGS: 4757 16:36:26 -402.829490 0.000001 BFGS: 4758 16:36:26 -402.829490 0.000000 BFGS: 4759 16:36:26 -402.829490 0.000000 BFGS: 4760 16:36:26 -402.829490 0.000000 BFGS: 4761 16:36:26 -402.829490 0.000000 BFGS: 4762 16:36:26 -402.829490 0.000000 BFGS: 4763 16:36:26 -402.829490 0.000000 BFGS: 4764 16:36:26 -402.829490 0.000000 BFGS: 4765 16:36:26 -402.829490 0.000000 Minimization converged after 4765 steps. Maximum force component: 6.5248075146987525e-09 eV/Angstrom Maximum stress component: 7.43553724004627e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', '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'] basis = [[0.00000000e+00 4.91329399e-33 3.54967283e-32] [3.68370890e-15 2.14204006e-32 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [3.35179550e-01 3.39001171e-03 9.99945559e-01] [6.64820450e-01 3.39001171e-03 5.00054441e-01] [8.35179550e-01 5.03390012e-01 9.99945559e-01] [1.64820450e-01 5.03390012e-01 5.00054441e-01] [6.64820450e-01 9.96609988e-01 5.44410190e-05] [3.35179550e-01 9.96609988e-01 4.99945559e-01] [1.64820450e-01 4.96609988e-01 5.44410190e-05] [8.35179550e-01 4.96609988e-01 4.99945559e-01] [1.88061681e-15 3.94176408e-01 2.50000000e-01] [5.00000000e-01 8.94176408e-01 2.50000000e-01] [4.34287814e-15 6.05823592e-01 7.50000000e-01] [5.00000000e-01 1.05823592e-01 7.50000000e-01] [7.83212718e-01 8.46550242e-01 4.02686850e-01] [2.16787282e-01 8.46550242e-01 9.73131497e-02] [2.83212718e-01 3.46550242e-01 4.02686850e-01] [7.16787282e-01 3.46550242e-01 9.73131497e-02] [2.16787282e-01 1.53449758e-01 5.97313150e-01] [7.83212718e-01 1.53449758e-01 9.02686850e-01] [7.16787282e-01 6.53449758e-01 5.97313150e-01] [2.83212718e-01 6.53449758e-01 9.02686850e-01] [5.99896358e-01 8.55702313e-01 1.14773514e-01] [4.00103642e-01 8.55702313e-01 3.85226486e-01] [9.98963584e-02 3.55702313e-01 1.14773514e-01] [9.00103642e-01 3.55702313e-01 3.85226486e-01] [4.00103642e-01 1.44297687e-01 8.85226486e-01] [5.99896358e-01 1.44297687e-01 6.14773514e-01] [9.00103642e-01 6.44297687e-01 8.85226486e-01] [9.98963584e-02 6.44297687e-01 6.14773514e-01] [6.13959442e-01 5.52354397e-01 2.49343805e-01] [3.86040558e-01 5.52354397e-01 2.50656195e-01] [1.13959442e-01 5.23543974e-02 2.49343805e-01] [8.86040558e-01 5.23543974e-02 2.50656195e-01] [3.86040558e-01 4.47645603e-01 7.50656195e-01] [6.13959442e-01 4.47645603e-01 7.49343805e-01] [8.86040558e-01 9.47645603e-01 7.50656195e-01] [1.13959442e-01 9.47645603e-01 7.49343805e-01] [4.07124133e-01 2.90467087e-01 1.08215703e-01] [5.92875867e-01 2.90467087e-01 3.91784297e-01] [9.07124133e-01 7.90467087e-01 1.08215703e-01] [9.28758667e-02 7.90467087e-01 3.91784297e-01] [5.92875867e-01 7.09532913e-01 8.91784297e-01] [4.07124133e-01 7.09532913e-01 6.08215703e-01] [9.28758667e-02 2.09532913e-01 8.91784297e-01] [9.07124133e-01 2.09532913e-01 6.08215703e-01] [1.88059965e-15 8.94688485e-01 2.50000000e-01] [5.00000000e-01 3.94688485e-01 2.50000000e-01] [4.26534353e-15 1.05311515e-01 7.50000000e-01] [5.00000000e-01 6.05311515e-01 7.50000000e-01] [6.39660918e-01 8.02267909e-01 2.55785136e-01] [3.60339082e-01 8.02267909e-01 2.44214864e-01] [1.39660918e-01 3.02267909e-01 2.55785136e-01] [8.60339082e-01 3.02267909e-01 2.44214864e-01] [3.60339082e-01 1.97732091e-01 7.44214864e-01] [6.39660918e-01 1.97732091e-01 7.55785136e-01] [8.60339082e-01 6.97732091e-01 7.44214864e-01] [1.39660918e-01 6.97732091e-01 7.55785136e-01]] cellpar = Cell([[11.452716842238193, 6.946204071696845e-19, 0.06958618476065681], [3.9275235788396465e-19, 6.617450648974286, 1.140161004761698e-17], [-7.696405655729792, 1.5974404816890558e-17, 10.230460090962096]]) forces = [[ 5.92091583e-25 -1.06910681e-26 3.59752143e-27] [-1.26905131e-45 -2.13821363e-26 -3.68405890e-44] [-6.93940638e-25 -3.20732044e-26 5.27103630e-25] [ 2.49871951e-25 -8.34835131e-43 -5.29801771e-25] [ 6.05258471e-09 -3.96097640e-09 -5.64914338e-09] [-6.05258471e-09 -3.96097640e-09 5.64914338e-09] [ 6.05258471e-09 -3.96097640e-09 -5.64914338e-09] [-6.05258471e-09 -3.96097640e-09 5.64914338e-09] [-6.05258471e-09 3.96097640e-09 5.64914338e-09] [ 6.05258471e-09 3.96097640e-09 -5.64914338e-09] [-6.05258471e-09 3.96097640e-09 5.64914338e-09] [ 6.05258471e-09 3.96097640e-09 -5.64914338e-09] [ 3.04562170e-28 5.13154177e-09 8.84144686e-27] [ 3.04562170e-28 5.13154177e-09 8.84144686e-27] [-3.04562170e-28 -5.13154177e-09 -8.84144686e-27] [-3.41311566e-27 -5.13154177e-09 -4.70939694e-27] [-3.79643109e-09 3.40243783e-09 -3.85990648e-09] [ 3.79643109e-09 3.40243783e-09 3.85990648e-09] [-3.79643109e-09 3.40243783e-09 -3.85990648e-09] [ 3.79643109e-09 3.40243783e-09 3.85990648e-09] [ 3.79643109e-09 -3.40243783e-09 3.85990648e-09] [-3.79643109e-09 -3.40243783e-09 -3.85990648e-09] [ 3.79643109e-09 -3.40243783e-09 3.85990648e-09] [-3.79643109e-09 -3.40243783e-09 -3.85990648e-09] [-2.67327933e-09 -3.06378942e-09 -6.52480751e-09] [ 2.67327933e-09 -3.06378942e-09 6.52480751e-09] [-2.67327933e-09 -3.06378942e-09 -6.52480751e-09] [ 2.67327933e-09 -3.06378942e-09 6.52480751e-09] [ 2.67327933e-09 3.06378942e-09 6.52480751e-09] [-2.67327933e-09 3.06378942e-09 -6.52480751e-09] [ 2.67327933e-09 3.06378942e-09 6.52480751e-09] [-2.67327933e-09 3.06378942e-09 -6.52480751e-09] [ 2.39157333e-09 -2.05402775e-09 -1.33311683e-09] [-2.39157333e-09 -2.05402775e-09 1.33311683e-09] [ 2.39157333e-09 -2.05402775e-09 -1.33311683e-09] [-2.39157333e-09 -2.05402775e-09 1.33311683e-09] [-2.39157333e-09 2.05402775e-09 1.33311683e-09] [ 2.39157333e-09 2.05402775e-09 -1.33311683e-09] [-2.39157333e-09 2.05402775e-09 1.33311683e-09] [ 2.39157333e-09 2.05402775e-09 -1.33311683e-09] [-3.16090692e-09 -1.91148930e-09 -8.90164008e-10] [ 3.16090692e-09 -1.91148930e-09 8.90164008e-10] [-3.16090692e-09 -1.91148930e-09 -8.90164008e-10] [ 3.16090692e-09 -1.91148930e-09 8.90164008e-10] [ 3.16090692e-09 1.91148930e-09 8.90164008e-10] [-3.16090692e-09 1.91148930e-09 -8.90164008e-10] [ 3.16090692e-09 1.91148930e-09 8.90164008e-10] [-3.16090692e-09 1.91148930e-09 -8.90164008e-10] [ 1.61012347e-28 2.71288317e-09 4.67419216e-27] [ 1.61012347e-28 2.71288317e-09 4.67419216e-27] [-1.61012347e-28 -2.71288317e-09 -4.67419216e-27] [-1.61012347e-28 -2.71288317e-09 -4.67419216e-27] [ 6.31243636e-09 2.51666223e-09 2.41584529e-09] [-6.31243636e-09 2.51666223e-09 -2.41584529e-09] [ 6.31243636e-09 2.51666223e-09 2.41584529e-09] [-6.31243636e-09 2.51666223e-09 -2.41584529e-09] [-6.31243636e-09 -2.51666223e-09 -2.41584529e-09] [ 6.31243636e-09 -2.51666223e-09 2.41584529e-09] [-6.31243636e-09 -2.51666223e-09 -2.41584529e-09] [ 6.31243636e-09 -2.51666223e-09 2.41584529e-09]] stress = [-4.93693898e-10 -6.73710937e-10 -7.43553724e-10 -1.51370253e-29 1.43679453e-11 1.84371305e-29] energy per atom = -6.612394520146717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is AB3C_mC60_15_cf_e4f_ef, while relaxed is AB3C_mC60_15_af_e4f_ef. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.