element(s): ['Ca', 'O', 'Si'] AFLOW prototype label: A2B4C_mP28_14_2e_4e_e Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.8991', '0.47067625', '0.94183315', '154.3584', '0.24297983', '0.65472244', '0.73408468', '0.25702596', '0.089305958', '0.56129139', '0.12158544', '0.95112095', '0.72065888', '0.49193301', '0.20152263', '0.1551215', '0.074114535', '0.39067899', '0.70372689', '0.36433237', '0.26748931', '0.82538496', '0.25958703', '0.18674694', '0.84694729'] 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', 'Si'] representative atom coordinates = [[0.75702017 0.65472244 0.50889515] [0.74297404 0.08930596 0.69573457] [0.87841456 0.95112095 0.40092656] [0.50806699 0.20152263 0.33681151] [0.92588547 0.39067899 0.37038764] [0.63566763 0.26748931 0.53894741] [0.74041297 0.18674694 0.41263974]] spacegroup = 14 cell = [[5.6061, 0, 0], [0, 6.0713, 0], [1.1269210197829, 0, 12.096420563752]] ========================================= Step Time Energy fmax BFGS: 0 13:24:24 -185.225632 1.4528 BFGS: 1 13:24:24 -185.453389 0.7544 BFGS: 2 13:24:24 -185.604241 0.5915 BFGS: 3 13:24:24 -185.693460 0.7684 BFGS: 4 13:24:24 -185.773063 0.4547 BFGS: 5 13:24:24 -185.912747 0.9050 BFGS: 6 13:24:24 -186.005038 0.6226 BFGS: 7 13:24:24 -186.055964 0.5277 BFGS: 8 13:24:24 -186.146694 0.7914 BFGS: 9 13:24:24 -186.211544 0.4969 BFGS: 10 13:24:25 -186.244002 0.4317 BFGS: 11 13:24:25 -186.266270 0.2336 BFGS: 12 13:24:25 -186.285754 0.3401 BFGS: 13 13:24:25 -186.298326 0.3122 BFGS: 14 13:24:25 -186.305203 0.1317 BFGS: 15 13:24:25 -186.310023 0.1471 BFGS: 16 13:24:25 -186.316102 0.2057 BFGS: 17 13:24:26 -186.321457 0.1825 BFGS: 18 13:24:26 -186.328053 0.1372 BFGS: 19 13:24:26 -186.331085 0.1212 BFGS: 20 13:24:27 -186.337577 0.1464 BFGS: 21 13:24:27 -186.344808 0.2619 BFGS: 22 13:24:27 -186.350015 0.2450 BFGS: 23 13:24:27 -186.363489 0.1701 BFGS: 24 13:24:27 -186.374838 0.2114 BFGS: 25 13:24:28 -186.385774 0.2469 BFGS: 26 13:24:28 -186.396607 0.2655 BFGS: 27 13:24:28 -186.407444 0.2791 BFGS: 28 13:24:28 -186.417856 0.3000 BFGS: 29 13:24:28 -186.429574 0.2995 BFGS: 30 13:24:28 -186.440190 0.3581 BFGS: 31 13:24:28 -186.451573 0.3524 BFGS: 32 13:24:28 -186.463003 0.3650 BFGS: 33 13:24:29 -186.475389 0.3346 BFGS: 34 13:24:29 -186.488175 0.3161 BFGS: 35 13:24:29 -186.501286 0.2750 BFGS: 36 13:24:29 -186.514322 0.2261 BFGS: 37 13:24:29 -186.527299 0.2113 BFGS: 38 13:24:29 -186.538902 0.2300 BFGS: 39 13:24:29 -186.551278 0.2092 BFGS: 40 13:24:30 -186.560134 0.2394 BFGS: 41 13:24:30 -186.574172 0.4315 BFGS: 42 13:24:30 -186.588597 0.3229 BFGS: 43 13:24:30 -186.608772 0.2736 BFGS: 44 13:24:30 -186.622124 0.2221 BFGS: 45 13:24:30 -186.645709 0.3383 BFGS: 46 13:24:30 -186.662343 0.4117 BFGS: 47 13:24:31 -186.677355 0.4416 BFGS: 48 13:24:31 -186.692180 0.4492 BFGS: 49 13:24:31 -186.706937 0.4459 BFGS: 50 13:24:31 -186.721647 0.4351 BFGS: 51 13:24:31 -186.736362 0.4133 BFGS: 52 13:24:31 -186.750315 0.3890 BFGS: 53 13:24:32 -186.763891 0.3515 BFGS: 54 13:24:32 -186.776573 0.3063 BFGS: 55 13:24:32 -186.789375 0.2324 BFGS: 56 13:24:32 -186.799289 0.1830 BFGS: 57 13:24:32 -186.811611 0.2185 BFGS: 58 13:24:32 -186.818763 0.1540 BFGS: 59 13:24:32 -186.831835 0.3160 BFGS: 60 13:24:32 -186.847562 0.2772 BFGS: 61 13:24:32 -186.865316 0.1917 BFGS: 62 13:24:32 -186.875623 0.1431 BFGS: 63 13:24:32 -186.883499 0.1441 BFGS: 64 13:24:33 -186.889277 0.1515 BFGS: 65 13:24:33 -186.894629 0.1633 BFGS: 66 13:24:33 -186.903257 0.1393 BFGS: 67 13:24:33 -186.907966 0.1436 BFGS: 68 13:24:33 -186.912586 0.1632 BFGS: 69 13:24:33 -186.921347 0.1567 BFGS: 70 13:24:33 -186.928843 0.1490 BFGS: 71 13:24:33 -186.934878 0.1453 BFGS: 72 13:24:34 -186.938429 0.1365 BFGS: 73 13:24:34 -186.942105 0.1130 BFGS: 74 13:24:34 -186.946573 0.1186 BFGS: 75 13:24:34 -186.952080 0.1236 BFGS: 76 13:24:34 -186.957605 0.0980 BFGS: 77 13:24:34 -186.962368 0.1090 BFGS: 78 13:24:34 -186.966558 0.1303 BFGS: 79 13:24:34 -186.970823 0.1647 BFGS: 80 13:24:34 -186.975574 0.2022 BFGS: 81 13:24:34 -186.980544 0.2387 BFGS: 82 13:24:34 -186.985837 0.2715 BFGS: 83 13:24:34 -186.991042 0.3104 BFGS: 84 13:24:34 -186.996603 0.3366 BFGS: 85 13:24:34 -187.002108 0.3704 BFGS: 86 13:24:34 -186.970147 0.4026 BFGS: 87 13:24:34 -186.985231 0.4197 BFGS: 88 13:24:34 -186.997462 0.4214 BFGS: 89 13:24:35 -187.009732 0.3834 BFGS: 90 13:24:35 -187.020735 0.3239 BFGS: 91 13:24:35 -187.029764 0.2600 BFGS: 92 13:24:35 -187.037705 0.2543 BFGS: 93 13:24:35 -187.046199 0.1917 BFGS: 94 13:24:35 -187.052816 0.1702 BFGS: 95 13:24:35 -187.058039 0.1606 BFGS: 96 13:24:35 -187.064758 0.1022 BFGS: 97 13:24:35 -187.070418 0.1012 BFGS: 98 13:24:35 -187.077040 0.1391 BFGS: 99 13:24:35 -187.082897 0.1532 BFGS: 100 13:24:35 -187.090312 0.1420 BFGS: 101 13:24:35 -187.097371 0.1214 BFGS: 102 13:24:35 -187.104291 0.1017 BFGS: 103 13:24:35 -187.110358 0.0925 BFGS: 104 13:24:35 -187.115012 0.0888 BFGS: 105 13:24:35 -187.117600 0.0681 BFGS: 106 13:24:35 -187.119709 0.0815 BFGS: 107 13:24:35 -187.121301 0.0812 BFGS: 108 13:24:35 -187.123023 0.0836 BFGS: 109 13:24:36 -187.124685 0.0528 BFGS: 110 13:24:36 -187.125885 0.0415 BFGS: 111 13:24:36 -187.126537 0.0571 BFGS: 112 13:24:36 -187.126770 0.0541 BFGS: 113 13:24:36 -187.126995 0.0505 BFGS: 114 13:24:36 -187.127417 0.0446 BFGS: 115 13:24:36 -187.128069 0.0395 BFGS: 116 13:24:37 -187.128951 0.0391 BFGS: 117 13:24:37 -187.129474 0.0520 BFGS: 118 13:24:37 -187.130153 0.0458 BFGS: 119 13:24:37 -187.130673 0.0476 BFGS: 120 13:24:37 -187.131650 0.0474 BFGS: 121 13:24:37 -187.133129 0.0624 BFGS: 122 13:24:37 -187.135161 0.0787 BFGS: 123 13:24:37 -187.137185 0.0642 BFGS: 124 13:24:37 -187.138941 0.0850 BFGS: 125 13:24:38 -187.140205 0.0765 BFGS: 126 13:24:38 -187.141633 0.0720 BFGS: 127 13:24:38 -187.142667 0.0438 BFGS: 128 13:24:38 -187.143242 0.0352 BFGS: 129 13:24:38 -187.143518 0.0240 BFGS: 130 13:24:38 -187.143845 0.0360 BFGS: 131 13:24:38 -187.144310 0.0357 BFGS: 132 13:24:38 -187.144729 0.0230 BFGS: 133 13:24:38 -187.144920 0.0195 BFGS: 134 13:24:38 -187.144984 0.0207 BFGS: 135 13:24:39 -187.145065 0.0246 BFGS: 136 13:24:39 -187.145192 0.0259 BFGS: 137 13:24:39 -187.145414 0.0278 BFGS: 138 13:24:39 -187.145666 0.0241 BFGS: 139 13:24:39 -187.145831 0.0193 BFGS: 140 13:24:39 -187.145895 0.0154 BFGS: 141 13:24:39 -187.145945 0.0175 BFGS: 142 13:24:39 -187.146042 0.0272 BFGS: 143 13:24:39 -187.146238 0.0371 BFGS: 144 13:24:39 -187.146551 0.0406 BFGS: 145 13:24:40 -187.146848 0.0286 BFGS: 146 13:24:40 -187.146959 0.0097 BFGS: 147 13:24:40 -187.146958 0.0102 BFGS: 148 13:24:40 -187.146950 0.0097 BFGS: 149 13:24:40 -187.146943 0.0092 BFGS: 150 13:24:40 -187.146941 0.0089 BFGS: 151 13:24:40 -187.146941 0.0087 BFGS: 152 13:24:40 -187.146942 0.0086 BFGS: 153 13:24:40 -187.146946 0.0087 BFGS: 154 13:24:40 -187.146947 0.0089 BFGS: 155 13:24:41 -187.146947 0.0092 BFGS: 156 13:24:41 -187.146945 0.0094 BFGS: 157 13:24:41 -187.146944 0.0096 BFGS: 158 13:24:41 -187.146942 0.0099 BFGS: 159 13:24:41 -187.146940 0.0103 BFGS: 160 13:24:41 -187.146941 0.0110 BFGS: 161 13:24:41 -187.146949 0.0122 BFGS: 162 13:24:42 -187.146979 0.0180 BFGS: 163 13:24:42 -187.147064 0.0246 BFGS: 164 13:24:42 -187.147228 0.0273 BFGS: 165 13:24:42 -187.147410 0.0226 BFGS: 166 13:24:43 -187.147597 0.0092 BFGS: 167 13:24:43 -187.147622 0.0036 BFGS: 168 13:24:43 -187.147618 0.0003 BFGS: 169 13:24:43 -187.147617 0.0001 BFGS: 170 13:24:44 -187.147616 0.0000 BFGS: 171 13:24:44 -187.147616 0.0000 BFGS: 172 13:24:44 -187.147616 0.0000 BFGS: 173 13:24:44 -187.147616 0.0000 BFGS: 174 13:24:45 -187.147616 0.0000 BFGS: 175 13:24:45 -187.147616 0.0000 Minimization converged after 175 steps. Maximum force component: 5.6183652239901635e-09 eV/Angstrom Maximum stress component: 1.4715651735931546e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] basis = [[7.83569494e-01 7.23104798e-01 5.00841607e-01] [2.16430506e-01 2.23104798e-01 9.99158393e-01] [2.16430506e-01 2.76895202e-01 4.99158393e-01] [7.83569494e-01 7.76895202e-01 8.41606520e-04] [7.58636677e-01 1.78631239e-01 6.83476673e-01] [2.41363323e-01 6.78631239e-01 8.16523327e-01] [2.41363323e-01 8.21368761e-01 3.16523327e-01] [7.58636677e-01 3.21368761e-01 1.83476673e-01] [9.22559016e-01 6.62093932e-03 3.90429389e-01] [7.74409837e-02 5.06620939e-01 1.09570611e-01] [7.74409837e-02 9.93379061e-01 6.09570611e-01] [9.22559016e-01 4.93379061e-01 8.90429389e-01] [4.77378392e-01 1.82637499e-01 3.37095039e-01] [5.22621608e-01 6.82637499e-01 1.62904961e-01] [5.22621608e-01 8.17362501e-01 6.62904961e-01] [4.77378392e-01 3.17362501e-01 8.37095039e-01] [8.91291606e-01 4.72283302e-01 3.58356838e-01] [1.08708394e-01 9.72283302e-01 1.41643162e-01] [1.08708394e-01 5.27716698e-01 6.41643162e-01] [8.91291606e-01 2.77166979e-02 8.58356838e-01] [6.84858132e-01 2.83471937e-01 5.21876235e-01] [3.15141868e-01 7.83471937e-01 9.78123765e-01] [3.15141868e-01 7.16528063e-01 4.78123765e-01] [6.84858132e-01 2.16528063e-01 2.18762350e-02] [7.30911433e-01 2.33403246e-01 4.00753334e-01] [2.69088567e-01 7.33403246e-01 9.92466661e-02] [2.69088567e-01 7.66596754e-01 5.99246666e-01] [7.30911433e-01 2.66596754e-01 9.00753334e-01]] cellpar = Cell([[5.353178312344971, -1.4439304345172182e-17, -0.11020015097071231], [1.1804416935613005e-19, 5.515893852592837, 1.2517149135546732e-17], [0.6485067020962952, 2.7034565546093975e-17, 13.264884632125456]]) forces = [[ 2.92817827e-09 2.07644937e-09 2.42485740e-09] [-2.92817827e-09 2.07644937e-09 -2.42485740e-09] [-2.92817827e-09 -2.07644937e-09 -2.42485740e-09] [ 2.92817827e-09 -2.07644937e-09 2.42485740e-09] [ 1.88173322e-10 -3.99066136e-09 -5.16148458e-09] [-1.88173322e-10 -3.99066136e-09 5.16148458e-09] [-1.88173322e-10 3.99066136e-09 5.16148458e-09] [ 1.88173322e-10 3.99066136e-09 -5.16148458e-09] [-5.47508465e-09 4.58664612e-09 2.77919069e-10] [ 5.47508465e-09 4.58664612e-09 -2.77919069e-10] [ 5.47508465e-09 -4.58664612e-09 -2.77919069e-10] [-5.47508465e-09 -4.58664612e-09 2.77919069e-10] [ 5.08824417e-09 -1.39186126e-09 2.09035201e-09] [-5.08824417e-09 -1.39186126e-09 -2.09035201e-09] [-5.08824417e-09 1.39186126e-09 -2.09035201e-09] [ 5.08824417e-09 1.39186126e-09 2.09035201e-09] [-1.65356521e-09 1.26176524e-09 9.77366804e-10] [ 1.65356521e-09 1.26176524e-09 -9.77366804e-10] [ 1.65356521e-09 -1.26176524e-09 -9.77366804e-10] [-1.65356521e-09 -1.26176524e-09 9.77366804e-10] [ 3.05622541e-09 3.32409550e-11 -1.01708313e-09] [-3.05622541e-09 3.32409550e-11 1.01708313e-09] [-3.05622541e-09 -3.32409550e-11 1.01708313e-09] [ 3.05622541e-09 -3.32409550e-11 -1.01708313e-09] [ 5.21372573e-09 -5.61836522e-09 -7.21946620e-10] [-5.21372573e-09 -5.61836522e-09 7.21946620e-10] [-5.21372573e-09 5.61836522e-09 7.21946620e-10] [ 5.21372573e-09 5.61836522e-09 -7.21946620e-10]] stress = [ 1.47156517e-10 -1.04885487e-11 6.34429277e-11 -1.64416826e-30 6.89762793e-11 -3.57470808e-30] energy per atom = -6.580088691929542 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0