element(s): ['O', 'Si'] AFLOW prototype label: A2B_hR18_167_de_e Parameter names: ['a', 'c/a', 'x2', 'x3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.392715', '0.28991137', '0.98999777', '0.68260002'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.5 0. 0. ] [0.26000223 0. 0.25 ] [0.56739998 0. 0.25 ]] spacegroup = 167 cell = [[16.3927, 0, 0], [-8.19635, 14.196494636617, 0], [0, 0, 4.7524]] ========================================= Step Time Energy fmax BFGS: 0 15:40:30 -327.195214 1.337157 BFGS: 1 15:40:31 -327.458756 1.493730 BFGS: 2 15:40:31 -327.605063 1.560095 BFGS: 3 15:40:32 -327.778511 1.614229 BFGS: 4 15:40:33 -327.942769 1.659679 BFGS: 5 15:40:34 -328.102558 1.704330 BFGS: 6 15:40:35 -328.259818 1.750356 BFGS: 7 15:40:36 -328.416273 1.798283 BFGS: 8 15:40:37 -328.573344 1.848107 BFGS: 9 15:40:38 -328.731996 1.899587 BFGS: 10 15:40:39 -328.892712 1.952263 BFGS: 11 15:40:40 -329.055517 2.005344 BFGS: 12 15:40:41 -329.220041 2.057575 BFGS: 13 15:40:42 -329.385839 2.107283 BFGS: 14 15:40:43 -329.552669 2.152602 BFGS: 15 15:40:43 -329.720185 2.191128 BFGS: 16 15:40:44 -329.887746 2.219575 BFGS: 17 15:40:45 -330.054320 2.233522 BFGS: 18 15:40:46 -330.218383 2.227195 BFGS: 19 15:40:46 -330.377803 2.193255 BFGS: 20 15:40:46 -330.529724 2.122609 BFGS: 21 15:40:46 -330.670446 2.004276 BFGS: 22 15:40:46 -330.795350 1.825333 BFGS: 23 15:40:47 -330.898939 1.570975 BFGS: 24 15:40:47 -330.975270 1.224609 BFGS: 25 15:40:47 -331.020101 0.767256 BFGS: 26 15:40:47 -331.041373 0.700533 BFGS: 27 15:40:47 -331.099770 0.608416 BFGS: 28 15:40:47 -331.232520 0.488499 BFGS: 29 15:40:48 -331.398179 0.570508 BFGS: 30 15:40:49 -331.461037 0.365279 BFGS: 31 15:40:50 -331.469876 0.230943 BFGS: 32 15:40:50 -331.472920 0.226305 BFGS: 33 15:40:51 -331.475035 0.285409 BFGS: 34 15:40:51 -331.481469 0.379982 BFGS: 35 15:40:52 -331.494920 0.480185 BFGS: 36 15:40:53 -331.510671 0.536004 BFGS: 37 15:40:54 -331.527682 0.573115 BFGS: 38 15:40:54 -331.545707 0.603045 BFGS: 39 15:40:55 -331.564463 0.629459 BFGS: 40 15:40:55 -331.583758 0.653573 BFGS: 41 15:40:55 -331.603468 0.675716 BFGS: 42 15:40:56 -331.623509 0.705033 BFGS: 43 15:40:56 -331.643816 0.758528 BFGS: 44 15:40:57 -331.664337 0.811546 BFGS: 45 15:40:57 -331.685028 0.864130 BFGS: 46 15:40:57 -331.705853 0.916195 BFGS: 47 15:40:57 -331.726783 0.967553 BFGS: 48 15:40:58 -331.747798 1.017926 BFGS: 49 15:40:58 -331.768885 1.066955 BFGS: 50 15:40:58 -331.790040 1.114204 BFGS: 51 15:40:59 -331.811271 1.159166 BFGS: 52 15:40:59 -331.832592 1.201261 BFGS: 53 15:40:59 -331.854029 1.239835 BFGS: 54 15:40:59 -331.875615 1.274165 BFGS: 55 15:40:59 -331.897390 1.303444 BFGS: 56 15:41:00 -331.919399 1.326780 BFGS: 57 15:41:01 -331.941687 1.343181 BFGS: 58 15:41:01 -331.964300 1.351535 BFGS: 59 15:41:02 -331.987273 1.350584 BFGS: 60 15:41:02 -332.010628 1.338877 BFGS: 61 15:41:03 -332.034363 1.314711 BFGS: 62 15:41:04 -332.058439 1.276040 BFGS: 63 15:41:05 -332.082763 1.220319 BFGS: 64 15:41:05 -332.107160 1.144267 BFGS: 65 15:41:06 -332.131330 1.043403 BFGS: 66 15:41:07 -332.154778 0.911110 BFGS: 67 15:41:08 -332.176670 0.736278 BFGS: 68 15:41:09 -332.195459 0.495355 BFGS: 69 15:41:09 -332.206769 0.112191 BFGS: 70 15:41:09 -332.208157 0.059512 BFGS: 71 15:41:10 -332.209588 0.007279 BFGS: 72 15:41:10 -332.209621 0.001797 BFGS: 73 15:41:11 -332.209621 0.000218 BFGS: 74 15:41:12 -332.209621 0.000004 BFGS: 75 15:41:12 -332.209621 0.000000 BFGS: 76 15:41:13 -332.209621 0.000000 BFGS: 77 15:41:14 -332.209621 0.000000 Minimization converged after 77 steps. Maximum force component: 9.555356732520512e-10 eV/Angstrom Maximum stress component: 4.96892735730204e-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', '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'] basis = [[5.00000000e-01 6.10318810e-32 5.48354532e-33] [3.21854841e-16 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [2.68212367e-16 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [1.66666667e-01 3.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 3.33333333e-01] [1.66666667e-01 8.33333333e-01 3.33333333e-01] [6.66666667e-01 8.33333333e-01 8.33333333e-01] [1.66666667e-01 3.33333333e-01 8.33333333e-01] [1.66666667e-01 8.33333333e-01 8.33333333e-01] [8.33333333e-01 6.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 6.66666667e-01] [8.33333333e-01 1.66666667e-01 6.66666667e-01] [3.33333333e-01 1.66666667e-01 1.66666667e-01] [8.33333333e-01 6.66666667e-01 1.66666667e-01] [8.33333333e-01 1.66666667e-01 1.66666667e-01] [2.55614554e-01 1.00000000e+00 2.50000000e-01] [2.41391131e-16 2.55614554e-01 2.50000000e-01] [7.44385446e-01 7.44385446e-01 2.50000000e-01] [9.22281221e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 5.88947887e-01 5.83333333e-01] [4.11052113e-01 7.77187795e-02 5.83333333e-01] [5.88947887e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 9.22281221e-01 9.16666667e-01] [7.77187795e-02 4.11052113e-01 9.16666667e-01] [7.44385446e-01 1.00000000e+00 7.50000000e-01] [9.11922049e-16 7.44385446e-01 7.50000000e-01] [2.55614554e-01 2.55614554e-01 7.50000000e-01] [4.11052113e-01 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.77187795e-02 8.33333333e-02] [9.22281221e-01 5.88947887e-01 8.33333333e-02] [7.77187795e-02 6.66666667e-01 4.16666667e-01] [3.33333333e-01 4.11052113e-01 4.16666667e-01] [5.88947887e-01 9.22281221e-01 4.16666667e-01] [5.69082107e-01 1.00000000e+00 2.50000000e-01] [2.68212367e-16 5.69082107e-01 2.50000000e-01] [4.30917893e-01 4.30917893e-01 2.50000000e-01] [2.35748774e-01 3.33333333e-01 5.83333333e-01] [6.66666667e-01 9.02415440e-01 5.83333333e-01] [9.75845597e-02 7.64251226e-01 5.83333333e-01] [9.02415440e-01 6.66666667e-01 9.16666667e-01] [3.33333333e-01 2.35748774e-01 9.16666667e-01] [7.64251226e-01 9.75845597e-02 9.16666667e-01] [4.30917893e-01 1.00000000e+00 7.50000000e-01] [1.87748657e-16 4.30917893e-01 7.50000000e-01] [5.69082107e-01 5.69082107e-01 7.50000000e-01] [9.75845597e-02 3.33333333e-01 8.33333333e-02] [6.66666667e-01 7.64251226e-01 8.33333333e-02] [2.35748774e-01 9.02415440e-01 8.33333333e-02] [7.64251226e-01 6.66666667e-01 4.16666667e-01] [3.33333333e-01 9.75845597e-02 4.16666667e-01] [9.02415440e-01 2.35748774e-01 4.16666667e-01]] cellpar = Cell([[16.557372584356425, 6.100072988700704e-17, 6.299568641250785e-17], [-8.27868629217821, 14.339105277976664, -1.4559470906718051e-16], [-1.7777521647026694e-15, 3.2532025291397263e-15, 4.4956140349547065]]) forces = [[ 2.32203803e-27 -3.37838579e-27 4.03503122e-28] [ 2.78644564e-27 -3.21751028e-28 1.00875780e-27] [ 2.27559727e-27 -8.04377569e-29 1.00875780e-27] [-2.22915651e-27 -3.21751028e-28 1.00875780e-27] [-1.85763042e-28 9.65253083e-28 -8.07006244e-28] [ 8.35933691e-28 -1.36744187e-27 -5.42207320e-28] [-5.34068747e-28 8.04377569e-28 -7.56568354e-28] [-3.25085324e-27 1.93050617e-27 2.01751561e-28] [ 1.81118966e-27 2.41313271e-28 7.56568354e-28] [-9.28815212e-29 -1.60875514e-28 1.00875780e-27] [-5.57289127e-28 -9.65253083e-28 1.00875780e-27] [ 1.57898586e-27 -2.73488374e-27 1.00875780e-27] [ 2.22915651e-27 -3.21751028e-27 4.03503122e-28] [ 3.15797172e-27 -3.21751028e-28 1.00875780e-27] [ 2.22915651e-27 7.38189354e-43 1.00875780e-27] [-2.04339347e-27 -3.21751028e-28 1.00875780e-27] [-3.71526085e-28 1.28700411e-27 -8.07006244e-28] [ 7.43052170e-28 -1.28700411e-27 -6.05254683e-28] [ 6.35253386e-10 2.42084050e-27 2.47999020e-27] [-3.17626693e-10 5.50145570e-10 -5.51428657e-27] [-3.17626693e-10 -5.50145570e-10 3.19427905e-27] [ 6.35253386e-10 2.01865172e-27 2.41694284e-27] [-3.17626693e-10 5.50145570e-10 -5.55447926e-27] [-3.17626693e-10 -5.50145570e-10 3.13753642e-27] [ 6.35253386e-10 2.01865172e-27 2.47999020e-27] [-3.17626693e-10 5.50145570e-10 -5.50482946e-27] [-3.17626693e-10 -5.50145570e-10 3.23525983e-27] [-6.35253386e-10 -1.85777620e-27 -2.44216179e-27] [ 3.17626693e-10 -5.50145570e-10 5.56078400e-27] [ 3.17626693e-10 5.50145570e-10 -3.13123168e-27] [-6.35253386e-10 -2.01865172e-27 -2.32946462e-27] [ 3.17626693e-10 -5.50145570e-10 5.45990822e-27] [ 3.17626693e-10 5.50145570e-10 -3.14699353e-27] [-6.35253386e-10 -1.69690069e-27 -2.46738073e-27] [ 3.17626693e-10 -5.50145570e-10 5.56708873e-27] [ 3.17626693e-10 5.50145570e-10 -3.19427905e-27] [ 9.55535673e-10 4.16388992e-27 2.81117371e-27] [-4.77767837e-10 8.27518167e-10 -7.99885285e-27] [-4.77767837e-10 -8.27518167e-10 4.96858956e-27] [ 9.55535673e-10 2.87688581e-27 3.83726953e-27] [-4.77767837e-10 8.27518167e-10 -6.99009504e-27] [-4.77767837e-10 -8.27518167e-10 4.26245909e-27] [ 9.55535673e-10 4.16388992e-27 4.24077266e-27] [-4.77767837e-10 8.27518167e-10 -8.60410753e-27] [-4.77767837e-10 -8.27518167e-10 4.76683799e-27] [-9.55535673e-10 -3.52038786e-27 -4.03902110e-27] [ 4.77767837e-10 -8.27518167e-10 7.89797707e-27] [ 4.77767837e-10 8.27518167e-10 -5.47296846e-27] [-9.55535673e-10 -3.19863684e-27 -1.21449924e-27] [ 4.77767837e-10 -8.27518167e-10 1.00163685e-26] [ 4.77767837e-10 8.27518167e-10 -5.37209268e-27] [-9.55535673e-10 -3.52038786e-27 -3.63551797e-27] [ 4.77767837e-10 -8.27518167e-10 8.40235597e-27] [ 4.77767837e-10 8.27518167e-10 -5.57384424e-27]] stress = [ 4.96892736e-11 4.96892736e-11 3.62208197e-11 -3.48837935e-26 1.97846834e-26 -1.52571765e-26] energy per atom = -6.056023401472028 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0