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 15:06:13 -327.195214 1.337157 BFGS: 1 15:06:13 -327.458756 1.493730 BFGS: 2 15:06:13 -327.605063 1.560095 BFGS: 3 15:06:13 -327.778511 1.614229 BFGS: 4 15:06:13 -327.942769 1.659679 BFGS: 5 15:06:13 -328.102558 1.704330 BFGS: 6 15:06:13 -328.259818 1.750356 BFGS: 7 15:06:13 -328.416273 1.798283 BFGS: 8 15:06:13 -328.573344 1.848107 BFGS: 9 15:06:14 -328.731996 1.899587 BFGS: 10 15:06:14 -328.892712 1.952263 BFGS: 11 15:06:14 -329.055517 2.005344 BFGS: 12 15:06:14 -329.220041 2.057575 BFGS: 13 15:06:14 -329.385839 2.107283 BFGS: 14 15:06:14 -329.552669 2.152602 BFGS: 15 15:06:14 -329.720185 2.191128 BFGS: 16 15:06:14 -329.887746 2.219575 BFGS: 17 15:06:14 -330.054320 2.233522 BFGS: 18 15:06:14 -330.218382 2.227195 BFGS: 19 15:06:14 -330.377803 2.193255 BFGS: 20 15:06:14 -330.529724 2.122609 BFGS: 21 15:06:14 -330.670446 2.004276 BFGS: 22 15:06:14 -330.795350 1.825333 BFGS: 23 15:06:14 -330.898939 1.570975 BFGS: 24 15:06:15 -330.975270 1.224609 BFGS: 25 15:06:15 -331.020101 0.767256 BFGS: 26 15:06:16 -331.041373 0.700533 BFGS: 27 15:06:16 -331.099770 0.608416 BFGS: 28 15:06:17 -331.232520 0.488499 BFGS: 29 15:06:17 -331.398179 0.570508 BFGS: 30 15:06:18 -331.461037 0.365279 BFGS: 31 15:06:20 -331.469876 0.230943 BFGS: 32 15:06:20 -331.472920 0.226305 BFGS: 33 15:06:21 -331.475035 0.285409 BFGS: 34 15:06:21 -331.481469 0.379982 BFGS: 35 15:06:22 -331.494920 0.480185 BFGS: 36 15:06:22 -331.510671 0.536004 BFGS: 37 15:06:23 -331.527682 0.573115 BFGS: 38 15:06:23 -331.545707 0.603045 BFGS: 39 15:06:24 -331.564463 0.629459 BFGS: 40 15:06:25 -331.583758 0.653573 BFGS: 41 15:06:26 -331.603468 0.675716 BFGS: 42 15:06:27 -331.623509 0.705033 BFGS: 43 15:06:27 -331.643816 0.758528 BFGS: 44 15:06:28 -331.664337 0.811546 BFGS: 45 15:06:28 -331.685028 0.864130 BFGS: 46 15:06:29 -331.705853 0.916195 BFGS: 47 15:06:30 -331.726783 0.967553 BFGS: 48 15:06:30 -331.747798 1.017926 BFGS: 49 15:06:31 -331.768885 1.066955 BFGS: 50 15:06:32 -331.790040 1.114204 BFGS: 51 15:06:32 -331.811271 1.159166 BFGS: 52 15:06:33 -331.832592 1.201261 BFGS: 53 15:06:33 -331.854029 1.239835 BFGS: 54 15:06:34 -331.875615 1.274165 BFGS: 55 15:06:34 -331.897390 1.303444 BFGS: 56 15:06:35 -331.919399 1.326780 BFGS: 57 15:06:35 -331.941687 1.343181 BFGS: 58 15:06:35 -331.964300 1.351535 BFGS: 59 15:06:36 -331.987273 1.350584 BFGS: 60 15:06:36 -332.010628 1.338877 BFGS: 61 15:06:37 -332.034363 1.314711 BFGS: 62 15:06:37 -332.058439 1.276040 BFGS: 63 15:06:38 -332.082763 1.220319 BFGS: 64 15:06:38 -332.107160 1.144267 BFGS: 65 15:06:39 -332.131330 1.043403 BFGS: 66 15:06:40 -332.154778 0.911110 BFGS: 67 15:06:40 -332.176670 0.736278 BFGS: 68 15:06:41 -332.195459 0.495355 BFGS: 69 15:06:41 -332.206769 0.112191 BFGS: 70 15:06:42 -332.208157 0.059512 BFGS: 71 15:06:42 -332.209588 0.007279 BFGS: 72 15:06:42 -332.209621 0.001797 BFGS: 73 15:06:43 -332.209621 0.000218 BFGS: 74 15:06:43 -332.209621 0.000004 BFGS: 75 15:06:44 -332.209621 0.000000 BFGS: 76 15:06:44 -332.209621 0.000000 BFGS: 77 15:06:45 -332.209621 0.000000 Minimization converged after 77 steps. Maximum force component: 9.563019529792185e-10 eV/Angstrom Maximum stress component: 4.9517818853321796e-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 7.47855443e-32 0.00000000e+00] [1.00000000e+00 5.00000000e-01 1.40167876e-16] [5.00000000e-01 5.00000000e-01 1.40167876e-16] [1.00000000e+00 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] [0.00000000e+00 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] [1.00000000e+00 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] [1.00000000e+00 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] [0.00000000e+00 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([[16.557372584360234, -5.864892378955867e-17, 6.299568641487016e-17], [-8.278686292180113, 14.339105277979963, -1.4559470907067936e-16], [-1.777752164702713e-15, 3.2532025291402627e-15, 4.495614034953204]]) forces = [[ 7.43052170e-28 -2.57400822e-27 -1.21050937e-27] [-2.97220868e-27 -8.65443975e-43 -1.21050937e-27] [-6.50170649e-28 -4.82626542e-28 -9.07882024e-28] [-1.48610434e-27 -3.86101233e-27 -4.03503122e-28] [-2.41491955e-27 2.57400822e-27 -8.07006244e-28] [ 2.20593613e-28 -4.22298224e-28 -1.61401249e-27] [-3.99390541e-27 2.09138168e-27 -2.21926717e-27] [ 3.34373476e-27 1.28700411e-27 1.21050937e-27] [ 6.39635305e-43 1.60875514e-28 -1.51313671e-27] [ 1.85763042e-27 -2.57400822e-27 1.21050937e-27] [-1.57898586e-27 2.09138168e-27 2.01751561e-28] [-3.52949781e-27 9.65253083e-28 8.07006244e-28] [ 7.43052170e-28 -2.57400822e-27 -1.21050937e-27] [-2.97220868e-27 -8.65443975e-43 -1.21050937e-27] [-5.57289127e-28 -3.21751028e-28 -8.07006244e-28] [-1.48610434e-27 -3.86101233e-27 -4.03503122e-28] [-2.22915651e-27 2.57400822e-27 -8.07006244e-28] [ 6.38247450e-43 -1.16796270e-42 -1.61401249e-27] [ 6.35603455e-10 -2.25141147e-27 2.39305580e-27] [-3.17801728e-10 5.50448739e-10 -5.58908122e-27] [-3.17801728e-10 -5.50448739e-10 3.15189227e-27] [ 6.35603455e-10 -2.56310778e-27 2.42709152e-27] [-3.17801728e-10 5.50448739e-10 -5.66473805e-27] [-3.17801728e-10 -5.50448739e-10 3.11613259e-27] [ 6.35603455e-10 -2.25141147e-27 2.39300654e-27] [-3.17801728e-10 5.50448739e-10 -5.58908122e-27] [-3.17801728e-10 -5.50448739e-10 3.14558753e-27] [-6.35603455e-10 2.23130203e-27 -2.40251290e-27] [ 3.17801728e-10 -5.50448739e-10 5.63951911e-27] [ 3.17801728e-10 5.50448739e-10 -3.19287305e-27] [-6.35603455e-10 2.41228699e-27 -2.44940438e-27] [ 3.17801728e-10 -5.50448739e-10 5.58908122e-27] [ 3.17801728e-10 5.50448739e-10 -3.22754910e-27] [-6.35603455e-10 2.41228699e-27 -2.41827474e-27] [ 3.17801728e-10 -5.50448739e-10 5.64582384e-27] [ 3.17801728e-10 5.50448739e-10 -3.26537752e-27] [ 9.56301953e-10 -2.74387599e-27 5.45419748e-27] [-4.78150976e-10 8.28181785e-10 -9.82135506e-27] [-4.78150976e-10 -8.28181785e-10 2.29920408e-27] [ 9.56301953e-10 -2.74387599e-27 1.21741470e-27] [-4.78150976e-10 8.28181785e-10 -1.00231066e-26] [-4.78150976e-10 -8.28181785e-10 5.57766694e-27] [ 9.56301953e-10 -2.74387599e-27 4.84894280e-27] [-4.78150976e-10 8.28181785e-10 -9.92223084e-27] [-4.78150976e-10 -8.28181785e-10 3.35839977e-27] [-9.56301953e-10 3.38737804e-27 -2.75577035e-27] [ 4.78150976e-10 -8.28181785e-10 8.40909413e-27] [ 4.78150976e-10 8.28181785e-10 -5.07328804e-27] [-9.56301953e-10 2.74387599e-27 -6.86645841e-27] [ 4.78150976e-10 -8.28181785e-10 7.19858477e-27] [ 4.78150976e-10 8.28181785e-10 -2.95489665e-27] [-9.56301953e-10 3.38737804e-27 -3.23493031e-27] [ 4.78150976e-10 -8.28181785e-10 7.50121211e-27] [ 4.78150976e-10 8.28181785e-10 -5.57766694e-27]] stress = [ 4.95178189e-11 4.95178189e-11 3.61960432e-11 -3.47594123e-26 1.97192029e-26 -1.26391883e-26] energy per atom = -6.056023401275717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0