element(s): ['O', 'Si'] AFLOW prototype label: A2B_oI24_24_bcd_2a Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2', 'y3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['15.4969', '0.3023637', '0.27456459', '0.44023615', '0.18693577', '0.82241812', '0.59347962', '0.12042948', '0.1663637', '0.012009195'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si', 'Si'] representative atom coordinates = [[0. 0.25 0.92758188] [0.25 0.34347962 0. ] [0.37042948 0.76200919 0.0836363 ] [0.69023615 0. 0.25 ] [0.43693577 0. 0.25 ]] spacegroup = 24 cell = [[15.4969, 0, 0], [0, 4.2549, 0], [0, 0, 4.6857]] ========================================= Step Time Energy fmax BFGS: 0 16:12:11 -155.413355 6.268489 BFGS: 1 16:12:11 -148.301516 13.168092 BFGS: 2 16:12:12 -155.261567 2.743197 BFGS: 3 16:12:12 -155.840195 1.822296 BFGS: 4 16:12:13 -155.407125 28.378289 BFGS: 5 16:12:13 -155.906242 6.962018 BFGS: 6 16:12:14 -155.924451 1.829960 BFGS: 7 16:12:15 -156.005774 0.715314 BFGS: 8 16:12:17 -156.040145 0.937632 BFGS: 9 16:12:18 -156.051425 0.278283 BFGS: 10 16:12:18 -156.061828 0.699092 BFGS: 11 16:12:19 -156.064096 0.211813 BFGS: 12 16:12:19 -156.034588 3.795207 BFGS: 13 16:12:20 -156.067679 0.765746 BFGS: 14 16:12:21 -156.068561 0.709658 BFGS: 15 16:12:22 -156.076634 0.175906 BFGS: 16 16:12:22 -156.079331 0.249619 BFGS: 17 16:12:23 -156.080768 0.209628 BFGS: 18 16:12:23 -156.081196 0.170439 BFGS: 19 16:12:24 -156.081867 0.119538 BFGS: 20 16:12:25 -156.082076 0.101645 BFGS: 21 16:12:25 -156.082329 0.079020 BFGS: 22 16:12:26 -156.082719 0.064565 BFGS: 23 16:12:27 -156.083456 0.117802 BFGS: 24 16:12:28 -156.084400 0.321551 BFGS: 25 16:12:28 -156.085281 0.486038 BFGS: 26 16:12:28 -156.086002 0.557108 BFGS: 27 16:12:29 -156.086878 0.578466 BFGS: 28 16:12:29 -156.088279 0.540147 BFGS: 29 16:12:30 -156.090018 0.392291 BFGS: 30 16:12:31 -156.091192 0.164725 BFGS: 31 16:12:32 -156.091410 0.031281 BFGS: 32 16:12:33 -156.091359 0.023576 BFGS: 33 16:12:33 -156.091359 0.030060 BFGS: 34 16:12:34 -156.091473 0.019641 BFGS: 35 16:12:35 -156.091660 0.020757 BFGS: 36 16:12:35 -156.091806 0.020528 BFGS: 37 16:12:36 -156.091923 0.024817 BFGS: 38 16:12:36 -156.092128 0.040008 BFGS: 39 16:12:36 -156.092489 0.062909 BFGS: 40 16:12:37 -156.093143 0.094967 BFGS: 41 16:12:37 -156.094135 0.124801 BFGS: 42 16:12:38 -156.094930 0.124127 BFGS: 43 16:12:38 -156.095432 0.084125 BFGS: 44 16:12:39 -156.095313 0.022748 BFGS: 45 16:12:39 -156.095204 0.003035 BFGS: 46 16:12:40 -156.095179 0.000117 BFGS: 47 16:12:40 -156.095179 0.000054 BFGS: 48 16:12:40 -156.095179 0.000037 BFGS: 49 16:12:41 -156.095179 0.000010 BFGS: 50 16:12:41 -156.095179 0.000001 BFGS: 51 16:12:41 -156.095179 0.000000 BFGS: 52 16:12:42 -156.095179 0.000000 Minimization converged after 52 steps. Maximum force component: 7.62589606074672e-09 eV/Angstrom Maximum stress component: 1.4872544719343986e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 2.50000000e-01 9.12308345e-01] [5.00000000e-01 7.50000000e-01 4.12308345e-01] [4.07112115e-17 7.50000000e-01 5.87691655e-01] [5.00000000e-01 2.50000000e-01 8.76916551e-02] [2.50000000e-01 3.55190878e-01 8.39188382e-17] [2.50000000e-01 6.44809122e-01 5.00000000e-01] [7.50000000e-01 8.55190878e-01 5.00000000e-01] [7.50000000e-01 1.44809122e-01 6.22056643e-17] [3.69397345e-01 7.64208829e-01 9.85968796e-02] [1.30602655e-01 2.35791171e-01 5.98596880e-01] [6.30602655e-01 2.64208829e-01 4.01403120e-01] [8.69397345e-01 7.35791171e-01 9.01403120e-01] [8.69397345e-01 2.64208829e-01 5.98596880e-01] [6.30602655e-01 7.35791171e-01 9.85968796e-02] [1.30602655e-01 7.64208829e-01 9.01403120e-01] [3.69397345e-01 2.35791171e-01 4.01403120e-01] [6.91442284e-01 0.00000000e+00 2.50000000e-01] [8.08557716e-01 0.00000000e+00 7.50000000e-01] [3.08557716e-01 5.00000000e-01 2.50000000e-01] [1.91442284e-01 5.00000000e-01 7.50000000e-01] [4.36505803e-01 0.00000000e+00 2.50000000e-01] [6.34941973e-02 0.00000000e+00 7.50000000e-01] [5.63494197e-01 5.00000000e-01 2.50000000e-01] [9.36505803e-01 5.00000000e-01 7.50000000e-01]] cellpar = Cell([[15.472519572560453, 6.733430032205299e-32, 5.627492039271332e-15], [0.0, 4.209643787977254, 2.335844065971704e-18], [0.0, 2.652759690703838e-18, 4.766106669235608]]) forces = [[ 0.00000000e+00 3.45040607e-28 6.19920584e-10] [ 0.00000000e+00 3.45040607e-28 6.19920584e-10] [ 0.00000000e+00 -3.45040607e-28 -6.19920584e-10] [ 0.00000000e+00 -3.45040607e-28 -6.19920584e-10] [ 0.00000000e+00 2.09252339e-09 1.22125457e-27] [ 0.00000000e+00 -2.09252339e-09 -1.22125457e-27] [ 0.00000000e+00 2.09252339e-09 1.22125457e-27] [ 0.00000000e+00 -2.09252339e-09 -1.22125457e-27] [-2.10193136e-09 -1.84456500e-09 3.46363694e-09] [ 2.10193136e-09 1.84456500e-09 3.46363694e-09] [ 2.10193136e-09 -1.84456500e-09 -3.46363694e-09] [-2.10193136e-09 1.84456500e-09 -3.46363694e-09] [-2.10193136e-09 -1.84456500e-09 3.46363694e-09] [ 2.10193136e-09 1.84456500e-09 3.46363694e-09] [ 2.10193136e-09 -1.84456500e-09 -3.46363694e-09] [-2.10193136e-09 1.84456500e-09 -3.46363694e-09] [ 6.38404322e-09 2.77824876e-41 2.32193291e-24] [-6.38404322e-09 -2.77824876e-41 -2.32193291e-24] [-6.38404322e-09 -2.77824876e-41 -2.32193291e-24] [ 6.38404322e-09 2.77824876e-41 2.32193291e-24] [ 7.62589606e-09 3.31868622e-41 2.77360576e-24] [-7.62589606e-09 -3.31868622e-41 -2.77360576e-24] [-7.62589606e-09 -3.31868622e-41 -2.77360576e-24] [ 7.62589606e-09 3.31868622e-41 2.77360576e-24]] stress = [-9.10678196e-11 -5.19802472e-11 1.48725447e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.407959181765253 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0