element(s): ['O', 'Si'] AFLOW prototype label: A2B_oP36_60_3d_cd Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8081', '1.2141438', '0.55606771', '0.72451015', '0.80771218', '0.040369478', '0.12906703', '0.60498374', '0.30737472', '0.045011411', '0.89406112', '0.36137916', '0.95104446', '0.22077286', '0.084386976', '0.05596462'] 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 = [[0.80771218 0.04036948 0.12906703] [0.60498374 0.30737472 0.04501141] [0.89406112 0.36137916 0.95104446] [0. 0.72451015 0.25 ] [0.22077286 0.08438698 0.05596462]] spacegroup = 60 cell = [[8.8081, 0, 0], [0, 10.6943, 0], [0, 0, 4.8979]] ========================================= Step Time Energy fmax BFGS: 0 16:04:47 -234.689290 4.297562 BFGS: 1 16:04:47 -233.353646 9.645729 BFGS: 2 16:04:47 -234.716720 2.139316 BFGS: 3 16:04:47 -235.149955 0.600298 BFGS: 4 16:04:47 -235.197323 1.037900 BFGS: 5 16:04:47 -235.255757 0.397439 BFGS: 6 16:04:47 -235.286974 0.271336 BFGS: 7 16:04:47 -235.301003 0.249261 BFGS: 8 16:04:47 -235.326023 0.221593 BFGS: 9 16:04:47 -235.348547 0.245215 BFGS: 10 16:04:47 -235.378237 0.481423 BFGS: 11 16:04:47 -235.406753 0.619997 BFGS: 12 16:04:47 -235.434858 0.379879 BFGS: 13 16:04:47 -235.458281 0.433172 BFGS: 14 16:04:47 -235.484074 0.326895 BFGS: 15 16:04:47 -235.526758 0.302050 BFGS: 16 16:04:47 -235.549175 0.164823 BFGS: 17 16:04:47 -235.562423 0.084845 BFGS: 18 16:04:48 -235.567658 0.082492 BFGS: 19 16:04:48 -235.571110 0.075266 BFGS: 20 16:04:48 -235.574567 0.063607 BFGS: 21 16:04:48 -235.576562 0.059947 BFGS: 22 16:04:48 -235.578222 0.054727 BFGS: 23 16:04:48 -235.579352 0.057881 BFGS: 24 16:04:48 -235.581500 0.067172 BFGS: 25 16:04:48 -235.584343 0.069698 BFGS: 26 16:04:48 -235.586809 0.086775 BFGS: 27 16:04:48 -235.590462 0.098160 BFGS: 28 16:04:48 -235.594128 0.086185 BFGS: 29 16:04:48 -235.597156 0.071188 BFGS: 30 16:04:48 -235.598999 0.065254 BFGS: 31 16:04:49 -235.599682 0.049296 BFGS: 32 16:04:49 -235.600762 0.040020 BFGS: 33 16:04:49 -235.601792 0.018915 BFGS: 34 16:04:49 -235.601976 0.012359 BFGS: 35 16:04:49 -235.602080 0.012142 BFGS: 36 16:04:49 -235.602143 0.009174 BFGS: 37 16:04:49 -235.602174 0.008790 BFGS: 38 16:04:50 -235.602159 0.006063 BFGS: 39 16:04:50 -235.602142 0.006502 BFGS: 40 16:04:50 -235.602132 0.006813 BFGS: 41 16:04:51 -235.602127 0.007103 BFGS: 42 16:04:51 -235.602146 0.008552 BFGS: 43 16:04:51 -235.602221 0.010368 BFGS: 44 16:04:52 -235.602351 0.008116 BFGS: 45 16:04:53 -235.602455 0.003522 BFGS: 46 16:04:53 -235.602488 0.003789 BFGS: 47 16:04:54 -235.602492 0.003867 BFGS: 48 16:04:54 -235.602496 0.003935 BFGS: 49 16:04:54 -235.602501 0.003965 BFGS: 50 16:04:55 -235.602511 0.003822 BFGS: 51 16:04:55 -235.602524 0.004114 BFGS: 52 16:04:55 -235.602533 0.004214 BFGS: 53 16:04:55 -235.602531 0.002494 BFGS: 54 16:04:56 -235.602527 0.000813 BFGS: 55 16:04:56 -235.602527 0.000812 BFGS: 56 16:04:56 -235.602527 0.000801 BFGS: 57 16:04:57 -235.602527 0.000789 BFGS: 58 16:04:57 -235.602528 0.000769 BFGS: 59 16:04:58 -235.602529 0.000756 BFGS: 60 16:04:58 -235.602530 0.000682 BFGS: 61 16:04:58 -235.602532 0.000487 BFGS: 62 16:04:58 -235.602532 0.000247 BFGS: 63 16:04:59 -235.602531 0.000102 BFGS: 64 16:04:59 -235.602530 0.000024 BFGS: 65 16:04:59 -235.602530 0.000003 BFGS: 66 16:04:59 -235.602530 0.000000 BFGS: 67 16:04:59 -235.602530 0.000000 BFGS: 68 16:04:59 -235.602530 0.000000 Minimization converged after 68 steps. Maximum force component: 2.0964867839406866e-09 eV/Angstrom Maximum stress component: 4.196240199138464e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[8.10361496e-01 4.13390351e-02 1.36714933e-01] [6.89638504e-01 4.58660965e-01 6.36714933e-01] [1.89638504e-01 4.13390351e-02 3.63285067e-01] [3.10361496e-01 4.58660965e-01 8.63285067e-01] [1.89638504e-01 9.58660965e-01 8.63285067e-01] [3.10361496e-01 5.41339035e-01 3.63285067e-01] [8.10361496e-01 9.58660965e-01 6.36714933e-01] [6.89638504e-01 5.41339035e-01 1.36714933e-01] [6.10445511e-01 3.03895102e-01 5.61167583e-02] [8.89554489e-01 1.96104898e-01 5.56116758e-01] [3.89554489e-01 3.03895102e-01 4.43883242e-01] [1.10445511e-01 1.96104898e-01 9.43883242e-01] [3.89554489e-01 6.96104898e-01 9.43883242e-01] [1.10445511e-01 8.03895102e-01 4.43883242e-01] [6.10445511e-01 6.96104898e-01 5.56116758e-01] [8.89554489e-01 8.03895102e-01 5.61167583e-02] [8.96055908e-01 3.69262999e-01 9.50686119e-01] [6.03944092e-01 1.30737001e-01 4.50686119e-01] [1.03944092e-01 3.69262999e-01 5.49313881e-01] [3.96055908e-01 1.30737001e-01 4.93138808e-02] [1.03944092e-01 6.30737001e-01 4.93138808e-02] [3.96055908e-01 8.69262999e-01 5.49313881e-01] [8.96055908e-01 6.30737001e-01 4.50686119e-01] [6.03944092e-01 8.69262999e-01 9.50686119e-01] [0.00000000e+00 7.19478356e-01 2.50000000e-01] [5.00000000e-01 7.80521644e-01 7.50000000e-01] [7.14113291e-34 2.80521644e-01 7.50000000e-01] [5.00000000e-01 2.19478356e-01 2.50000000e-01] [2.19979946e-01 8.30109332e-02 4.78145332e-02] [2.80020054e-01 4.16989067e-01 5.47814533e-01] [7.80020054e-01 8.30109332e-02 4.52185467e-01] [7.19979946e-01 4.16989067e-01 9.52185467e-01] [7.80020054e-01 9.16989067e-01 9.52185467e-01] [7.19979946e-01 5.83010933e-01 4.52185467e-01] [2.19979946e-01 9.16989067e-01 5.47814533e-01] [2.80020054e-01 5.83010933e-01 4.78145332e-02]] cellpar = Cell([[8.686811472586859, 2.4173337130286233e-36, 0.0], [-3.483805220611484e-35, 10.532665790507444, 0.0], [0.0, 0.0, 4.807460818326964]]) forces = [[-8.95358571e-10 -8.41042211e-10 1.64174790e-09] [ 8.95358571e-10 8.41042211e-10 1.64174790e-09] [ 8.95358571e-10 -8.41042211e-10 -1.64174790e-09] [-8.95358571e-10 8.41042211e-10 -1.64174790e-09] [ 8.95358571e-10 8.41042211e-10 -1.64174790e-09] [-8.95358571e-10 -8.41042211e-10 -1.64174790e-09] [-8.95358571e-10 8.41042211e-10 1.64174790e-09] [ 8.95358571e-10 -8.41042211e-10 1.64174790e-09] [ 1.33615789e-09 1.48491437e-09 -8.91029356e-10] [-1.33615789e-09 -1.48491437e-09 -8.91029356e-10] [-1.33615789e-09 1.48491437e-09 8.91029356e-10] [ 1.33615789e-09 -1.48491437e-09 8.91029356e-10] [-1.33615789e-09 -1.48491437e-09 8.91029356e-10] [ 1.33615789e-09 1.48491437e-09 8.91029356e-10] [ 1.33615789e-09 -1.48491437e-09 -8.91029356e-10] [-1.33615789e-09 1.48491437e-09 -8.91029356e-10] [-2.09648678e-09 1.54130124e-10 -5.46265535e-10] [ 2.09648678e-09 -1.54130124e-10 -5.46265535e-10] [ 2.09648678e-09 1.54130124e-10 5.46265535e-10] [-2.09648678e-09 -1.54130124e-10 5.46265535e-10] [ 2.09648678e-09 -1.54130124e-10 5.46265535e-10] [-2.09648678e-09 1.54130124e-10 5.46265535e-10] [-2.09648678e-09 -1.54130124e-10 -5.46265535e-10] [ 2.09648678e-09 1.54130124e-10 -5.46265535e-10] [ 1.40926545e-45 -4.26066356e-10 0.00000000e+00] [-1.40926545e-45 4.26066356e-10 0.00000000e+00] [-1.40926545e-45 4.26066356e-10 0.00000000e+00] [ 1.40926545e-45 -4.26066356e-10 0.00000000e+00] [-8.76194525e-10 5.77507848e-10 6.39927683e-10] [ 8.76194525e-10 -5.77507848e-10 6.39927683e-10] [ 8.76194525e-10 5.77507848e-10 -6.39927683e-10] [-8.76194525e-10 -5.77507848e-10 -6.39927683e-10] [ 8.76194525e-10 -5.77507848e-10 -6.39927683e-10] [-8.76194525e-10 5.77507848e-10 -6.39927683e-10] [-8.76194525e-10 -5.77507848e-10 6.39927683e-10] [ 8.76194525e-10 5.77507848e-10 6.39927683e-10]] stress = [2.82871480e-11 3.82700261e-11 4.19624020e-11 0.00000000e+00 0.00000000e+00 8.62187522e-33] energy per atom = -6.448508109329076 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0