element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC48_68_cegh_i Parameter names: ['a', 'b/a', 'c/a', 'x2', 'z3', 'z4', 'x5', 'y5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8695', '1.0720249', '1.4377025', '0.71230122', '0.13608551', '0.87332086', '0.69524043', '0.81421574', '0.12862622'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'Si'] representative atom coordinates = [[0.25 0. 0.25 ] [0.21230122 0. 0. ] [0. 0. 0.61391449] [0.25 0.25 0.62332086] [0.69524043 0.06421574 0.87862622]] spacegroup = 68 cell = [[7.8695, 0, 0], [0, 8.4363, 0], [0, 0, 11.314]] ========================================= Step Time Energy fmax BFGS: 0 15:07:41 -300.916810 1.748531 BFGS: 1 15:07:41 -301.586466 1.118049 BFGS: 2 15:07:42 -302.585949 2.513838 BFGS: 3 15:07:42 -303.294184 1.339727 BFGS: 4 15:07:43 -303.648014 2.894183 BFGS: 5 15:07:43 -304.241726 1.000140 BFGS: 6 15:07:44 -304.438143 0.828687 BFGS: 7 15:07:44 -304.684181 0.479826 BFGS: 8 15:07:44 -304.730852 0.429015 BFGS: 9 15:07:45 -304.788009 0.357441 BFGS: 10 15:07:45 -304.874207 0.288790 BFGS: 11 15:07:45 -304.890099 0.214801 BFGS: 12 15:07:46 -304.891545 0.158616 BFGS: 13 15:07:46 -304.892168 0.159680 BFGS: 14 15:07:46 -304.898950 0.152571 BFGS: 15 15:07:47 -304.902784 0.187949 BFGS: 16 15:07:47 -304.905585 0.114792 BFGS: 17 15:07:48 -304.907325 0.088633 BFGS: 18 15:07:48 -304.908944 0.094449 BFGS: 19 15:07:48 -304.911772 0.202641 BFGS: 20 15:07:49 -304.914823 0.252212 BFGS: 21 15:07:49 -304.918042 0.268102 BFGS: 22 15:07:49 -304.921236 0.266191 BFGS: 23 15:07:50 -304.924260 0.255703 BFGS: 24 15:07:50 -304.927093 0.242406 BFGS: 25 15:07:50 -304.929773 0.233645 BFGS: 26 15:07:51 -304.933258 0.214659 BFGS: 27 15:07:51 -304.938360 0.193220 BFGS: 28 15:07:51 -304.949144 0.161344 BFGS: 29 15:07:52 -304.958097 0.169267 BFGS: 30 15:07:52 -304.963914 0.188513 BFGS: 31 15:07:52 -304.969571 0.215293 BFGS: 32 15:07:53 -304.974878 0.311028 BFGS: 33 15:07:53 -304.980595 0.408529 BFGS: 34 15:07:53 -304.986564 0.501927 BFGS: 35 15:07:54 -304.992768 0.593074 BFGS: 36 15:07:54 -304.998999 0.678672 BFGS: 37 15:07:54 -305.007503 0.761226 BFGS: 38 15:07:55 -305.022547 0.777497 BFGS: 39 15:07:55 -305.030875 0.822715 BFGS: 40 15:07:55 -305.036158 0.760341 BFGS: 41 15:07:56 -305.040897 0.744760 BFGS: 42 15:07:56 -305.076233 0.664991 BFGS: 43 15:07:56 -305.111447 0.550998 BFGS: 44 15:07:57 -305.142931 0.551019 BFGS: 45 15:07:57 -305.173255 0.474264 BFGS: 46 15:07:57 -305.203096 0.458737 BFGS: 47 15:07:58 -305.232734 0.426160 BFGS: 48 15:07:58 -305.261911 0.403663 BFGS: 49 15:07:58 -305.290138 0.382534 BFGS: 50 15:07:59 -305.317035 0.367960 BFGS: 51 15:07:59 -305.342177 0.358928 BFGS: 52 15:07:59 -305.365287 0.356397 BFGS: 53 15:08:00 -305.386073 0.359715 BFGS: 54 15:08:00 -305.404360 0.368322 BFGS: 55 15:08:00 -305.419966 0.381536 BFGS: 56 15:08:00 -305.435702 0.398196 BFGS: 57 15:08:01 -305.448601 0.416048 BFGS: 58 15:08:01 -305.458509 0.433375 BFGS: 59 15:08:01 -305.470359 0.450200 BFGS: 60 15:08:02 -305.479918 0.459712 BFGS: 61 15:08:02 -305.485674 0.453366 BFGS: 62 15:08:02 -305.505066 0.589183 BFGS: 63 15:08:02 -305.539738 0.419247 BFGS: 64 15:08:03 -305.556119 0.316808 BFGS: 65 15:08:03 -305.568234 0.234538 BFGS: 66 15:08:03 -305.574890 0.170463 BFGS: 67 15:08:03 -305.577902 0.147584 BFGS: 68 15:08:03 -305.578741 0.176004 BFGS: 69 15:08:04 -305.579149 0.202316 BFGS: 70 15:08:04 -305.579474 0.220337 BFGS: 71 15:08:04 -305.579935 0.244753 BFGS: 72 15:08:05 -305.580864 0.286783 BFGS: 73 15:08:05 -305.582348 0.346582 BFGS: 74 15:08:05 -305.583807 0.389377 BFGS: 75 15:08:06 -305.584837 0.402545 BFGS: 76 15:08:06 -305.585210 0.386193 BFGS: 77 15:08:06 -305.585683 0.360986 BFGS: 78 15:08:06 -305.586627 0.326231 BFGS: 79 15:08:07 -305.588828 0.272988 BFGS: 80 15:08:07 -305.591377 0.235806 BFGS: 81 15:08:07 -305.593695 0.213708 BFGS: 82 15:08:07 -305.595726 0.200836 BFGS: 83 15:08:08 -305.597284 0.197782 BFGS: 84 15:08:08 -305.598155 0.208549 BFGS: 85 15:08:08 -305.598205 0.215709 BFGS: 86 15:08:08 -305.598210 0.220441 BFGS: 87 15:08:09 -305.598204 0.224721 BFGS: 88 15:08:09 -305.598200 0.226283 BFGS: 89 15:08:09 -305.598192 0.228967 BFGS: 90 15:08:09 -305.598189 0.230003 BFGS: 91 15:08:09 -305.598182 0.233667 BFGS: 92 15:08:10 -305.598178 0.238345 BFGS: 93 15:08:10 -305.598187 0.246632 BFGS: 94 15:08:10 -305.598240 0.259468 BFGS: 95 15:08:10 -305.598431 0.280192 BFGS: 96 15:08:10 -305.599005 0.312489 BFGS: 97 15:08:10 -305.600607 0.361330 BFGS: 98 15:08:10 -305.604451 0.421778 BFGS: 99 15:08:11 -305.609921 0.458364 BFGS: 100 15:08:11 -305.616743 0.472899 BFGS: 101 15:08:11 -305.624666 0.469662 BFGS: 102 15:08:11 -305.633372 0.451178 BFGS: 103 15:08:12 -305.642494 0.419029 BFGS: 104 15:08:12 -305.651608 0.374364 BFGS: 105 15:08:12 -305.660239 0.318097 BFGS: 106 15:08:12 -305.667877 0.250910 BFGS: 107 15:08:13 -305.673994 0.173036 BFGS: 108 15:08:13 -305.677772 0.092038 BFGS: 109 15:08:13 -305.679287 0.009155 BFGS: 110 15:08:14 -305.679320 0.003476 BFGS: 111 15:08:14 -305.679337 0.000506 BFGS: 112 15:08:14 -305.679335 0.000196 BFGS: 113 15:08:14 -305.679334 0.000012 BFGS: 114 15:08:14 -305.679334 0.000002 BFGS: 115 15:08:14 -305.679334 0.000001 BFGS: 116 15:08:14 -305.679334 0.000000 BFGS: 117 15:08:14 -305.679334 0.000000 Minimization converged after 117 steps. Maximum force component: 3.065052516917503e-09 eV/Angstrom Maximum stress component: 2.704864530669791e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.50000000e-01 2.81960211e-34 2.50000000e-01] [2.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 7.50000000e-01] [7.50000000e-01 5.00000000e-01 7.50000000e-01] [7.50000000e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 0.00000000e+00 2.50000000e-01] [2.50000000e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 1.67961760e-32 7.50000000e-01] [2.32490460e-01 1.02063818e-36 6.07730866e-36] [2.67509540e-01 5.00000000e-01 1.92929158e-36] [7.67509540e-01 0.00000000e+00 3.34005700e-36] [7.32490460e-01 5.00000000e-01 1.09267308e-36] [7.67509540e-01 5.00000000e-01 5.00000000e-01] [7.32490460e-01 1.02396693e-35 5.00000000e-01] [2.32490460e-01 5.00000000e-01 5.00000000e-01] [2.67509540e-01 2.42330467e-38 5.00000000e-01] [1.00000000e+00 0.00000000e+00 6.43614706e-01] [5.00000000e-01 5.00000000e-01 6.43614706e-01] [1.00000000e+00 0.00000000e+00 3.56385294e-01] [5.00000000e-01 5.00000000e-01 3.56385294e-01] [1.00000000e+00 5.00000000e-01 8.56385294e-01] [5.00000000e-01 0.00000000e+00 8.56385294e-01] [1.00000000e+00 5.00000000e-01 1.43614706e-01] [5.00000000e-01 0.00000000e+00 1.43614706e-01] [2.50000000e-01 2.50000000e-01 6.30109441e-01] [7.50000000e-01 2.50000000e-01 3.69890559e-01] [7.50000000e-01 2.50000000e-01 8.69890559e-01] [2.50000000e-01 2.50000000e-01 1.30109441e-01] [7.50000000e-01 7.50000000e-01 6.30109441e-01] [2.50000000e-01 7.50000000e-01 3.69890559e-01] [2.50000000e-01 7.50000000e-01 8.69890559e-01] [7.50000000e-01 7.50000000e-01 1.30109441e-01] [6.97557104e-01 6.95858239e-02 8.73351623e-01] [8.02442896e-01 4.30414176e-01 8.73351623e-01] [3.02442896e-01 6.95858239e-02 1.26648377e-01] [1.97557104e-01 4.30414176e-01 1.26648377e-01] [3.02442896e-01 4.30414176e-01 6.26648377e-01] [1.97557104e-01 6.95858239e-02 6.26648377e-01] [6.97557104e-01 4.30414176e-01 3.73351623e-01] [8.02442896e-01 6.95858239e-02 3.73351623e-01] [1.97557104e-01 5.69585824e-01 8.73351623e-01] [3.02442896e-01 9.30414176e-01 8.73351623e-01] [8.02442896e-01 5.69585824e-01 1.26648377e-01] [6.97557104e-01 9.30414176e-01 1.26648377e-01] [8.02442896e-01 9.30414176e-01 6.26648377e-01] [6.97557104e-01 5.69585824e-01 6.26648377e-01] [1.97557104e-01 9.30414176e-01 3.73351623e-01] [3.02442896e-01 5.69585824e-01 3.73351623e-01]] cellpar = Cell([7.458251981232945, 8.705128756155352, 11.557395917207804]) forces = [[ 7.53090996e-28 0.00000000e+00 -4.37624535e-28] [ 3.76545498e-28 -3.84559602e-28 1.45874845e-28] [-3.76545498e-28 0.00000000e+00 0.00000000e+00] [ 9.41363745e-29 -4.39496688e-28 -1.45874845e-28] [-3.76545498e-28 4.39496688e-28 -2.91749690e-28] [-3.76545498e-28 -8.78993376e-28 -2.91749690e-28] [ 7.53090996e-28 4.39496688e-28 -4.37624535e-28] [-3.76545498e-28 0.00000000e+00 2.91749690e-28] [ 1.05808049e-09 -3.43356788e-30 9.11717781e-30] [-1.05808049e-09 3.00437189e-30 0.00000000e+00] [-1.05808049e-09 1.71678394e-30 9.11717781e-30] [ 1.05808049e-09 -1.71678394e-30 1.82343556e-29] [-1.05808049e-09 3.43356788e-30 0.00000000e+00] [ 1.05808049e-09 -3.43356788e-30 0.00000000e+00] [ 1.05808049e-09 -1.71678394e-30 0.00000000e+00] [-1.05808049e-09 1.71678394e-30 -9.11717781e-30] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [ 0.00000000e+00 0.00000000e+00 -7.92121861e-10] [-2.94176170e-30 -9.27063326e-29 -4.61608325e-10] [ 0.00000000e+00 5.49370860e-29 4.61608325e-10] [ 0.00000000e+00 5.49370860e-29 4.61608325e-10] [ 1.47088085e-30 8.24056290e-29 -4.61608325e-10] [-2.94176170e-30 0.00000000e+00 -4.61608325e-10] [ 2.94176170e-30 7.55384933e-29 4.61608325e-10] [ 7.35440426e-31 3.09021109e-29 4.61608325e-10] [-5.88352341e-30 0.00000000e+00 -4.61608325e-10] [-2.87277737e-09 -1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 -3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 3.06505252e-09] [-2.87277737e-09 -1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 -3.06505252e-09] [ 2.87277737e-09 1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 -1.99960435e-09 -3.06505252e-09] [-2.87277737e-09 1.99960435e-09 3.06505252e-09] [ 2.87277737e-09 -1.99960435e-09 3.06505252e-09]] stress = [ 2.27116934e-11 -5.42949140e-12 -2.70486453e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.272312833690873 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0