element(s): ['O'] AFLOW prototype label: A_mC4_12_i Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 2 Parameter values for parameter set 0: ['6.1332', '0.61429596', '0.89643253', '135.4539', '0.097219577', '0.15969399'] Parameter values for parameter set 1: ['4.8144', '0.81652958', '0.98066218', '141.8659', '0.18473196', '0.088770687'] model name: Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.09721958 0. 0.15969399]] spacegroup = 12 cell = [[6.1332, 0, 0], [0, 3.7676, 0], [-3.9183491069823, 0, 3.8567530742597]] ========================================= Step Time Energy fmax BFGS: 0 16:21:05 -10.762261 2.2155 BFGS: 1 16:21:05 -10.721590 2.8633 BFGS: 2 16:21:05 -10.831752 0.0597 BFGS: 3 16:21:05 -10.831802 0.0280 BFGS: 4 16:21:05 -10.831821 0.0210 BFGS: 5 16:21:05 -10.831967 0.0692 BFGS: 6 16:21:05 -10.832228 0.1249 BFGS: 7 16:21:05 -10.832880 0.1909 BFGS: 8 16:21:05 -10.833781 0.1936 BFGS: 9 16:21:05 -10.834478 0.1241 BFGS: 10 16:21:05 -10.834684 0.0124 BFGS: 11 16:21:05 -10.834705 0.0211 BFGS: 12 16:21:05 -10.834716 0.0111 BFGS: 13 16:21:05 -10.834719 0.0079 BFGS: 14 16:21:05 -10.834721 0.0079 BFGS: 15 16:21:05 -10.834727 0.0168 BFGS: 16 16:21:05 -10.834741 0.0320 BFGS: 17 16:21:05 -10.834776 0.0563 BFGS: 18 16:21:05 -10.834858 0.0889 BFGS: 19 16:21:05 -10.835029 0.1192 BFGS: 20 16:21:05 -10.835236 0.1076 BFGS: 21 16:21:05 -10.835343 0.0541 BFGS: 22 16:21:05 -10.835384 0.0079 BFGS: 23 16:21:05 -10.835386 0.0041 BFGS: 24 16:21:05 -10.835387 0.0041 BFGS: 25 16:21:05 -10.835395 0.0102 BFGS: 26 16:21:05 -10.835409 0.0187 BFGS: 27 16:21:05 -10.835445 0.0307 BFGS: 28 16:21:05 -10.835502 0.0373 BFGS: 29 16:21:05 -10.835556 0.0322 BFGS: 30 16:21:05 -10.835585 0.0163 BFGS: 31 16:21:06 -10.835593 0.0018 BFGS: 32 16:21:06 -10.835593 0.0012 BFGS: 33 16:21:06 -10.835594 0.0012 BFGS: 34 16:21:06 -10.835594 0.0011 BFGS: 35 16:21:06 -10.835594 0.0010 BFGS: 36 16:21:06 -10.835595 0.0009 BFGS: 37 16:21:06 -10.835597 0.0012 BFGS: 38 16:21:06 -10.835602 0.0016 BFGS: 39 16:21:06 -10.835608 0.0018 BFGS: 40 16:21:06 -10.835612 0.0010 BFGS: 41 16:21:06 -10.835614 0.0003 BFGS: 42 16:21:06 -10.835614 0.0003 BFGS: 43 16:21:06 -10.835614 0.0003 BFGS: 44 16:21:06 -10.835614 0.0003 BFGS: 45 16:21:06 -10.835614 0.0003 BFGS: 46 16:21:06 -10.835614 0.0004 BFGS: 47 16:21:06 -10.835614 0.0005 BFGS: 48 16:21:06 -10.835615 0.0005 BFGS: 49 16:21:06 -10.835616 0.0004 BFGS: 50 16:21:06 -10.835619 0.0025 BFGS: 51 16:21:06 -10.835621 0.0025 BFGS: 52 16:21:06 -10.835622 0.0019 BFGS: 53 16:21:06 -10.835622 0.0006 BFGS: 54 16:21:06 -10.835622 0.0003 BFGS: 55 16:21:06 -10.835622 0.0002 BFGS: 56 16:21:06 -10.835622 0.0000 BFGS: 57 16:21:06 -10.835622 0.0000 BFGS: 58 16:21:06 -10.835622 0.0000 Minimization converged after 58 steps. Maximum force component: 5.212415501044724e-10 eV/Angstrom Maximum stress component: 3.69760042311159e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[0.10370367 0. 0.1555555 ] [0.89629633 0. 0.8444445 ] [0.60370367 0.5 0.1555555 ] [0.39629633 0.5 0.8444445 ]] cellpar = Cell([[6.334557934439041, -5.001778142110757e-18, -0.14062488399056938], [-2.8980165364701405e-18, 3.6581597971938855, 2.6135386173669555e-18], [-4.1328359893316975, 5.762724361280559e-18, 4.156999054622873]]) forces = [[-1.30539078e-10 -2.19181639e-28 -5.21241550e-10] [ 1.30539078e-10 2.19181639e-28 5.21241550e-10] [-1.30539078e-10 -2.19181639e-28 -5.21241550e-10] [ 1.30539078e-10 2.19181639e-28 5.21241550e-10]] stress = [ 3.69760042e-11 1.39586283e-11 2.76684063e-11 -1.43811696e-29 -1.09598332e-11 2.77465096e-29] energy per atom = -2.6018239660344515 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['O'] representative atom coordinates = [[0.18473196 0. 0.08877069]] spacegroup = 12 cell = [[4.8144, 0, 0], [0, 3.9311, 0], [-3.7136218422721, 0, 2.9154221825663]] ========================================= Step Time Energy fmax BFGS: 0 16:21:07 -10.050247 1.7841 BFGS: 1 16:21:07 -10.038163 2.4987 BFGS: 2 16:21:07 -10.124620 0.6450 BFGS: 3 16:21:07 -10.143880 0.6274 BFGS: 4 16:21:07 -10.218415 0.7664 BFGS: 5 16:21:07 -10.284939 0.8175 BFGS: 6 16:21:07 -10.345624 0.8087 BFGS: 7 16:21:07 -10.400874 0.7828 BFGS: 8 16:21:07 -10.450772 0.7541 BFGS: 9 16:21:07 -10.495449 0.7023 BFGS: 10 16:21:07 -10.535163 0.6404 BFGS: 11 16:21:07 -10.570271 0.5765 BFGS: 12 16:21:07 -10.601181 0.5153 BFGS: 13 16:21:07 -10.628311 0.4591 BFGS: 14 16:21:07 -10.652058 0.4086 BFGS: 15 16:21:07 -10.672791 0.3637 BFGS: 16 16:21:07 -10.690842 0.3241 BFGS: 17 16:21:07 -10.706507 0.2891 BFGS: 18 16:21:07 -10.720051 0.2580 BFGS: 19 16:21:07 -10.731711 0.2302 BFGS: 20 16:21:07 -10.741697 0.2051 BFGS: 21 16:21:07 -10.750196 0.1823 BFGS: 22 16:21:07 -10.757377 0.1614 BFGS: 23 16:21:07 -10.763389 0.1421 BFGS: 24 16:21:07 -10.768367 0.1241 BFGS: 25 16:21:07 -10.772432 0.1073 BFGS: 26 16:21:07 -10.775692 0.0913 BFGS: 27 16:21:07 -10.778242 0.0761 BFGS: 28 16:21:07 -10.780171 0.0614 BFGS: 29 16:21:07 -10.781555 0.0471 BFGS: 30 16:21:07 -10.782463 0.0328 BFGS: 31 16:21:07 -10.782960 0.0181 BFGS: 32 16:21:07 -10.783100 0.0128 BFGS: 33 16:21:07 -10.783107 0.0130 BFGS: 34 16:21:07 -10.783116 0.0132 BFGS: 35 16:21:08 -10.783142 0.0134 BFGS: 36 16:21:08 -10.783203 0.0169 BFGS: 37 16:21:08 -10.783356 0.0277 BFGS: 38 16:21:08 -10.783683 0.0411 BFGS: 39 16:21:08 -10.784199 0.0613 BFGS: 40 16:21:08 -10.784525 0.0651 BFGS: 41 16:21:08 -10.784762 0.0419 BFGS: 42 16:21:08 -10.784852 0.0090 BFGS: 43 16:21:08 -10.784865 0.0081 BFGS: 44 16:21:08 -10.784871 0.0079 BFGS: 45 16:21:08 -10.784892 0.0104 BFGS: 46 16:21:08 -10.784941 0.0196 BFGS: 47 16:21:08 -10.785072 0.0483 BFGS: 48 16:21:08 -10.785328 0.1337 BFGS: 49 16:21:08 -10.785793 0.1987 BFGS: 50 16:21:08 -10.786346 0.2178 BFGS: 51 16:21:08 -10.787004 0.2144 BFGS: 52 16:21:08 -10.787752 0.2183 BFGS: 53 16:21:08 -10.788528 0.1970 BFGS: 54 16:21:08 -10.789342 0.2381 BFGS: 55 16:21:08 -10.790156 0.1934 BFGS: 56 16:21:08 -10.791000 0.2341 BFGS: 57 16:21:08 -10.791959 0.2159 BFGS: 58 16:21:08 -10.792987 0.2259 BFGS: 59 16:21:08 -10.794162 0.1969 BFGS: 60 16:21:08 -10.795306 0.2361 BFGS: 61 16:21:08 -10.796713 0.1832 BFGS: 62 16:21:08 -10.797964 0.2525 BFGS: 63 16:21:08 -10.799509 0.2428 BFGS: 64 16:21:08 -10.801204 0.2432 BFGS: 65 16:21:08 -10.803104 0.2260 BFGS: 66 16:21:08 -10.805227 0.2250 BFGS: 67 16:21:08 -10.807541 0.1850 BFGS: 68 16:21:08 -10.810212 0.2944 BFGS: 69 16:21:08 -10.812586 0.2134 BFGS: 70 16:21:08 -10.815518 0.3827 BFGS: 71 16:21:08 -10.818237 0.2523 BFGS: 72 16:21:08 -10.821269 0.3173 BFGS: 73 16:21:08 -10.823444 0.2698 BFGS: 74 16:21:08 -10.825788 0.1589 BFGS: 75 16:21:08 -10.826137 0.0930 BFGS: 76 16:21:08 -10.826692 0.1923 BFGS: 77 16:21:08 -10.827310 0.0629 BFGS: 78 16:21:08 -10.827577 0.0586 BFGS: 79 16:21:08 -10.827701 0.0531 BFGS: 80 16:21:08 -10.828026 0.0164 BFGS: 81 16:21:08 -10.828123 0.0997 BFGS: 82 16:21:08 -10.828261 0.0154 BFGS: 83 16:21:08 -10.828305 0.0173 BFGS: 84 16:21:08 -10.828345 0.0511 BFGS: 85 16:21:08 -10.828390 0.0278 BFGS: 86 16:21:08 -10.828453 0.0134 BFGS: 87 16:21:08 -10.828486 0.0122 BFGS: 88 16:21:08 -10.828524 0.0121 BFGS: 89 16:21:08 -10.828511 0.0403 BFGS: 90 16:21:08 -10.828548 0.0196 BFGS: 91 16:21:08 -10.828558 0.0170 BFGS: 92 16:21:08 -10.828533 0.0506 BFGS: 93 16:21:08 -10.828577 0.0215 BFGS: 94 16:21:08 -10.828588 0.0197 BFGS: 95 16:21:08 -10.828596 0.0421 BFGS: 96 16:21:08 -10.828628 0.0170 BFGS: 97 16:21:08 -10.828650 0.0173 BFGS: 98 16:21:08 -10.828732 0.0263 BFGS: 99 16:21:08 -10.828829 0.0083 BFGS: 100 16:21:08 -10.828978 0.0144 BFGS: 101 16:21:08 -10.828839 0.1625 BFGS: 102 16:21:08 -10.829094 0.0061 BFGS: 103 16:21:08 -10.829105 0.0391 BFGS: 104 16:21:08 -10.829117 0.0312 BFGS: 105 16:21:08 -10.829144 0.0152 BFGS: 106 16:21:08 -10.829193 0.0065 BFGS: 107 16:21:08 -10.829426 0.0379 BFGS: 108 16:21:08 -10.829531 0.0985 BFGS: 109 16:21:08 -10.829637 0.0493 BFGS: 110 16:21:08 -10.829806 0.0525 BFGS: 111 16:21:08 -10.830052 0.0581 BFGS: 112 16:21:08 -10.830256 0.0052 BFGS: 113 16:21:08 -10.830214 0.1273 BFGS: 114 16:21:08 -10.830420 0.0186 BFGS: 115 16:21:09 -10.830524 0.0078 BFGS: 116 16:21:09 -10.830499 0.1459 BFGS: 117 16:21:09 -10.830656 0.0050 BFGS: 118 16:21:09 -10.830712 0.0101 BFGS: 119 16:21:09 -10.830612 0.1370 BFGS: 120 16:21:09 -10.830768 0.0128 BFGS: 121 16:21:09 -10.830796 0.0176 BFGS: 122 16:21:09 -10.830781 0.0930 BFGS: 123 16:21:09 -10.830847 0.0156 BFGS: 124 16:21:09 -10.830865 0.0166 BFGS: 125 16:21:09 -10.830888 0.0421 BFGS: 126 16:21:09 -10.830903 0.0127 BFGS: 127 16:21:09 -10.830912 0.0048 BFGS: 128 16:21:09 -10.830920 0.0073 BFGS: 129 16:21:09 -10.830921 0.0019 BFGS: 130 16:21:09 -10.830921 0.0004 BFGS: 131 16:21:09 -10.830921 0.0006 BFGS: 132 16:21:09 -10.830921 0.0005 BFGS: 133 16:21:09 -10.830921 0.0005 BFGS: 134 16:21:09 -10.830921 0.0005 BFGS: 135 16:21:09 -10.830921 0.0005 BFGS: 136 16:21:09 -10.830922 0.0005 BFGS: 137 16:21:09 -10.830923 0.0007 BFGS: 138 16:21:09 -10.830925 0.0035 BFGS: 139 16:21:09 -10.830931 0.0089 BFGS: 140 16:21:09 -10.830944 0.0101 BFGS: 141 16:21:09 -10.830954 0.0187 BFGS: 142 16:21:09 -10.830943 0.0403 BFGS: 143 16:21:09 -10.830962 0.0036 BFGS: 144 16:21:09 -10.830964 0.0007 BFGS: 145 16:21:09 -10.830964 0.0080 BFGS: 146 16:21:09 -10.830965 0.0042 BFGS: 147 16:21:09 -10.830965 0.0023 BFGS: 148 16:21:09 -10.830968 0.0005 BFGS: 149 16:21:09 -10.830965 0.0211 BFGS: 150 16:21:09 -10.830969 0.0001 BFGS: 151 16:21:09 -10.830970 0.0008 BFGS: 152 16:21:09 -10.830967 0.0199 BFGS: 153 16:21:09 -10.830970 0.0004 BFGS: 154 16:21:09 -10.830971 0.0009 BFGS: 155 16:21:09 -10.830970 0.0110 BFGS: 156 16:21:09 -10.830971 0.0010 BFGS: 157 16:21:09 -10.830971 0.0014 BFGS: 158 16:21:09 -10.830972 0.0044 BFGS: 159 16:21:09 -10.830972 0.0018 BFGS: 160 16:21:09 -10.830972 0.0009 BFGS: 161 16:21:09 -10.830972 0.0004 BFGS: 162 16:21:09 -10.830972 0.0003 BFGS: 163 16:21:09 -10.830972 0.0000 BFGS: 164 16:21:09 -10.830972 0.0000 BFGS: 165 16:21:09 -10.830972 0.0000 BFGS: 166 16:21:09 -10.830972 0.0000 Minimization converged after 166 steps. Maximum force component: 2.482576059752414e-09 eV/Angstrom Maximum stress component: 6.132864268549104e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.99999998e-01 9.63505854e-34 8.65221818e-01] [2.25610752e-09 3.30344864e-33 1.34778182e-01] [4.99999998e-01 5.00000000e-01 8.65221818e-01] [5.00000002e-01 5.00000000e-01 1.34778182e-01]] cellpar = Cell([[5.890313335567041, 4.996737085384266e-18, 0.764837751156363], [4.397913691914435e-18, 5.59685633551509, 4.070877998451783e-17], [-4.043815831634125, 2.4245429277031728e-17, 2.376772974080014]]) forces = [[ 2.48257606e-09 -3.88729695e-27 -3.06048228e-10] [-2.48257606e-09 3.88729695e-27 3.06048228e-10] [ 2.48257606e-09 -3.88729695e-27 -3.06048228e-10] [-2.48257606e-09 3.88729695e-27 3.06048228e-10]] stress = [-2.22362496e-11 3.12230411e-11 2.05724809e-12 -3.42486629e-29 6.13286427e-11 3.37377129e-29] energy per atom = -2.6006614099886725 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_hR2_166_c. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group. Parameter sets [1] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC4_12_i, while relaxed is A_oI4_71_e. Skipping parameter set 1. No parameter sets in this group successfully added a property instance. Skipping this group.