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_ChenowethVanDuinGoddard_2008_CHO__SM_584143153761_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 15:28:33 -10.762261 2.215487 BFGS: 1 15:28:33 -10.721590 2.863341 BFGS: 2 15:28:33 -10.831752 0.059686 BFGS: 3 15:28:33 -10.831802 0.028037 BFGS: 4 15:28:33 -10.831821 0.021024 BFGS: 5 15:28:33 -10.831967 0.069178 BFGS: 6 15:28:33 -10.832228 0.124893 BFGS: 7 15:28:33 -10.832880 0.190884 BFGS: 8 15:28:33 -10.833781 0.193638 BFGS: 9 15:28:33 -10.834478 0.124089 BFGS: 10 15:28:33 -10.834684 0.012356 BFGS: 11 15:28:33 -10.834705 0.021060 BFGS: 12 15:28:33 -10.834716 0.011138 BFGS: 13 15:28:33 -10.834719 0.007908 BFGS: 14 15:28:33 -10.834721 0.007899 BFGS: 15 15:28:33 -10.834727 0.016829 BFGS: 16 15:28:33 -10.834741 0.032029 BFGS: 17 15:28:33 -10.834776 0.056295 BFGS: 18 15:28:33 -10.834858 0.088908 BFGS: 19 15:28:33 -10.835029 0.119226 BFGS: 20 15:28:33 -10.835236 0.107635 BFGS: 21 15:28:33 -10.835343 0.054100 BFGS: 22 15:28:33 -10.835384 0.007944 BFGS: 23 15:28:33 -10.835386 0.004100 BFGS: 24 15:28:33 -10.835387 0.004079 BFGS: 25 15:28:33 -10.835395 0.010221 BFGS: 26 15:28:33 -10.835409 0.018722 BFGS: 27 15:28:34 -10.835445 0.030671 BFGS: 28 15:28:34 -10.835502 0.037280 BFGS: 29 15:28:34 -10.835556 0.032226 BFGS: 30 15:28:34 -10.835585 0.016252 BFGS: 31 15:28:34 -10.835593 0.001768 BFGS: 32 15:28:34 -10.835593 0.001182 BFGS: 33 15:28:34 -10.835594 0.001156 BFGS: 34 15:28:34 -10.835594 0.001105 BFGS: 35 15:28:34 -10.835594 0.001037 BFGS: 36 15:28:34 -10.835595 0.000927 BFGS: 37 15:28:34 -10.835597 0.001195 BFGS: 38 15:28:34 -10.835602 0.001561 BFGS: 39 15:28:34 -10.835608 0.001807 BFGS: 40 15:28:34 -10.835612 0.000990 BFGS: 41 15:28:34 -10.835614 0.000297 BFGS: 42 15:28:34 -10.835614 0.000270 BFGS: 43 15:28:34 -10.835614 0.000266 BFGS: 44 15:28:34 -10.835614 0.000278 BFGS: 45 15:28:34 -10.835614 0.000299 BFGS: 46 15:28:34 -10.835614 0.000366 BFGS: 47 15:28:34 -10.835614 0.000465 BFGS: 48 15:28:34 -10.835615 0.000499 BFGS: 49 15:28:34 -10.835616 0.000436 BFGS: 50 15:28:34 -10.835619 0.002536 BFGS: 51 15:28:34 -10.835621 0.002502 BFGS: 52 15:28:34 -10.835622 0.001908 BFGS: 53 15:28:34 -10.835622 0.000644 BFGS: 54 15:28:34 -10.835622 0.000312 BFGS: 55 15:28:34 -10.835622 0.000222 BFGS: 56 15:28:34 -10.835622 0.000023 BFGS: 57 15:28:34 -10.835622 0.000003 BFGS: 58 15:28:34 -10.835622 0.000000 Minimization converged after 58 steps. Maximum force component: 5.211775686054614e-10 eV/Angstrom Maximum stress component: 3.6975996466599064e-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([[6.334557934439071, -6.200857660496312e-18, -0.14062488398955966], [-3.7979686527365e-18, 3.6581597971938757, 1.2199400704677828e-17], [-4.132835989332344, 1.5991894696668548e-17, 4.156999054622225]]) forces = [[-1.30540463e-10 -1.41228116e-27 -5.21177569e-10] [ 1.30540463e-10 1.41228116e-27 5.21177569e-10] [-1.30540463e-10 -1.41228116e-27 -5.21177569e-10] [ 1.30540463e-10 1.41228116e-27 5.21177569e-10]] stress = [ 3.69759965e-11 1.39586274e-11 2.76668196e-11 -1.88468237e-29 -1.09598482e-11 3.63629255e-29] energy per atom = -2.60182396603445 =============================================== ==== 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 15:28:35 -10.050247 1.784122 BFGS: 1 15:28:35 -10.038163 2.498675 BFGS: 2 15:28:35 -10.124620 0.644956 BFGS: 3 15:28:35 -10.143880 0.627371 BFGS: 4 15:28:35 -10.218415 0.766359 BFGS: 5 15:28:35 -10.284939 0.817510 BFGS: 6 15:28:35 -10.345624 0.808681 BFGS: 7 15:28:35 -10.400874 0.782787 BFGS: 8 15:28:36 -10.450772 0.754100 BFGS: 9 15:28:36 -10.495449 0.702313 BFGS: 10 15:28:36 -10.535163 0.640420 BFGS: 11 15:28:36 -10.570271 0.576549 BFGS: 12 15:28:36 -10.601181 0.515338 BFGS: 13 15:28:36 -10.628311 0.459073 BFGS: 14 15:28:36 -10.652058 0.408555 BFGS: 15 15:28:36 -10.672791 0.363737 BFGS: 16 15:28:36 -10.690842 0.324141 BFGS: 17 15:28:36 -10.706507 0.289119 BFGS: 18 15:28:36 -10.720051 0.258000 BFGS: 19 15:28:36 -10.731711 0.230167 BFGS: 20 15:28:36 -10.741697 0.205078 BFGS: 21 15:28:36 -10.750196 0.182279 BFGS: 22 15:28:36 -10.757377 0.161388 BFGS: 23 15:28:36 -10.763389 0.142093 BFGS: 24 15:28:36 -10.768367 0.124128 BFGS: 25 15:28:36 -10.772432 0.107271 BFGS: 26 15:28:36 -10.775692 0.091325 BFGS: 27 15:28:36 -10.778242 0.076109 BFGS: 28 15:28:36 -10.780171 0.061438 BFGS: 29 15:28:36 -10.781555 0.047105 BFGS: 30 15:28:36 -10.782463 0.032821 BFGS: 31 15:28:36 -10.782960 0.018064 BFGS: 32 15:28:36 -10.783100 0.012776 BFGS: 33 15:28:36 -10.783107 0.013000 BFGS: 34 15:28:36 -10.783116 0.013165 BFGS: 35 15:28:36 -10.783142 0.013444 BFGS: 36 15:28:36 -10.783203 0.016949 BFGS: 37 15:28:36 -10.783356 0.027739 BFGS: 38 15:28:36 -10.783683 0.041110 BFGS: 39 15:28:36 -10.784199 0.061290 BFGS: 40 15:28:36 -10.784525 0.065120 BFGS: 41 15:28:36 -10.784762 0.041894 BFGS: 42 15:28:36 -10.784852 0.008976 BFGS: 43 15:28:36 -10.784865 0.008119 BFGS: 44 15:28:36 -10.784871 0.007867 BFGS: 45 15:28:36 -10.784892 0.010430 BFGS: 46 15:28:36 -10.784941 0.019607 BFGS: 47 15:28:36 -10.785072 0.048305 BFGS: 48 15:28:36 -10.785328 0.133680 BFGS: 49 15:28:36 -10.785793 0.198684 BFGS: 50 15:28:36 -10.786346 0.217848 BFGS: 51 15:28:36 -10.787004 0.214367 BFGS: 52 15:28:36 -10.787752 0.218269 BFGS: 53 15:28:36 -10.788528 0.197033 BFGS: 54 15:28:36 -10.789342 0.238093 BFGS: 55 15:28:36 -10.790156 0.193377 BFGS: 56 15:28:36 -10.791000 0.234077 BFGS: 57 15:28:36 -10.791959 0.215875 BFGS: 58 15:28:36 -10.792987 0.225875 BFGS: 59 15:28:36 -10.794162 0.196900 BFGS: 60 15:28:36 -10.795306 0.236148 BFGS: 61 15:28:36 -10.796713 0.183183 BFGS: 62 15:28:36 -10.797964 0.252536 BFGS: 63 15:28:36 -10.799509 0.242769 BFGS: 64 15:28:36 -10.801204 0.243213 BFGS: 65 15:28:36 -10.803104 0.226046 BFGS: 66 15:28:36 -10.805227 0.225023 BFGS: 67 15:28:36 -10.807541 0.185027 BFGS: 68 15:28:36 -10.810212 0.294421 BFGS: 69 15:28:36 -10.812586 0.213416 BFGS: 70 15:28:36 -10.815518 0.382746 BFGS: 71 15:28:36 -10.818237 0.252293 BFGS: 72 15:28:36 -10.821269 0.317303 BFGS: 73 15:28:36 -10.823444 0.269786 BFGS: 74 15:28:36 -10.825788 0.158857 BFGS: 75 15:28:36 -10.826137 0.093003 BFGS: 76 15:28:36 -10.826692 0.192258 BFGS: 77 15:28:36 -10.827310 0.062915 BFGS: 78 15:28:36 -10.827577 0.058558 BFGS: 79 15:28:37 -10.827701 0.053061 BFGS: 80 15:28:37 -10.828026 0.016366 BFGS: 81 15:28:37 -10.828123 0.099750 BFGS: 82 15:28:37 -10.828261 0.015397 BFGS: 83 15:28:37 -10.828305 0.017340 BFGS: 84 15:28:37 -10.828345 0.051108 BFGS: 85 15:28:37 -10.828390 0.027776 BFGS: 86 15:28:37 -10.828453 0.013361 BFGS: 87 15:28:37 -10.828486 0.012192 BFGS: 88 15:28:37 -10.828524 0.012081 BFGS: 89 15:28:37 -10.828511 0.040266 BFGS: 90 15:28:37 -10.828548 0.019616 BFGS: 91 15:28:37 -10.828558 0.016950 BFGS: 92 15:28:37 -10.828533 0.050583 BFGS: 93 15:28:37 -10.828577 0.021470 BFGS: 94 15:28:37 -10.828588 0.019704 BFGS: 95 15:28:37 -10.828596 0.042100 BFGS: 96 15:28:37 -10.828628 0.016973 BFGS: 97 15:28:37 -10.828650 0.017342 BFGS: 98 15:28:37 -10.828732 0.026271 BFGS: 99 15:28:37 -10.828829 0.008326 BFGS: 100 15:28:37 -10.828978 0.014429 BFGS: 101 15:28:37 -10.828839 0.162494 BFGS: 102 15:28:37 -10.829094 0.006074 BFGS: 103 15:28:37 -10.829105 0.039122 BFGS: 104 15:28:37 -10.829117 0.031206 BFGS: 105 15:28:37 -10.829144 0.015228 BFGS: 106 15:28:37 -10.829193 0.006492 BFGS: 107 15:28:37 -10.829426 0.037913 BFGS: 108 15:28:37 -10.829531 0.098532 BFGS: 109 15:28:37 -10.829637 0.049298 BFGS: 110 15:28:37 -10.829806 0.052482 BFGS: 111 15:28:37 -10.830052 0.058129 BFGS: 112 15:28:37 -10.830256 0.005159 BFGS: 113 15:28:37 -10.830214 0.127308 BFGS: 114 15:28:37 -10.830420 0.018572 BFGS: 115 15:28:37 -10.830524 0.007846 BFGS: 116 15:28:37 -10.830499 0.145921 BFGS: 117 15:28:37 -10.830656 0.005045 BFGS: 118 15:28:37 -10.830712 0.010110 BFGS: 119 15:28:37 -10.830612 0.137033 BFGS: 120 15:28:37 -10.830768 0.012849 BFGS: 121 15:28:37 -10.830796 0.017622 BFGS: 122 15:28:37 -10.830781 0.092981 BFGS: 123 15:28:37 -10.830847 0.015627 BFGS: 124 15:28:37 -10.830865 0.016620 BFGS: 125 15:28:37 -10.830888 0.042120 BFGS: 126 15:28:37 -10.830903 0.012721 BFGS: 127 15:28:37 -10.830912 0.004789 BFGS: 128 15:28:37 -10.830920 0.007315 BFGS: 129 15:28:37 -10.830921 0.001924 BFGS: 130 15:28:37 -10.830921 0.000446 BFGS: 131 15:28:37 -10.830921 0.000553 BFGS: 132 15:28:37 -10.830921 0.000520 BFGS: 133 15:28:37 -10.830921 0.000511 BFGS: 134 15:28:37 -10.830921 0.000486 BFGS: 135 15:28:37 -10.830921 0.000482 BFGS: 136 15:28:37 -10.830922 0.000486 BFGS: 137 15:28:37 -10.830923 0.000706 BFGS: 138 15:28:37 -10.830925 0.003520 BFGS: 139 15:28:37 -10.830931 0.008859 BFGS: 140 15:28:37 -10.830944 0.010107 BFGS: 141 15:28:37 -10.830954 0.018656 BFGS: 142 15:28:37 -10.830943 0.040262 BFGS: 143 15:28:37 -10.830962 0.003615 BFGS: 144 15:28:37 -10.830964 0.000684 BFGS: 145 15:28:37 -10.830964 0.008042 BFGS: 146 15:28:37 -10.830965 0.004175 BFGS: 147 15:28:37 -10.830965 0.002324 BFGS: 148 15:28:38 -10.830968 0.000453 BFGS: 149 15:28:38 -10.830965 0.021142 BFGS: 150 15:28:38 -10.830969 0.000139 BFGS: 151 15:28:38 -10.830970 0.000814 BFGS: 152 15:28:38 -10.830967 0.019922 BFGS: 153 15:28:38 -10.830970 0.000446 BFGS: 154 15:28:38 -10.830971 0.000890 BFGS: 155 15:28:38 -10.830970 0.011044 BFGS: 156 15:28:38 -10.830971 0.000984 BFGS: 157 15:28:38 -10.830971 0.001434 BFGS: 158 15:28:38 -10.830972 0.004376 BFGS: 159 15:28:38 -10.830972 0.001772 BFGS: 160 15:28:38 -10.830972 0.000908 BFGS: 161 15:28:38 -10.830972 0.000407 BFGS: 162 15:28:38 -10.830972 0.000297 BFGS: 163 15:28:38 -10.830972 0.000010 BFGS: 164 15:28:38 -10.830972 0.000008 BFGS: 165 15:28:38 -10.830972 0.000000 BFGS: 166 15:28:38 -10.830972 0.000000 Minimization converged after 166 steps. Maximum force component: 2.4919318409863604e-09 eV/Angstrom Maximum stress component: 6.146018995723022e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O'] basis = [[9.99999998e-01 5.33369312e-34 8.65221818e-01] [2.25368346e-09 1.10114955e-33 1.34778182e-01] [4.99999998e-01 5.00000000e-01 8.65221818e-01] [5.00000002e-01 5.00000000e-01 1.34778182e-01]] cellpar = Cell([[5.890313333976914, 1.2645186468665836e-18, 0.7648377633170315], [-1.6541427061994576e-18, 5.596856335479194, -2.4007260682000905e-18], [-4.043815836536554, 3.147822306506513e-18, 2.3767729657448498]]) forces = [[ 2.49193184e-09 -3.45084287e-28 -3.12337351e-10] [-2.49193184e-09 3.45084287e-28 3.12337351e-10] [ 2.49193184e-09 -3.45084287e-28 -3.12337351e-10] [-2.49193184e-09 3.45084287e-28 3.12337351e-10]] stress = [-2.24811970e-11 3.11497292e-11 1.98554292e-12 1.29327179e-29 6.14601900e-11 -1.27471403e-29] energy per atom = -2.600661409988677 =============================================== 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.