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 17:00:07 -10.762261 2.215487 BFGS: 1 17:00:07 -10.721590 2.863341 BFGS: 2 17:00:07 -10.831752 0.059686 BFGS: 3 17:00:08 -10.831802 0.028037 BFGS: 4 17:00:08 -10.831821 0.021024 BFGS: 5 17:00:08 -10.831967 0.069178 BFGS: 6 17:00:08 -10.832228 0.124893 BFGS: 7 17:00:08 -10.832880 0.190884 BFGS: 8 17:00:08 -10.833781 0.193638 BFGS: 9 17:00:08 -10.834478 0.124089 BFGS: 10 17:00:09 -10.834684 0.012356 BFGS: 11 17:00:09 -10.834705 0.021060 BFGS: 12 17:00:09 -10.834716 0.011138 BFGS: 13 17:00:09 -10.834719 0.007908 BFGS: 14 17:00:09 -10.834721 0.007899 BFGS: 15 17:00:09 -10.834727 0.016829 BFGS: 16 17:00:10 -10.834741 0.032029 BFGS: 17 17:00:10 -10.834776 0.056295 BFGS: 18 17:00:10 -10.834858 0.088908 BFGS: 19 17:00:10 -10.835029 0.119226 BFGS: 20 17:00:10 -10.835236 0.107635 BFGS: 21 17:00:10 -10.835343 0.054100 BFGS: 22 17:00:11 -10.835384 0.007944 BFGS: 23 17:00:11 -10.835386 0.004100 BFGS: 24 17:00:11 -10.835387 0.004079 BFGS: 25 17:00:11 -10.835395 0.010221 BFGS: 26 17:00:11 -10.835409 0.018722 BFGS: 27 17:00:11 -10.835445 0.030671 BFGS: 28 17:00:12 -10.835502 0.037280 BFGS: 29 17:00:12 -10.835556 0.032226 BFGS: 30 17:00:12 -10.835585 0.016252 BFGS: 31 17:00:12 -10.835593 0.001768 BFGS: 32 17:00:12 -10.835593 0.001182 BFGS: 33 17:00:12 -10.835594 0.001156 BFGS: 34 17:00:12 -10.835594 0.001105 BFGS: 35 17:00:13 -10.835594 0.001037 BFGS: 36 17:00:13 -10.835595 0.000927 BFGS: 37 17:00:13 -10.835597 0.001195 BFGS: 38 17:00:13 -10.835602 0.001561 BFGS: 39 17:00:13 -10.835608 0.001807 BFGS: 40 17:00:13 -10.835612 0.000990 BFGS: 41 17:00:13 -10.835614 0.000297 BFGS: 42 17:00:14 -10.835614 0.000270 BFGS: 43 17:00:14 -10.835614 0.000266 BFGS: 44 17:00:14 -10.835614 0.000278 BFGS: 45 17:00:14 -10.835614 0.000299 BFGS: 46 17:00:14 -10.835614 0.000366 BFGS: 47 17:00:14 -10.835614 0.000465 BFGS: 48 17:00:14 -10.835615 0.000499 BFGS: 49 17:00:15 -10.835616 0.000436 BFGS: 50 17:00:15 -10.835619 0.002536 BFGS: 51 17:00:15 -10.835621 0.002502 BFGS: 52 17:00:15 -10.835622 0.001908 BFGS: 53 17:00:15 -10.835622 0.000644 BFGS: 54 17:00:15 -10.835622 0.000312 BFGS: 55 17:00:16 -10.835622 0.000222 BFGS: 56 17:00:16 -10.835622 0.000023 BFGS: 57 17:00:16 -10.835622 0.000003 BFGS: 58 17:00:16 -10.835622 0.000000 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 17:00:29 -10.050247 1.784122 BFGS: 1 17:00:29 -10.038163 2.498675 BFGS: 2 17:00:30 -10.124620 0.644956 BFGS: 3 17:00:30 -10.143880 0.627371 BFGS: 4 17:00:30 -10.218415 0.766359 BFGS: 5 17:00:30 -10.284939 0.817510 BFGS: 6 17:00:31 -10.345624 0.808681 BFGS: 7 17:00:31 -10.400874 0.782787 BFGS: 8 17:00:31 -10.450772 0.754100 BFGS: 9 17:00:31 -10.495449 0.702313 BFGS: 10 17:00:31 -10.535163 0.640420 BFGS: 11 17:00:31 -10.570271 0.576549 BFGS: 12 17:00:32 -10.601181 0.515338 BFGS: 13 17:00:32 -10.628311 0.459073 BFGS: 14 17:00:32 -10.652058 0.408555 BFGS: 15 17:00:32 -10.672791 0.363737 BFGS: 16 17:00:32 -10.690842 0.324141 BFGS: 17 17:00:33 -10.706507 0.289119 BFGS: 18 17:00:33 -10.720051 0.258000 BFGS: 19 17:00:33 -10.731711 0.230167 BFGS: 20 17:00:33 -10.741697 0.205078 BFGS: 21 17:00:33 -10.750196 0.182279 BFGS: 22 17:00:33 -10.757377 0.161388 BFGS: 23 17:00:33 -10.763389 0.142093 BFGS: 24 17:00:34 -10.768367 0.124128 BFGS: 25 17:00:34 -10.772432 0.107271 BFGS: 26 17:00:34 -10.775692 0.091325 BFGS: 27 17:00:34 -10.778242 0.076109 BFGS: 28 17:00:34 -10.780171 0.061438 BFGS: 29 17:00:34 -10.781555 0.047105 BFGS: 30 17:00:34 -10.782463 0.032821 BFGS: 31 17:00:34 -10.782960 0.018064 BFGS: 32 17:00:35 -10.783100 0.012776 BFGS: 33 17:00:35 -10.783107 0.013000 BFGS: 34 17:00:35 -10.783116 0.013165 BFGS: 35 17:00:35 -10.783142 0.013444 BFGS: 36 17:00:35 -10.783203 0.016949 BFGS: 37 17:00:35 -10.783356 0.027739 BFGS: 38 17:00:35 -10.783683 0.041110 BFGS: 39 17:00:35 -10.784199 0.061290 BFGS: 40 17:00:35 -10.784525 0.065120 BFGS: 41 17:00:36 -10.784762 0.041894 BFGS: 42 17:00:36 -10.784852 0.008976 BFGS: 43 17:00:36 -10.784865 0.008119 BFGS: 44 17:00:36 -10.784871 0.007867 BFGS: 45 17:00:36 -10.784892 0.010430 BFGS: 46 17:00:36 -10.784941 0.019607 BFGS: 47 17:00:36 -10.785072 0.048305 BFGS: 48 17:00:37 -10.785328 0.133680 BFGS: 49 17:00:37 -10.785793 0.198684 BFGS: 50 17:00:37 -10.786346 0.217848 BFGS: 51 17:00:37 -10.787004 0.214367 BFGS: 52 17:00:37 -10.787752 0.218269 BFGS: 53 17:00:37 -10.788528 0.197033 BFGS: 54 17:00:37 -10.789342 0.238093 BFGS: 55 17:00:37 -10.790156 0.193377 BFGS: 56 17:00:38 -10.791000 0.234077 BFGS: 57 17:00:38 -10.791959 0.215875 BFGS: 58 17:00:38 -10.792987 0.225875 BFGS: 59 17:00:38 -10.794162 0.196900 BFGS: 60 17:00:38 -10.795306 0.236148 BFGS: 61 17:00:38 -10.796713 0.183183 BFGS: 62 17:00:38 -10.797964 0.252536 BFGS: 63 17:00:39 -10.799509 0.242769 BFGS: 64 17:00:39 -10.801204 0.243213 BFGS: 65 17:00:39 -10.803104 0.226046 BFGS: 66 17:00:39 -10.805227 0.225023 BFGS: 67 17:00:39 -10.807541 0.185027 BFGS: 68 17:00:39 -10.810212 0.294421 BFGS: 69 17:00:39 -10.812586 0.213416 BFGS: 70 17:00:40 -10.815518 0.382746 BFGS: 71 17:00:40 -10.818237 0.252293 BFGS: 72 17:00:40 -10.821269 0.317303 BFGS: 73 17:00:40 -10.823444 0.269786 BFGS: 74 17:00:40 -10.825788 0.158857 BFGS: 75 17:00:40 -10.826137 0.093003 BFGS: 76 17:00:40 -10.826692 0.192258 BFGS: 77 17:00:41 -10.827310 0.062915 BFGS: 78 17:00:41 -10.827577 0.058558 BFGS: 79 17:00:41 -10.827701 0.053061 BFGS: 80 17:00:41 -10.828026 0.016366 BFGS: 81 17:00:41 -10.828123 0.099750 BFGS: 82 17:00:41 -10.828261 0.015397 BFGS: 83 17:00:42 -10.828305 0.017340 BFGS: 84 17:00:42 -10.828345 0.051108 BFGS: 85 17:00:42 -10.828390 0.027776 BFGS: 86 17:00:42 -10.828453 0.013361 BFGS: 87 17:00:42 -10.828486 0.012192 BFGS: 88 17:00:42 -10.828524 0.012081 BFGS: 89 17:00:42 -10.828511 0.040265 BFGS: 90 17:00:43 -10.828548 0.019616 BFGS: 91 17:00:43 -10.828558 0.016950 BFGS: 92 17:00:43 -10.828533 0.050583 BFGS: 93 17:00:43 -10.828577 0.021471 BFGS: 94 17:00:43 -10.828588 0.019704 BFGS: 95 17:00:43 -10.828596 0.042100 BFGS: 96 17:00:43 -10.828628 0.016973 BFGS: 97 17:00:44 -10.828650 0.017342 BFGS: 98 17:00:44 -10.828732 0.026271 BFGS: 99 17:00:44 -10.828829 0.008326 BFGS: 100 17:00:44 -10.828978 0.014430 BFGS: 101 17:00:44 -10.828839 0.162494 BFGS: 102 17:00:44 -10.829094 0.006074 BFGS: 103 17:00:44 -10.829105 0.039122 BFGS: 104 17:00:45 -10.829117 0.031206 BFGS: 105 17:00:45 -10.829144 0.015228 BFGS: 106 17:00:45 -10.829193 0.006492 BFGS: 107 17:00:45 -10.829426 0.037914 BFGS: 108 17:00:45 -10.829531 0.098532 BFGS: 109 17:00:45 -10.829637 0.049298 BFGS: 110 17:00:45 -10.829806 0.052482 BFGS: 111 17:00:46 -10.830052 0.058129 BFGS: 112 17:00:46 -10.830256 0.005158 BFGS: 113 17:00:46 -10.830214 0.127304 BFGS: 114 17:00:46 -10.830420 0.018573 BFGS: 115 17:00:46 -10.830524 0.007847 BFGS: 116 17:00:46 -10.830499 0.145922 BFGS: 117 17:00:46 -10.830656 0.005045 BFGS: 118 17:00:47 -10.830712 0.010110 BFGS: 119 17:00:47 -10.830612 0.137032 BFGS: 120 17:00:47 -10.830768 0.012849 BFGS: 121 17:00:47 -10.830796 0.017622 BFGS: 122 17:00:47 -10.830781 0.092980 BFGS: 123 17:00:47 -10.830847 0.015628 BFGS: 124 17:00:47 -10.830865 0.016620 BFGS: 125 17:00:48 -10.830888 0.042119 BFGS: 126 17:00:48 -10.830903 0.012720 BFGS: 127 17:00:48 -10.830912 0.004789 BFGS: 128 17:00:48 -10.830920 0.007315 BFGS: 129 17:00:48 -10.830921 0.001924 BFGS: 130 17:00:48 -10.830921 0.000446 BFGS: 131 17:00:48 -10.830921 0.000553 BFGS: 132 17:00:49 -10.830921 0.000521 BFGS: 133 17:00:49 -10.830921 0.000511 BFGS: 134 17:00:49 -10.830921 0.000486 BFGS: 135 17:00:49 -10.830921 0.000482 BFGS: 136 17:00:49 -10.830922 0.000486 BFGS: 137 17:00:49 -10.830923 0.000707 BFGS: 138 17:00:49 -10.830925 0.003521 BFGS: 139 17:00:50 -10.830931 0.008860 BFGS: 140 17:00:50 -10.830944 0.010107 BFGS: 141 17:00:50 -10.830954 0.018655 BFGS: 142 17:00:50 -10.830943 0.040264 BFGS: 143 17:00:50 -10.830962 0.003614 BFGS: 144 17:00:50 -10.830964 0.000683 BFGS: 145 17:00:50 -10.830964 0.008042 BFGS: 146 17:00:51 -10.830965 0.004176 BFGS: 147 17:00:51 -10.830965 0.002324 BFGS: 148 17:00:51 -10.830968 0.000453 BFGS: 149 17:00:51 -10.830965 0.021142 BFGS: 150 17:00:51 -10.830969 0.000139 BFGS: 151 17:00:51 -10.830970 0.000814 BFGS: 152 17:00:51 -10.830967 0.019924 BFGS: 153 17:00:52 -10.830970 0.000446 BFGS: 154 17:00:52 -10.830971 0.000890 BFGS: 155 17:00:52 -10.830970 0.011046 BFGS: 156 17:00:52 -10.830971 0.000984 BFGS: 157 17:00:52 -10.830971 0.001434 BFGS: 158 17:00:52 -10.830972 0.004377 BFGS: 159 17:00:53 -10.830972 0.001772 BFGS: 160 17:00:53 -10.830972 0.000908 BFGS: 161 17:00:53 -10.830972 0.000407 BFGS: 162 17:00:53 -10.830972 0.000297 BFGS: 163 17:00:53 -10.830972 0.000010 BFGS: 164 17:00:53 -10.830972 0.000008 BFGS: 165 17:00:54 -10.830972 0.000000 BFGS: 166 17:00:54 -10.830972 0.000000 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.