element(s): ['O'] AFLOW prototype label: A_mC16_12_2ij Parameter names: ['a', 'b/a', 'c/a', 'beta', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['8.8714', '0.72872376', '0.90691435', '149.5346', '0.035798797', '0.8320927', '0.27785058', '0.13359954', '0.37903066', '0.26389389', '0.84925787'] model name: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O'] representative atom coordinates = [[0.7962939 0. 0.76049511] [0.85574896 0. 0.57789838] [0.97022721 0.76389389 0.09119655]] spacegroup = 12 cell = [[9.5678, 0, 0], [0, 6.4648, 0], [-2.4667174184809, 0, 3.7823205228224]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 -40.486027 3.406391 BFGS: 1 15:20:41 -41.088838 3.552448 BFGS: 2 15:20:41 -42.111313 1.478281 BFGS: 3 15:20:41 -43.041477 1.276126 BFGS: 4 15:20:41 -43.711643 1.442287 BFGS: 5 15:20:41 -44.258451 1.302073 BFGS: 6 15:20:41 -44.682676 1.017270 BFGS: 7 15:20:41 -44.978731 0.655494 BFGS: 8 15:20:41 -45.152570 0.350912 BFGS: 9 15:20:41 -45.215965 0.207223 BFGS: 10 15:20:41 -45.219402 0.205289 BFGS: 11 15:20:41 -45.226494 0.200748 BFGS: 12 15:20:41 -45.249465 0.189685 BFGS: 13 15:20:41 -45.274652 0.184409 BFGS: 14 15:20:41 -45.301824 0.179064 BFGS: 15 15:20:41 -45.330004 0.173762 BFGS: 16 15:20:41 -45.358322 0.168435 BFGS: 17 15:20:41 -45.386085 0.163026 BFGS: 18 15:20:41 -45.412781 0.157510 BFGS: 19 15:20:41 -45.438062 0.151886 BFGS: 20 15:20:41 -45.461721 0.146169 BFGS: 21 15:20:41 -45.483668 0.140380 BFGS: 22 15:20:41 -45.503892 0.138190 BFGS: 23 15:20:41 -45.522444 0.136240 BFGS: 24 15:20:41 -45.539407 0.134442 BFGS: 25 15:20:41 -45.554885 0.132758 BFGS: 26 15:20:41 -45.568989 0.131154 BFGS: 27 15:20:41 -45.581825 0.129596 BFGS: 28 15:20:41 -45.593492 0.128055 BFGS: 29 15:20:41 -45.604075 0.126496 BFGS: 30 15:20:41 -45.613645 0.124886 BFGS: 31 15:20:41 -45.622227 0.123190 BFGS: 32 15:20:41 -45.629868 0.121366 BFGS: 33 15:20:41 -45.636599 0.119362 BFGS: 34 15:20:41 -45.642437 0.117118 BFGS: 35 15:20:41 -45.647382 0.114560 BFGS: 36 15:20:42 -45.651424 0.111591 BFGS: 37 15:20:42 -45.654548 0.108081 BFGS: 38 15:20:42 -45.656743 0.103826 BFGS: 39 15:20:42 -45.658046 0.098445 BFGS: 40 15:20:42 -45.658662 0.093788 BFGS: 41 15:20:42 -45.659594 0.088418 BFGS: 42 15:20:42 -45.662208 0.077345 BFGS: 43 15:20:42 -45.665976 0.066172 BFGS: 44 15:20:42 -45.670974 0.059656 BFGS: 45 15:20:42 -45.677048 0.068168 BFGS: 46 15:20:42 -45.683951 0.072759 BFGS: 47 15:20:42 -45.691380 0.072863 BFGS: 48 15:20:42 -45.698998 0.068607 BFGS: 49 15:20:42 -45.706477 0.076040 BFGS: 50 15:20:42 -45.713547 0.101656 BFGS: 51 15:20:42 -45.720016 0.125518 BFGS: 52 15:20:42 -45.725769 0.144721 BFGS: 53 15:20:42 -45.730748 0.155889 BFGS: 54 15:20:42 -45.734923 0.154769 BFGS: 55 15:20:42 -45.738252 0.135412 BFGS: 56 15:20:42 -45.740608 0.088225 BFGS: 57 15:20:42 -45.741523 0.040128 BFGS: 58 15:20:42 -45.741939 0.045748 BFGS: 59 15:20:42 -45.742733 0.079690 BFGS: 60 15:20:42 -45.743897 0.105261 BFGS: 61 15:20:42 -45.745763 0.117611 BFGS: 62 15:20:42 -45.747654 0.099719 BFGS: 63 15:20:42 -45.749178 0.044388 BFGS: 64 15:20:42 -45.750485 0.031295 BFGS: 65 15:20:42 -45.750980 0.027562 BFGS: 66 15:20:42 -45.751088 0.025763 BFGS: 67 15:20:42 -45.751245 0.025741 BFGS: 68 15:20:42 -45.751360 0.025865 BFGS: 69 15:20:42 -45.751580 0.029786 BFGS: 70 15:20:42 -45.751936 0.026512 BFGS: 71 15:20:42 -45.752622 0.026687 BFGS: 72 15:20:42 -45.753665 0.066647 BFGS: 73 15:20:42 -45.754982 0.114643 BFGS: 74 15:20:42 -45.756510 0.119127 BFGS: 75 15:20:42 -45.757970 0.066650 BFGS: 76 15:20:42 -45.758303 0.041489 BFGS: 77 15:20:42 -45.758433 0.016490 BFGS: 78 15:20:42 -45.758591 0.023678 BFGS: 79 15:20:42 -45.758673 0.022313 BFGS: 80 15:20:42 -45.758742 0.016609 BFGS: 81 15:20:42 -45.758832 0.018064 BFGS: 82 15:20:43 -45.758951 0.029670 BFGS: 83 15:20:43 -45.759087 0.045010 BFGS: 84 15:20:43 -45.759300 0.054001 BFGS: 85 15:20:43 -45.759753 0.076281 BFGS: 86 15:20:43 -45.760439 0.083493 BFGS: 87 15:20:43 -45.761273 0.093139 BFGS: 88 15:20:43 -45.762208 0.098548 BFGS: 89 15:20:43 -45.763239 0.103513 BFGS: 90 15:20:43 -45.764348 0.106919 BFGS: 91 15:20:43 -45.765529 0.109332 BFGS: 92 15:20:43 -45.766775 0.110424 BFGS: 93 15:20:43 -45.768078 0.110109 BFGS: 94 15:20:43 -45.769428 0.108179 BFGS: 95 15:20:43 -45.770811 0.104514 BFGS: 96 15:20:43 -45.772209 0.099118 BFGS: 97 15:20:43 -45.773599 0.092172 BFGS: 98 15:20:43 -45.774961 0.083993 BFGS: 99 15:20:43 -45.776276 0.075125 BFGS: 100 15:20:43 -45.777525 0.071082 BFGS: 101 15:20:43 -45.778696 0.067783 BFGS: 102 15:20:43 -45.779774 0.063243 BFGS: 103 15:20:43 -45.780743 0.057543 BFGS: 104 15:20:43 -45.781585 0.050201 BFGS: 105 15:20:43 -45.782284 0.042847 BFGS: 106 15:20:43 -45.782789 0.027132 BFGS: 107 15:20:43 -45.782670 0.095415 BFGS: 108 15:20:43 -45.783077 0.029990 BFGS: 109 15:20:43 -45.783267 0.027585 BFGS: 110 15:20:44 -45.783384 0.029001 BFGS: 111 15:20:44 -45.783988 0.042359 BFGS: 112 15:20:44 -45.784503 0.050235 BFGS: 113 15:20:44 -45.785601 0.029848 BFGS: 114 15:20:44 -45.786849 0.053736 BFGS: 115 15:20:44 -45.788142 0.052677 BFGS: 116 15:20:44 -45.789412 0.067269 BFGS: 117 15:20:44 -45.790369 0.035971 BFGS: 118 15:20:44 -45.791433 0.040656 BFGS: 119 15:20:44 -45.792362 0.038428 BFGS: 120 15:20:44 -45.793234 0.041442 BFGS: 121 15:20:44 -45.793974 0.037657 BFGS: 122 15:20:44 -45.794669 0.045398 BFGS: 123 15:20:44 -45.795180 0.035871 BFGS: 124 15:20:44 -45.795687 0.048465 BFGS: 125 15:20:44 -45.796024 0.039261 BFGS: 126 15:20:44 -45.796335 0.044173 BFGS: 127 15:20:44 -45.796591 0.043188 BFGS: 128 15:20:44 -45.797011 0.055555 BFGS: 129 15:20:44 -45.797828 0.045448 BFGS: 130 15:20:44 -45.798364 0.046300 BFGS: 131 15:20:44 -45.798703 0.050619 BFGS: 132 15:20:44 -45.799076 0.048358 BFGS: 133 15:20:44 -45.799386 0.020478 BFGS: 134 15:20:44 -45.799628 0.031999 BFGS: 135 15:20:44 -45.799978 0.019781 BFGS: 136 15:20:44 -45.800173 0.025177 BFGS: 137 15:20:45 -45.800267 0.019158 BFGS: 138 15:20:45 -45.800328 0.024491 BFGS: 139 15:20:45 -45.800369 0.024187 BFGS: 140 15:20:45 -45.800417 0.023875 BFGS: 141 15:20:45 -45.800517 0.023962 BFGS: 142 15:20:45 -45.800777 0.026040 BFGS: 143 15:20:45 -45.801352 0.039685 BFGS: 144 15:20:45 -45.802300 0.061074 BFGS: 145 15:20:45 -45.803384 0.074320 BFGS: 146 15:20:45 -45.804590 0.082708 BFGS: 147 15:20:45 -45.805858 0.087547 BFGS: 148 15:20:45 -45.807164 0.089732 BFGS: 149 15:20:45 -45.808487 0.089706 BFGS: 150 15:20:45 -45.809812 0.087911 BFGS: 151 15:20:45 -45.811129 0.084738 BFGS: 152 15:20:45 -45.812430 0.080558 BFGS: 153 15:20:45 -45.813712 0.075785 BFGS: 154 15:20:45 -45.814975 0.070932 BFGS: 155 15:20:45 -45.816219 0.066651 BFGS: 156 15:20:45 -45.817447 0.063724 BFGS: 157 15:20:45 -45.818652 0.062875 BFGS: 158 15:20:46 -45.819813 0.064231 BFGS: 159 15:20:46 -45.820892 0.066637 BFGS: 160 15:20:46 -45.821849 0.068008 BFGS: 161 15:20:46 -45.822665 0.067100 BFGS: 162 15:20:46 -45.823345 0.064153 BFGS: 163 15:20:46 -45.823909 0.059889 BFGS: 164 15:20:46 -45.824382 0.059031 BFGS: 165 15:20:46 -45.824787 0.057999 BFGS: 166 15:20:46 -45.825149 0.053571 BFGS: 167 15:20:46 -45.825497 0.044074 BFGS: 168 15:20:46 -45.825830 0.051778 BFGS: 169 15:20:46 -45.825952 0.045638 BFGS: 170 15:20:46 -45.826223 0.016164 BFGS: 171 15:20:46 -45.826284 0.013002 BFGS: 172 15:20:46 -45.826310 0.002793 BFGS: 173 15:20:46 -45.826313 0.002375 BFGS: 174 15:20:46 -45.826315 0.001957 BFGS: 175 15:20:46 -45.826316 0.002673 BFGS: 176 15:20:46 -45.826318 0.003643 BFGS: 177 15:20:46 -45.826320 0.004061 BFGS: 178 15:20:46 -45.826335 0.011377 BFGS: 179 15:20:46 -45.826351 0.015959 BFGS: 180 15:20:46 -45.826381 0.018095 BFGS: 181 15:20:46 -45.826410 0.013485 BFGS: 182 15:20:46 -45.826429 0.005753 BFGS: 183 15:20:46 -45.826439 0.004381 BFGS: 184 15:20:46 -45.826444 0.003250 BFGS: 185 15:20:47 -45.826446 0.001870 BFGS: 186 15:20:47 -45.826447 0.000619 BFGS: 187 15:20:47 -45.826447 0.000063 BFGS: 188 15:20:47 -45.826447 0.000029 BFGS: 189 15:20:47 -45.826447 0.000008 BFGS: 190 15:20:47 -45.826447 0.000002 BFGS: 191 15:20:47 -45.826447 0.000000 BFGS: 192 15:20:47 -45.826447 0.000000 BFGS: 193 15:20:47 -45.826447 0.000000 BFGS: 194 15:20:47 -45.826447 0.000000 Minimization converged after 194 steps. Maximum force component: 5.371601647969681e-09 eV/Angstrom Maximum stress component: 1.1210193555518467e-10 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'] basis = [[7.20806054e-01 0.00000000e+00 6.16775783e-01] [2.79193946e-01 1.00000000e+00 3.83224217e-01] [2.20806054e-01 5.00000000e-01 6.16775783e-01] [7.79193946e-01 5.00000000e-01 3.83224217e-01] [7.79193946e-01 4.14887310e-18 3.83224218e-01] [2.20806054e-01 1.00000000e+00 6.16775782e-01] [2.79193946e-01 5.00000000e-01 3.83224218e-01] [7.20806054e-01 5.00000000e-01 6.16775782e-01] [9.70806054e-01 7.50000000e-01 1.16775782e-01] [2.91939457e-02 7.50000000e-01 8.83224218e-01] [4.70806054e-01 2.50000000e-01 1.16775782e-01] [5.29193946e-01 2.50000000e-01 8.83224218e-01] [2.91939457e-02 2.50000000e-01 8.83224218e-01] [9.70806054e-01 2.50000000e-01 1.16775782e-01] [5.29193946e-01 7.50000000e-01 8.83224218e-01] [4.70806054e-01 7.50000000e-01 1.16775782e-01]] cellpar = Cell([[9.99412510651801, -4.931483181121066e-16, 1.7764388438149388], [-4.041041996001997e-17, 6.186702678937469, 3.921172352129428e-15], [-1.9507125558544025, 2.2561569707245996e-15, 3.5192990649657183]]) forces = [[ 5.37160165e-09 -2.85480852e-24 -3.68063904e-09] [-5.37160165e-09 2.85480851e-24 3.68063904e-09] [ 5.37160165e-09 -2.85480851e-24 -3.68063904e-09] [-5.37160165e-09 2.85480852e-24 3.68063904e-09] [-5.28010702e-09 2.81406869e-24 3.63206219e-09] [ 5.28010702e-09 -2.81406869e-24 -3.63206219e-09] [-5.28010702e-09 2.81406867e-24 3.63206219e-09] [ 5.28010702e-09 -2.81406867e-24 -3.63206219e-09] [ 1.11394702e-09 7.55138379e-11 -6.26346348e-10] [-1.11394702e-09 7.55138379e-11 6.26346348e-10] [ 1.11394702e-09 7.55138379e-11 -6.26346348e-10] [-1.11394702e-09 7.55138379e-11 6.26346348e-10] [-1.11394702e-09 -7.55138379e-11 6.26346348e-10] [ 1.11394702e-09 -7.55138379e-11 -6.26346348e-10] [-1.11394702e-09 -7.55138379e-11 6.26346348e-10] [ 1.11394702e-09 -7.55138379e-11 -6.26346348e-10]] stress = [ 1.12101936e-10 6.53608276e-12 4.83117436e-11 -2.99804689e-26 -7.67613029e-11 4.86145138e-26] energy per atom = -2.7570713351563327 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_mC16_12_2ij, 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.