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 16:12:35 -40.486027 3.4064 BFGS: 1 16:12:35 -41.088838 3.5524 BFGS: 2 16:12:35 -42.111313 1.4783 BFGS: 3 16:12:35 -43.041477 1.2761 BFGS: 4 16:12:35 -43.711643 1.4423 BFGS: 5 16:12:35 -44.258451 1.3021 BFGS: 6 16:12:35 -44.682676 1.0173 BFGS: 7 16:12:35 -44.978731 0.6555 BFGS: 8 16:12:35 -45.152570 0.3509 BFGS: 9 16:12:35 -45.215965 0.2072 BFGS: 10 16:12:35 -45.219402 0.2053 BFGS: 11 16:12:35 -45.226494 0.2007 BFGS: 12 16:12:35 -45.249465 0.1897 BFGS: 13 16:12:35 -45.274652 0.1844 BFGS: 14 16:12:35 -45.301824 0.1791 BFGS: 15 16:12:35 -45.330004 0.1738 BFGS: 16 16:12:35 -45.358322 0.1684 BFGS: 17 16:12:35 -45.386085 0.1630 BFGS: 18 16:12:35 -45.412781 0.1575 BFGS: 19 16:12:35 -45.438062 0.1519 BFGS: 20 16:12:35 -45.461721 0.1462 BFGS: 21 16:12:36 -45.483668 0.1404 BFGS: 22 16:12:36 -45.503892 0.1382 BFGS: 23 16:12:36 -45.522444 0.1362 BFGS: 24 16:12:36 -45.539407 0.1344 BFGS: 25 16:12:36 -45.554885 0.1328 BFGS: 26 16:12:36 -45.568989 0.1312 BFGS: 27 16:12:36 -45.581825 0.1296 BFGS: 28 16:12:36 -45.593492 0.1281 BFGS: 29 16:12:36 -45.604075 0.1265 BFGS: 30 16:12:36 -45.613645 0.1249 BFGS: 31 16:12:36 -45.622227 0.1232 BFGS: 32 16:12:36 -45.629868 0.1214 BFGS: 33 16:12:36 -45.636599 0.1194 BFGS: 34 16:12:36 -45.642437 0.1171 BFGS: 35 16:12:36 -45.647382 0.1146 BFGS: 36 16:12:36 -45.651424 0.1116 BFGS: 37 16:12:36 -45.654548 0.1081 BFGS: 38 16:12:36 -45.656743 0.1038 BFGS: 39 16:12:36 -45.658046 0.0984 BFGS: 40 16:12:36 -45.658662 0.0938 BFGS: 41 16:12:36 -45.659594 0.0884 BFGS: 42 16:12:36 -45.662208 0.0773 BFGS: 43 16:12:36 -45.665976 0.0662 BFGS: 44 16:12:36 -45.670974 0.0597 BFGS: 45 16:12:36 -45.677048 0.0682 BFGS: 46 16:12:36 -45.683951 0.0728 BFGS: 47 16:12:36 -45.691380 0.0729 BFGS: 48 16:12:36 -45.698998 0.0686 BFGS: 49 16:12:36 -45.706477 0.0760 BFGS: 50 16:12:36 -45.713547 0.1017 BFGS: 51 16:12:36 -45.720016 0.1255 BFGS: 52 16:12:36 -45.725769 0.1447 BFGS: 53 16:12:36 -45.730748 0.1559 BFGS: 54 16:12:36 -45.734923 0.1548 BFGS: 55 16:12:36 -45.738252 0.1354 BFGS: 56 16:12:36 -45.740608 0.0882 BFGS: 57 16:12:36 -45.741523 0.0401 BFGS: 58 16:12:36 -45.741939 0.0457 BFGS: 59 16:12:36 -45.742733 0.0797 BFGS: 60 16:12:37 -45.743897 0.1053 BFGS: 61 16:12:37 -45.745763 0.1176 BFGS: 62 16:12:37 -45.747654 0.0997 BFGS: 63 16:12:37 -45.749178 0.0444 BFGS: 64 16:12:37 -45.750485 0.0313 BFGS: 65 16:12:37 -45.750980 0.0276 BFGS: 66 16:12:37 -45.751088 0.0258 BFGS: 67 16:12:37 -45.751245 0.0257 BFGS: 68 16:12:37 -45.751360 0.0259 BFGS: 69 16:12:37 -45.751580 0.0298 BFGS: 70 16:12:37 -45.751936 0.0265 BFGS: 71 16:12:37 -45.752622 0.0267 BFGS: 72 16:12:37 -45.753665 0.0666 BFGS: 73 16:12:37 -45.754982 0.1146 BFGS: 74 16:12:37 -45.756510 0.1191 BFGS: 75 16:12:37 -45.757970 0.0667 BFGS: 76 16:12:37 -45.758303 0.0415 BFGS: 77 16:12:37 -45.758433 0.0165 BFGS: 78 16:12:37 -45.758591 0.0237 BFGS: 79 16:12:37 -45.758673 0.0223 BFGS: 80 16:12:37 -45.758742 0.0166 BFGS: 81 16:12:37 -45.758832 0.0181 BFGS: 82 16:12:37 -45.758951 0.0297 BFGS: 83 16:12:37 -45.759087 0.0450 BFGS: 84 16:12:37 -45.759300 0.0540 BFGS: 85 16:12:37 -45.759753 0.0763 BFGS: 86 16:12:38 -45.760439 0.0835 BFGS: 87 16:12:38 -45.761273 0.0931 BFGS: 88 16:12:38 -45.762208 0.0985 BFGS: 89 16:12:38 -45.763239 0.1035 BFGS: 90 16:12:38 -45.764348 0.1069 BFGS: 91 16:12:38 -45.765529 0.1093 BFGS: 92 16:12:38 -45.766775 0.1104 BFGS: 93 16:12:38 -45.768078 0.1101 BFGS: 94 16:12:38 -45.769428 0.1082 BFGS: 95 16:12:38 -45.770811 0.1045 BFGS: 96 16:12:38 -45.772209 0.0991 BFGS: 97 16:12:38 -45.773599 0.0922 BFGS: 98 16:12:38 -45.774961 0.0840 BFGS: 99 16:12:38 -45.776276 0.0751 BFGS: 100 16:12:38 -45.777525 0.0711 BFGS: 101 16:12:38 -45.778696 0.0678 BFGS: 102 16:12:38 -45.779774 0.0632 BFGS: 103 16:12:38 -45.780743 0.0575 BFGS: 104 16:12:38 -45.781585 0.0502 BFGS: 105 16:12:38 -45.782284 0.0428 BFGS: 106 16:12:38 -45.782789 0.0271 BFGS: 107 16:12:38 -45.782670 0.0954 BFGS: 108 16:12:38 -45.783077 0.0300 BFGS: 109 16:12:38 -45.783267 0.0276 BFGS: 110 16:12:38 -45.783384 0.0290 BFGS: 111 16:12:38 -45.783988 0.0424 BFGS: 112 16:12:38 -45.784503 0.0502 BFGS: 113 16:12:38 -45.785601 0.0298 BFGS: 114 16:12:38 -45.786849 0.0537 BFGS: 115 16:12:38 -45.788142 0.0527 BFGS: 116 16:12:38 -45.789412 0.0673 BFGS: 117 16:12:38 -45.790369 0.0360 BFGS: 118 16:12:38 -45.791433 0.0407 BFGS: 119 16:12:38 -45.792362 0.0384 BFGS: 120 16:12:38 -45.793234 0.0414 BFGS: 121 16:12:38 -45.793974 0.0377 BFGS: 122 16:12:38 -45.794669 0.0454 BFGS: 123 16:12:38 -45.795180 0.0359 BFGS: 124 16:12:39 -45.795687 0.0485 BFGS: 125 16:12:39 -45.796024 0.0393 BFGS: 126 16:12:39 -45.796335 0.0442 BFGS: 127 16:12:39 -45.796591 0.0432 BFGS: 128 16:12:39 -45.797011 0.0556 BFGS: 129 16:12:39 -45.797828 0.0455 BFGS: 130 16:12:39 -45.798364 0.0463 BFGS: 131 16:12:39 -45.798703 0.0506 BFGS: 132 16:12:39 -45.799076 0.0484 BFGS: 133 16:12:39 -45.799386 0.0205 BFGS: 134 16:12:39 -45.799628 0.0320 BFGS: 135 16:12:39 -45.799978 0.0198 BFGS: 136 16:12:39 -45.800173 0.0252 BFGS: 137 16:12:39 -45.800267 0.0192 BFGS: 138 16:12:39 -45.800328 0.0245 BFGS: 139 16:12:39 -45.800369 0.0242 BFGS: 140 16:12:39 -45.800417 0.0239 BFGS: 141 16:12:39 -45.800517 0.0240 BFGS: 142 16:12:39 -45.800777 0.0260 BFGS: 143 16:12:39 -45.801352 0.0396 BFGS: 144 16:12:39 -45.802300 0.0610 BFGS: 145 16:12:39 -45.803384 0.0743 BFGS: 146 16:12:39 -45.804590 0.0826 BFGS: 147 16:12:39 -45.805860 0.0875 BFGS: 148 16:12:39 -45.807166 0.0897 BFGS: 149 16:12:39 -45.808489 0.0896 BFGS: 150 16:12:39 -45.809814 0.0878 BFGS: 151 16:12:39 -45.811131 0.0847 BFGS: 152 16:12:39 -45.812433 0.0805 BFGS: 153 16:12:40 -45.813715 0.0757 BFGS: 154 16:12:40 -45.814977 0.0709 BFGS: 155 16:12:40 -45.816222 0.0666 BFGS: 156 16:12:40 -45.817449 0.0637 BFGS: 157 16:12:40 -45.818654 0.0628 BFGS: 158 16:12:40 -45.819815 0.0642 BFGS: 159 16:12:40 -45.820893 0.0666 BFGS: 160 16:12:40 -45.821850 0.0680 BFGS: 161 16:12:40 -45.822665 0.0671 BFGS: 162 16:12:40 -45.823345 0.0641 BFGS: 163 16:12:40 -45.823909 0.0599 BFGS: 164 16:12:40 -45.824383 0.0590 BFGS: 165 16:12:40 -45.824787 0.0580 BFGS: 166 16:12:40 -45.825149 0.0535 BFGS: 167 16:12:40 -45.825497 0.0441 BFGS: 168 16:12:40 -45.825831 0.0516 BFGS: 169 16:12:40 -45.825949 0.0462 BFGS: 170 16:12:40 -45.826223 0.0162 BFGS: 171 16:12:40 -45.826284 0.0130 BFGS: 172 16:12:40 -45.826310 0.0027 BFGS: 173 16:12:40 -45.826313 0.0029 BFGS: 174 16:12:40 -45.826315 0.0020 BFGS: 175 16:12:40 -45.826316 0.0022 BFGS: 176 16:12:40 -45.826318 0.0033 BFGS: 177 16:12:40 -45.826321 0.0050 BFGS: 178 16:12:40 -45.826330 0.0087 BFGS: 179 16:12:40 -45.826345 0.0138 BFGS: 180 16:12:40 -45.826372 0.0174 BFGS: 181 16:12:40 -45.826403 0.0154 BFGS: 182 16:12:40 -45.826425 0.0083 BFGS: 183 16:12:40 -45.826437 0.0038 BFGS: 184 16:12:40 -45.826443 0.0026 BFGS: 185 16:12:40 -45.826445 0.0018 BFGS: 186 16:12:40 -45.826446 0.0009 BFGS: 187 16:12:40 -45.826447 0.0002 BFGS: 188 16:12:40 -45.826447 0.0001 BFGS: 189 16:12:40 -45.826447 0.0000 BFGS: 190 16:12:41 -45.826447 0.0000 BFGS: 191 16:12:41 -45.826447 0.0000 BFGS: 192 16:12:41 -45.826447 0.0000 BFGS: 193 16:12:41 -45.826447 0.0000 Minimization converged after 193 steps. Maximum force component: 2.7542216624799396e-09 eV/Angstrom Maximum stress component: 9.288356034041605e-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'] basis = [[7.20806054e-01 0.00000000e+00 6.16775782e-01] [2.79193946e-01 1.00000000e+00 3.83224218e-01] [2.20806054e-01 5.00000000e-01 6.16775782e-01] [7.79193946e-01 5.00000000e-01 3.83224218e-01] [7.79193946e-01 4.14887310e-18 3.83224217e-01] [2.20806054e-01 1.00000000e+00 6.16775783e-01] [2.79193946e-01 5.00000000e-01 3.83224217e-01] [7.20806054e-01 5.00000000e-01 6.16775783e-01] [9.70806054e-01 7.50000000e-01 1.16775782e-01] [2.91939458e-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] [2.91939458e-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([[9.994125118016516, -4.95867804441238e-16, 1.7764387774576247], [-2.77713737005233e-17, 6.18670267898698, 3.723339244263857e-15], [-1.9507125322327437, 2.1466259447792348e-15, 3.5192990768235473]]) forces = [[-1.91564330e-09 5.51763327e-25 5.20874105e-10] [ 1.91564330e-09 -5.51763327e-25 -5.20874105e-10] [-1.91564330e-09 5.51763327e-25 5.20874105e-10] [ 1.91564330e-09 -5.51763327e-25 -5.20874105e-10] [ 1.11248364e-09 -5.03523134e-25 -6.47809396e-10] [-1.11248364e-09 5.03523134e-25 6.47809396e-10] [ 1.11248364e-09 -5.03523134e-25 -6.47809396e-10] [-1.11248364e-09 5.03523134e-25 6.47809396e-10] [-2.75422166e-09 -3.91234886e-11 2.58297037e-09] [ 2.75422166e-09 -3.91234886e-11 -2.58297037e-09] [-2.75422166e-09 -3.91234886e-11 2.58297037e-09] [ 2.75422166e-09 -3.91234886e-11 -2.58297037e-09] [ 2.75422166e-09 3.91234886e-11 -2.58297037e-09] [-2.75422166e-09 3.91234886e-11 2.58297037e-09] [ 2.75422166e-09 3.91234886e-11 -2.58297037e-09] [-2.75422166e-09 3.91234886e-11 2.58297037e-09]] stress = [-9.28835603e-11 -1.62610830e-12 -6.55540934e-11 4.07817152e-26 5.43692905e-11 -3.40892671e-26] energy per atom = -2.7570713351563247 =============================================== 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.