element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 15:16:30 -65.817642 13.8412 BFGS: 1 15:16:30 -72.361734 13.7626 BFGS: 2 15:16:30 -76.644666 13.1061 BFGS: 3 15:16:30 -80.364997 12.3333 BFGS: 4 15:16:30 -83.800136 11.5882 BFGS: 5 15:16:31 -87.219118 11.2323 BFGS: 6 15:16:31 -90.686789 10.7830 BFGS: 7 15:16:31 -94.170472 10.2177 BFGS: 8 15:16:31 -97.567824 9.5026 BFGS: 9 15:16:31 -100.749219 8.5639 BFGS: 10 15:16:31 -103.534939 7.2827 BFGS: 11 15:16:31 -106.050057 5.7013 BFGS: 12 15:16:31 -108.276331 3.9044 BFGS: 13 15:16:31 -110.015502 2.1125 BFGS: 14 15:16:31 -111.016606 1.1615 BFGS: 15 15:16:31 -111.177791 1.5195 BFGS: 16 15:16:31 -111.236685 1.4789 BFGS: 17 15:16:31 -111.287115 1.4397 BFGS: 18 15:16:31 -111.355403 1.4192 BFGS: 19 15:16:31 -111.414904 1.4173 BFGS: 20 15:16:31 -111.491143 1.3917 BFGS: 21 15:16:31 -111.570221 1.3647 BFGS: 22 15:16:31 -111.652445 1.3373 BFGS: 23 15:16:31 -111.737028 1.3099 BFGS: 24 15:16:31 -111.823300 1.2827 BFGS: 25 15:16:31 -111.910735 1.2560 BFGS: 26 15:16:31 -111.998901 1.2499 BFGS: 27 15:16:32 -112.087443 1.2576 BFGS: 28 15:16:32 -112.176062 1.2577 BFGS: 29 15:16:32 -112.264509 1.2519 BFGS: 30 15:16:32 -112.352582 1.2413 BFGS: 31 15:16:32 -112.440113 1.2269 BFGS: 32 15:16:32 -112.526971 1.2094 BFGS: 33 15:16:32 -112.613050 1.1893 BFGS: 34 15:16:32 -112.698270 1.1673 BFGS: 35 15:16:32 -112.782574 1.1436 BFGS: 36 15:16:32 -112.865918 1.1185 BFGS: 37 15:16:32 -112.948276 1.0924 BFGS: 38 15:16:32 -113.029634 1.0653 BFGS: 39 15:16:32 -113.109988 1.0375 BFGS: 40 15:16:32 -113.189343 1.0091 BFGS: 41 15:16:32 -113.267712 0.9803 BFGS: 42 15:16:33 -113.345113 0.9537 BFGS: 43 15:16:33 -113.421570 0.9560 BFGS: 44 15:16:33 -113.497112 0.9581 BFGS: 45 15:16:33 -113.568674 1.1149 BFGS: 46 15:16:33 -113.634189 1.2698 BFGS: 47 15:16:33 -113.701684 1.3711 BFGS: 48 15:16:33 -113.764858 1.4642 BFGS: 49 15:16:33 -113.827072 1.5288 BFGS: 50 15:16:34 -113.885373 1.5907 BFGS: 51 15:16:34 -113.942183 1.6348 BFGS: 52 15:16:34 -113.996162 1.6784 BFGS: 53 15:16:34 -114.049171 1.7096 BFGS: 54 15:16:34 -114.100417 1.7416 BFGS: 55 15:16:34 -114.151378 1.7639 BFGS: 56 15:16:35 -114.201312 1.7879 BFGS: 57 15:16:35 -114.251512 1.8027 BFGS: 58 15:16:35 -114.301063 1.8208 BFGS: 59 15:16:35 -114.351306 1.8287 BFGS: 60 15:16:35 -114.400968 1.8421 BFGS: 61 15:16:35 -114.451708 1.8430 BFGS: 62 15:16:35 -114.501678 1.8527 BFGS: 63 15:16:35 -114.553102 1.8464 BFGS: 64 15:16:35 -114.603476 1.8525 BFGS: 65 15:16:35 -114.655485 1.8403 BFGS: 66 15:16:36 -114.706423 1.8406 BFGS: 67 15:16:36 -114.758791 1.8243 BFGS: 68 15:16:36 -114.810319 1.8170 BFGS: 69 15:16:36 -114.862896 1.7964 BFGS: 70 15:16:36 -114.914810 1.7817 BFGS: 71 15:16:36 -114.967445 1.7560 BFGS: 72 15:16:36 -115.019433 1.7344 BFGS: 73 15:16:36 -115.071898 1.7027 BFGS: 74 15:16:36 -115.123592 1.6746 BFGS: 75 15:16:36 -115.175589 1.6360 BFGS: 76 15:16:37 -115.211532 1.5995 BFGS: 77 15:16:37 -115.260574 1.2628 BFGS: 78 15:16:37 -115.294802 1.2294 BFGS: 79 15:16:37 -115.344514 1.1692 BFGS: 80 15:16:37 -115.388328 1.0875 BFGS: 81 15:16:37 -115.420032 1.0023 BFGS: 82 15:16:37 -115.447537 0.9131 BFGS: 83 15:16:37 -115.467868 0.8420 BFGS: 84 15:16:37 -115.482865 0.7698 BFGS: 85 15:16:37 -115.494360 0.7134 BFGS: 86 15:16:37 -115.504965 0.6647 BFGS: 87 15:16:37 -115.515210 0.6280 BFGS: 88 15:16:37 -115.525816 0.5990 BFGS: 89 15:16:37 -115.536782 0.5782 BFGS: 90 15:16:37 -115.548202 0.5638 BFGS: 91 15:16:38 -115.559932 0.5557 BFGS: 92 15:16:38 -115.571869 0.5531 BFGS: 93 15:16:38 -115.583817 0.5558 BFGS: 94 15:16:38 -115.595580 0.5635 BFGS: 95 15:16:38 -115.606924 0.5760 BFGS: 96 15:16:38 -115.617611 0.5931 BFGS: 97 15:16:38 -115.627403 0.6149 BFGS: 98 15:16:38 -115.636099 0.6416 BFGS: 99 15:16:38 -115.643605 0.6738 BFGS: 100 15:16:38 -115.650139 0.7128 BFGS: 101 15:16:38 -115.656633 0.7580 BFGS: 102 15:16:38 -115.665497 0.8023 BFGS: 103 15:16:38 -115.689027 0.8787 BFGS: 104 15:16:38 -115.734997 0.9558 BFGS: 105 15:16:38 -115.784792 0.9690 BFGS: 106 15:16:38 -115.832135 0.9379 BFGS: 107 15:16:39 -115.878257 0.8742 BFGS: 108 15:16:39 -115.922044 0.7781 BFGS: 109 15:16:39 -115.961152 0.6401 BFGS: 110 15:16:39 -115.989352 0.4164 BFGS: 111 15:16:39 -115.994626 0.3509 BFGS: 112 15:16:39 -115.997339 0.3132 BFGS: 113 15:16:39 -115.997597 0.3167 BFGS: 114 15:16:39 -115.997743 0.3215 BFGS: 115 15:16:39 -115.997793 0.3227 BFGS: 116 15:16:39 -115.997849 0.3233 BFGS: 117 15:16:39 -115.997879 0.3230 BFGS: 118 15:16:39 -115.998027 0.3201 BFGS: 119 15:16:39 -115.998309 0.3161 BFGS: 120 15:16:39 -115.999085 0.3072 BFGS: 121 15:16:39 -116.000987 0.2932 BFGS: 122 15:16:40 -116.005948 0.3279 BFGS: 123 15:16:40 -116.018715 0.5293 BFGS: 124 15:16:40 -116.034735 0.6760 BFGS: 125 15:16:40 -116.052199 0.7704 BFGS: 126 15:16:40 -116.070929 0.8413 BFGS: 127 15:16:40 -116.090569 0.8964 BFGS: 128 15:16:40 -116.110867 0.9412 BFGS: 129 15:16:40 -116.131637 0.9784 BFGS: 130 15:16:40 -116.152745 1.0097 BFGS: 131 15:16:40 -116.174094 1.0362 BFGS: 132 15:16:40 -116.195609 1.0587 BFGS: 133 15:16:40 -116.217230 1.0777 BFGS: 134 15:16:40 -116.238911 1.0937 BFGS: 135 15:16:40 -116.260610 1.1071 BFGS: 136 15:16:40 -116.282294 1.1181 BFGS: 137 15:16:40 -116.303934 1.1269 BFGS: 138 15:16:40 -116.325502 1.1339 BFGS: 139 15:16:40 -116.346975 1.1390 BFGS: 140 15:16:40 -116.368333 1.1427 BFGS: 141 15:16:41 -116.389556 1.1449 BFGS: 142 15:16:41 -116.410627 1.1458 BFGS: 143 15:16:41 -116.431532 1.1455 BFGS: 144 15:16:41 -116.452255 1.1442 BFGS: 145 15:16:41 -116.472784 1.1418 BFGS: 146 15:16:41 -116.493108 1.1386 BFGS: 147 15:16:41 -116.513217 1.1345 BFGS: 148 15:16:41 -116.533102 1.1297 BFGS: 149 15:16:41 -116.552753 1.1242 BFGS: 150 15:16:41 -116.572164 1.1180 BFGS: 151 15:16:41 -116.591327 1.1112 BFGS: 152 15:16:41 -116.610237 1.1038 BFGS: 153 15:16:41 -116.628886 1.0958 BFGS: 154 15:16:41 -116.647270 1.0874 BFGS: 155 15:16:41 -116.665384 1.0784 BFGS: 156 15:16:41 -116.683223 1.0690 BFGS: 157 15:16:41 -116.700782 1.0592 BFGS: 158 15:16:41 -116.718059 1.0489 BFGS: 159 15:16:41 -116.735048 1.0382 BFGS: 160 15:16:42 -116.751747 1.0271 BFGS: 161 15:16:42 -116.768152 1.0157 BFGS: 162 15:16:42 -116.784259 1.0039 BFGS: 163 15:16:42 -116.800066 0.9917 BFGS: 164 15:16:42 -116.815570 0.9792 BFGS: 165 15:16:42 -116.830767 0.9663 BFGS: 166 15:16:42 -116.845655 0.9531 BFGS: 167 15:16:42 -116.860231 0.9395 BFGS: 168 15:16:42 -116.874493 0.9257 BFGS: 169 15:16:42 -116.888439 0.9115 BFGS: 170 15:16:42 -116.902064 0.8970 BFGS: 171 15:16:42 -116.915368 0.8822 BFGS: 172 15:16:42 -116.928348 0.8671 BFGS: 173 15:16:42 -116.941002 0.8517 BFGS: 174 15:16:42 -116.953327 0.8359 BFGS: 175 15:16:42 -116.965321 0.8199 BFGS: 176 15:16:42 -116.976983 0.8035 BFGS: 177 15:16:43 -116.988309 0.7868 BFGS: 178 15:16:43 -116.999299 0.7698 BFGS: 179 15:16:43 -117.009949 0.7525 BFGS: 180 15:16:43 -117.020259 0.7348 BFGS: 181 15:16:43 -117.030226 0.7169 BFGS: 182 15:16:43 -117.039848 0.6985 BFGS: 183 15:16:43 -117.049123 0.6799 BFGS: 184 15:16:43 -117.058051 0.6609 BFGS: 185 15:16:43 -117.066628 0.6416 BFGS: 186 15:16:43 -117.074854 0.6218 BFGS: 187 15:16:43 -117.082727 0.6018 BFGS: 188 15:16:43 -117.090245 0.5813 BFGS: 189 15:16:43 -117.097407 0.5604 BFGS: 190 15:16:43 -117.104211 0.5391 BFGS: 191 15:16:43 -117.110656 0.5174 BFGS: 192 15:16:43 -117.116740 0.4952 BFGS: 193 15:16:43 -117.122462 0.4725 BFGS: 194 15:16:43 -117.127821 0.4493 BFGS: 195 15:16:43 -117.132815 0.4255 BFGS: 196 15:16:44 -117.137442 0.4011 BFGS: 197 15:16:44 -117.141702 0.3761 BFGS: 198 15:16:44 -117.145593 0.3504 BFGS: 199 15:16:44 -117.149114 0.3239 BFGS: 200 15:16:44 -117.152262 0.2964 BFGS: 201 15:16:44 -117.155037 0.2679 BFGS: 202 15:16:44 -117.157435 0.2381 BFGS: 203 15:16:44 -117.159455 0.2067 BFGS: 204 15:16:44 -117.161094 0.1733 BFGS: 205 15:16:44 -117.162349 0.1369 BFGS: 206 15:16:44 -117.163214 0.0958 BFGS: 207 15:16:44 -117.163681 0.0470 BFGS: 208 15:16:44 -117.163834 0.0347 BFGS: 209 15:16:44 -117.164175 0.0139 BFGS: 210 15:16:44 -117.164275 0.0198 BFGS: 211 15:16:44 -117.164306 0.0052 BFGS: 212 15:16:44 -117.164310 0.0087 BFGS: 213 15:16:44 -117.164315 0.0037 BFGS: 214 15:16:44 -117.164317 0.0016 BFGS: 215 15:16:44 -117.164317 0.0011 BFGS: 216 15:16:45 -117.164317 0.0004 BFGS: 217 15:16:45 -117.164317 0.0002 BFGS: 218 15:16:45 -117.164317 0.0000 BFGS: 219 15:16:45 -117.164317 0.0000 BFGS: 220 15:16:45 -117.164317 0.0000 BFGS: 221 15:16:45 -117.164317 0.0000 BFGS: 222 15:16:45 -117.164317 0.0000 BFGS: 223 15:16:45 -117.164317 0.0000 BFGS: 224 15:16:45 -117.164317 0.0000 BFGS: 225 15:16:45 -117.164317 0.0000 BFGS: 226 15:16:45 -117.164317 0.0000 Minimization converged after 226 steps. Maximum force component: 3.751070905277931e-09 eV/Angstrom Maximum stress component: 1.0855150734413002e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.08925354e-01] [6.66666663e-01 3.33333337e-01 6.08925354e-01] [6.66666663e-01 3.33333337e-01 3.91074646e-01] [3.33333330e-01 6.66666670e-01 3.91074646e-01] [6.18786932e-01 3.33333361e-09 4.47592989e-35] [9.99999997e-01 6.18786939e-01 0.00000000e+00] [3.81213061e-01 3.81213068e-01 0.00000000e+00] [3.81213061e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 3.81213068e-01 0.00000000e+00] [6.18786932e-01 6.18786939e-01 4.59506866e-35] [8.78715269e-01 7.57430548e-01 5.00000000e-01] [2.42569452e-01 1.21284731e-01 5.00000000e-01] [8.78715269e-01 1.21284731e-01 5.00000000e-01] [1.21284724e-01 2.42569459e-01 5.00000000e-01] [7.57430541e-01 8.78715276e-01 5.00000000e-01] [1.21284724e-01 8.78715276e-01 5.00000000e-01] [3.52186145e-01 3.33333361e-09 7.87499046e-01] [9.99999997e-01 3.52186152e-01 7.87499046e-01] [6.47813848e-01 6.47813855e-01 7.87499046e-01] [6.47813848e-01 3.33333361e-09 7.87499046e-01] [9.99999997e-01 6.47813855e-01 7.87499046e-01] [3.52186145e-01 3.52186152e-01 7.87499046e-01] [9.99999997e-01 3.52186152e-01 2.12500954e-01] [3.52186145e-01 3.33333361e-09 2.12500954e-01] [6.47813848e-01 6.47813855e-01 2.12500954e-01] [9.99999997e-01 6.47813855e-01 2.12500954e-01] [6.47813848e-01 3.33333361e-09 2.12500954e-01] [3.52186145e-01 3.52186152e-01 2.12500954e-01] [7.78238900e-01 5.56477810e-01 7.00591571e-01] [4.43522190e-01 2.21761100e-01 7.00591571e-01] [7.78238900e-01 2.21761100e-01 7.00591571e-01] [2.21761093e-01 4.43522197e-01 7.00591571e-01] [5.56477803e-01 7.78238907e-01 7.00591571e-01] [2.21761093e-01 7.78238907e-01 7.00591571e-01] [5.56477803e-01 7.78238907e-01 2.99408429e-01] [2.21761093e-01 4.43522197e-01 2.99408429e-01] [2.21761093e-01 7.78238907e-01 2.99408429e-01] [4.43522190e-01 2.21761100e-01 2.99408429e-01] [7.78238900e-01 5.56477810e-01 2.99408429e-01] [7.78238900e-01 2.21761100e-01 2.99408429e-01]] cellpar = Cell([[10.497929059754577, 9.178932222881486e-18, -2.3340141957138317e-36], [-5.248964529877289, 9.091473252874351, 4.461958890293359e-36], [-5.5003659840171345e-36, 1.1772375080850928e-35, 10.290768910233624]]) forces = [[-4.14070291e-30 7.17190782e-30 -3.75107091e-09] [-9.66164012e-30 2.39063594e-30 -3.75107091e-09] [ 5.52093721e-30 -7.17190782e-30 3.75107091e-09] [ 6.90117152e-30 -7.17190782e-30 3.75107091e-09] [ 2.26837265e-10 1.98317954e-28 -3.38249387e-31] [-1.13418633e-10 1.96446834e-10 1.26843520e-31] [-1.13418633e-10 -1.96446834e-10 1.47984107e-31] [-2.26837265e-10 -1.98616784e-28 5.04329373e-47] [ 1.13418633e-10 -1.96446834e-10 5.07374080e-31] [ 1.13418633e-10 1.96446834e-10 -4.96803787e-31] [ 5.41888889e-26 2.44422438e-10 8.85841192e-47] [-2.11676041e-10 -1.22211219e-10 2.77006864e-48] [ 2.11676041e-10 -1.22211219e-10 -9.13541879e-47] [-3.72285697e-26 -2.44422438e-10 -8.85841192e-47] [ 2.11676041e-10 1.22211219e-10 -2.77006864e-48] [-2.11676041e-10 1.22211219e-10 9.13541879e-47] [-6.79517077e-10 -5.90554201e-28 -4.53808259e-10] [ 3.39758539e-10 -5.88479051e-10 -4.53808259e-10] [ 3.39758539e-10 5.88479051e-10 -4.53808259e-10] [ 6.79517077e-10 5.52304026e-28 -4.53808259e-10] [-3.39758539e-10 5.88479051e-10 -4.53808259e-10] [-3.39758539e-10 -5.88479051e-10 -4.53808259e-10] [ 3.39758539e-10 -5.88479051e-10 4.53808259e-10] [-6.79517077e-10 -5.90554201e-28 4.53808259e-10] [ 3.39758539e-10 5.88479051e-10 4.53808259e-10] [-3.39758539e-10 5.88479051e-10 4.53808259e-10] [ 6.79517077e-10 5.71429113e-28 4.53808259e-10] [-3.39758539e-10 -5.88479051e-10 4.53808259e-10] [-4.95918866e-26 7.72673703e-10 1.73494946e-09] [-6.69155056e-10 -3.86336852e-10 1.73494946e-09] [ 6.69155056e-10 -3.86336852e-10 1.73494946e-09] [ 1.52989463e-25 -7.72673703e-10 1.73494946e-09] [ 6.69155056e-10 3.86336852e-10 1.73494946e-09] [-6.69155056e-10 3.86336852e-10 1.73494946e-09] [ 6.69155056e-10 3.86336852e-10 -1.73494946e-09] [ 8.51481867e-26 -7.72673703e-10 -1.73494946e-09] [-6.69155056e-10 3.86336852e-10 -1.73494946e-09] [-6.69155056e-10 -3.86336852e-10 -1.73494946e-09] [ 1.82493898e-26 7.72673703e-10 -1.73494946e-09] [ 6.69155056e-10 -3.86336852e-10 -1.73494946e-09]] stress = [ 8.59942713e-11 8.59942713e-11 1.08551507e-10 -5.62117471e-33 1.89748197e-46 3.37249693e-26] energy per atom = -2.9291079252577115 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0