element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 17:38:42 -458.747512 1.878292 BFGS: 1 17:38:42 -459.743685 0.981616 BFGS: 2 17:38:42 -460.555045 0.797662 BFGS: 3 17:38:43 -460.857550 0.677148 BFGS: 4 17:38:43 -461.187277 0.399655 BFGS: 5 17:38:44 -461.292985 0.380232 BFGS: 6 17:38:45 -461.477949 0.402083 BFGS: 7 17:38:45 -461.579361 0.409509 BFGS: 8 17:38:45 -461.638692 0.412367 BFGS: 9 17:38:46 -461.670234 0.410337 BFGS: 10 17:38:47 -461.705653 0.401747 BFGS: 11 17:38:48 -461.743701 0.384941 BFGS: 12 17:38:49 -461.779801 0.363139 BFGS: 13 17:38:50 -461.811674 0.341429 BFGS: 14 17:38:52 -461.841264 0.320938 BFGS: 15 17:38:52 -461.869435 0.301810 BFGS: 16 17:38:52 -461.896423 0.283901 BFGS: 17 17:38:53 -461.922052 0.267059 BFGS: 18 17:38:54 -461.946166 0.251109 BFGS: 19 17:38:54 -461.968883 0.235839 BFGS: 20 17:38:56 -461.990576 0.221030 BFGS: 21 17:38:57 -462.011683 0.206500 BFGS: 22 17:38:58 -462.032540 0.192114 BFGS: 23 17:38:59 -462.053330 0.177788 BFGS: 24 17:38:59 -462.074094 0.163472 BFGS: 25 17:38:59 -462.094761 0.149136 BFGS: 26 17:39:00 -462.115174 0.138614 BFGS: 27 17:39:00 -462.135106 0.128663 BFGS: 28 17:39:01 -462.154268 0.123259 BFGS: 29 17:39:01 -462.172313 0.114818 BFGS: 30 17:39:02 -462.188834 0.108274 BFGS: 31 17:39:03 -462.203358 0.099633 BFGS: 32 17:39:04 -462.215325 0.086059 BFGS: 33 17:39:05 -462.224025 0.065722 BFGS: 34 17:39:06 -462.228171 0.037806 BFGS: 35 17:39:06 -462.229312 0.025107 BFGS: 36 17:39:08 -462.231447 0.028217 BFGS: 37 17:39:08 -462.232072 0.029874 BFGS: 38 17:39:09 -462.232767 0.032330 BFGS: 39 17:39:10 -462.233480 0.031870 BFGS: 40 17:39:11 -462.234199 0.027989 BFGS: 41 17:39:11 -462.234634 0.023582 BFGS: 42 17:39:12 -462.234949 0.020598 BFGS: 43 17:39:12 -462.235277 0.019970 BFGS: 44 17:39:13 -462.235571 0.020462 BFGS: 45 17:39:14 -462.235716 0.022967 BFGS: 46 17:39:14 -462.235770 0.024531 BFGS: 47 17:39:15 -462.235816 0.025399 BFGS: 48 17:39:15 -462.235915 0.026185 BFGS: 49 17:39:16 -462.236116 0.026322 BFGS: 50 17:39:17 -462.236496 0.024788 BFGS: 51 17:39:17 -462.237101 0.026876 BFGS: 52 17:39:18 -462.237884 0.029067 BFGS: 53 17:39:18 -462.238681 0.025736 BFGS: 54 17:39:19 -462.239468 0.018576 BFGS: 55 17:39:19 -462.239859 0.014639 BFGS: 56 17:39:19 -462.240061 0.010655 BFGS: 57 17:39:19 -462.240143 0.011116 BFGS: 58 17:39:20 -462.240223 0.009560 BFGS: 59 17:39:21 -462.240316 0.006288 BFGS: 60 17:39:21 -462.240389 0.003401 BFGS: 61 17:39:22 -462.240415 0.002202 BFGS: 62 17:39:22 -462.240419 0.001289 BFGS: 63 17:39:23 -462.240420 0.001036 BFGS: 64 17:39:23 -462.240421 0.001065 BFGS: 65 17:39:24 -462.240423 0.001047 BFGS: 66 17:39:25 -462.240425 0.001025 BFGS: 67 17:39:25 -462.240426 0.000537 BFGS: 68 17:39:26 -462.240426 0.000175 BFGS: 69 17:39:27 -462.240426 0.000107 BFGS: 70 17:39:27 -462.240426 0.000049 BFGS: 71 17:39:28 -462.240426 0.000015 BFGS: 72 17:39:29 -462.240426 0.000004 BFGS: 73 17:39:30 -462.240426 0.000001 BFGS: 74 17:39:31 -462.240426 0.000000 BFGS: 75 17:39:31 -462.240426 0.000000 BFGS: 76 17:39:32 -462.240426 0.000000 BFGS: 77 17:39:33 -462.240426 0.000000 BFGS: 78 17:39:34 -462.240426 0.000000 BFGS: 79 17:39:34 -462.240426 0.000000 BFGS: 80 17:39:35 -462.240426 0.000000 Minimization converged after 80 steps. Maximum force component: 5.627560042964497e-09 eV/Angstrom Maximum stress component: 4.59072319510925e-11 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', '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', '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 = [[5.59443415e-33 0.00000000e+00 3.85479823e-33] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90272078e-01 9.47346281e-01] [6.42029183e-33 8.09727922e-01 9.47346281e-01] [3.09727922e-01 5.00000000e-01 4.47346281e-01] [6.90272078e-01 5.00000000e-01 4.47346281e-01] [5.00000000e-01 6.90272078e-01 5.52653719e-01] [5.00000000e-01 3.09727922e-01 5.52653719e-01] [1.90272078e-01 0.00000000e+00 5.26537195e-02] [8.09727922e-01 8.70334639e-33 5.26537195e-02] [4.09536879e-33 1.26925148e-01 8.53649690e-01] [0.00000000e+00 8.73074852e-01 8.53649690e-01] [3.73074852e-01 5.00000000e-01 3.53649690e-01] [6.26925148e-01 5.00000000e-01 3.53649690e-01] [5.00000000e-01 6.26925148e-01 6.46350310e-01] [5.00000000e-01 3.73074852e-01 6.46350310e-01] [1.26925148e-01 1.29564380e-33 1.46350310e-01] [8.73074852e-01 9.15400510e-33 1.46350310e-01] [3.04083133e-33 3.81184775e-01 5.22048529e-01] [0.00000000e+00 6.18815225e-01 5.22048529e-01] [1.18815225e-01 5.00000000e-01 2.20485291e-02] [8.81184775e-01 5.00000000e-01 2.20485291e-02] [5.00000000e-01 8.81184775e-01 9.77951471e-01] [5.00000000e-01 1.18815225e-01 9.77951471e-01] [3.81184775e-01 9.01317425e-33 4.77951471e-01] [6.18815225e-01 4.35636756e-33 4.77951471e-01] [0.00000000e+00 2.40472224e-01 6.00466630e-01] [5.16302199e-33 7.59527776e-01 6.00466630e-01] [2.59527776e-01 5.00000000e-01 1.00466630e-01] [7.40472224e-01 5.00000000e-01 1.00466630e-01] [5.00000000e-01 7.40472224e-01 8.99533370e-01] [5.00000000e-01 2.59527776e-01 8.99533370e-01] [2.40472224e-01 0.00000000e+00 3.99533370e-01] [7.59527776e-01 1.24306695e-32 3.99533370e-01] [2.82350243e-33 3.80804810e-01 6.77799857e-01] [7.91015908e-33 6.19195190e-01 6.77799857e-01] [1.19195190e-01 5.00000000e-01 1.77799857e-01] [8.80804810e-01 5.00000000e-01 1.77799857e-01] [5.00000000e-01 8.80804810e-01 8.22200143e-01] [5.00000000e-01 1.19195190e-01 8.22200143e-01] [3.80804810e-01 5.63323391e-33 3.22200143e-01] [6.19195190e-01 0.00000000e+00 3.22200143e-01] [1.84697006e-01 3.15630509e-01 4.71515739e-01] [8.15302994e-01 6.84369491e-01 4.71515739e-01] [1.84369491e-01 6.84697006e-01 9.71515739e-01] [8.15630509e-01 3.15302994e-01 9.71515739e-01] [3.15302994e-01 8.15630509e-01 2.84842612e-02] [6.84697006e-01 1.84369491e-01 2.84842612e-02] [3.15630509e-01 1.84697006e-01 5.28484261e-01] [6.84369491e-01 8.15302994e-01 5.28484261e-01] [3.15302994e-01 1.84369491e-01 2.84842612e-02] [6.84697006e-01 8.15630509e-01 2.84842612e-02] [3.15630509e-01 8.15302994e-01 5.28484261e-01] [6.84369491e-01 1.84697006e-01 5.28484261e-01] [1.84697006e-01 6.84369491e-01 4.71515739e-01] [8.15302994e-01 3.15630509e-01 4.71515739e-01] [1.84369491e-01 3.15302994e-01 9.71515739e-01] [8.15630509e-01 6.84697006e-01 9.71515739e-01] [2.01420449e-01 1.20650221e-01 6.08264007e-01] [7.98579551e-01 8.79349779e-01 6.08264007e-01] [3.79349779e-01 7.01420449e-01 1.08264007e-01] [6.20650221e-01 2.98579551e-01 1.08264007e-01] [2.98579551e-01 6.20650221e-01 8.91735993e-01] [7.01420449e-01 3.79349779e-01 8.91735993e-01] [1.20650221e-01 2.01420449e-01 3.91735993e-01] [8.79349779e-01 7.98579551e-01 3.91735993e-01] [2.98579551e-01 3.79349779e-01 8.91735993e-01] [7.01420449e-01 6.20650221e-01 8.91735993e-01] [1.20650221e-01 7.98579551e-01 3.91735993e-01] [8.79349779e-01 2.01420449e-01 3.91735993e-01] [2.01420449e-01 8.79349779e-01 6.08264007e-01] [7.98579551e-01 1.20650221e-01 6.08264007e-01] [3.79349779e-01 2.98579551e-01 1.08264007e-01] [6.20650221e-01 7.01420449e-01 1.08264007e-01] [3.21794537e-01 2.35281209e-01 6.78645387e-01] [6.78205463e-01 7.64718791e-01 6.78645387e-01] [2.64718791e-01 8.21794537e-01 1.78645387e-01] [7.35281209e-01 1.78205463e-01 1.78645387e-01] [1.78205463e-01 7.35281209e-01 8.21354613e-01] [8.21794537e-01 2.64718791e-01 8.21354613e-01] [2.35281209e-01 3.21794537e-01 3.21354613e-01] [7.64718791e-01 6.78205463e-01 3.21354613e-01] [1.78205463e-01 2.64718791e-01 8.21354613e-01] [8.21794537e-01 7.35281209e-01 8.21354613e-01] [2.35281209e-01 6.78205463e-01 3.21354613e-01] [7.64718791e-01 3.21794537e-01 3.21354613e-01] [3.21794537e-01 7.64718791e-01 6.78645387e-01] [6.78205463e-01 2.35281209e-01 6.78645387e-01] [2.64718791e-01 1.78205463e-01 1.78645387e-01] [7.35281209e-01 8.21794537e-01 1.78645387e-01] [1.88887674e-01 3.80398749e-01 7.33835645e-01] [8.11112326e-01 6.19601251e-01 7.33835645e-01] [1.19601251e-01 6.88887674e-01 2.33835645e-01] [8.80398749e-01 3.11112326e-01 2.33835645e-01] [3.11112326e-01 8.80398749e-01 7.66164355e-01] [6.88887674e-01 1.19601251e-01 7.66164355e-01] [3.80398749e-01 1.88887674e-01 2.66164355e-01] [6.19601251e-01 8.11112326e-01 2.66164355e-01] [3.11112326e-01 1.19601251e-01 7.66164355e-01] [6.88887674e-01 8.80398749e-01 7.66164355e-01] [3.80398749e-01 8.11112326e-01 2.66164355e-01] [6.19601251e-01 1.88887674e-01 2.66164355e-01] [1.88887674e-01 6.19601251e-01 7.33835645e-01] [8.11112326e-01 3.80398749e-01 7.33835645e-01] [1.19601251e-01 3.11112326e-01 2.33835645e-01] [8.80398749e-01 6.88887674e-01 2.33835645e-01]] cellpar = Cell([[10.256612678311498, -2.5709550913708937e-36, 5.7236709915808636e-39], [-1.4726031273741858e-36, 10.256612678311498, -2.291557279550733e-18], [1.8537912266399035e-37, -5.44760859240591e-18, 24.608774687547246]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.26422512e-31 3.16894681e-68 -7.05496919e-71] [-6.32112560e-31 -9.50992410e-10 -1.44291563e-09] [ 9.48168839e-31 9.50992410e-10 -1.44291563e-09] [ 9.50992410e-10 3.19416131e-28 -1.44291563e-09] [-9.50992410e-10 3.19416131e-28 -1.44291563e-09] [ 1.01138010e-30 -9.50992410e-10 1.44291563e-09] [-5.05690048e-31 9.50992410e-10 1.44291563e-09] [-9.50992410e-10 -3.19416131e-28 1.44291563e-09] [ 9.50992410e-10 -3.19416131e-28 1.44291563e-09] [-3.97264843e-46 2.77432395e-09 1.40900860e-10] [ 3.99387669e-46 -2.77432395e-09 1.40900860e-10] [-2.77432395e-09 -3.16967082e-29 1.40900860e-10] [ 2.77432395e-09 -3.11910181e-29 1.40900860e-10] [-3.99387669e-46 2.77432395e-09 -1.40900860e-10] [ 3.97264843e-46 -2.77432395e-09 -1.40900860e-10] [ 2.77432395e-09 3.08117506e-29 -1.40900860e-10] [-2.77432395e-09 3.21391870e-29 -1.40900860e-10] [-8.21464320e-46 5.62756004e-09 -1.78970286e-09] [ 7.94500479e-46 -5.62756004e-09 -1.78970286e-09] [-5.62756004e-09 3.96689604e-28 -1.78970286e-09] [ 5.62756004e-09 3.95678224e-28 -1.78970286e-09] [-7.94500479e-46 5.62756004e-09 1.78970286e-09] [ 8.21464320e-46 -5.62756004e-09 1.78970286e-09] [ 5.62756004e-09 -3.96689604e-28 1.78970286e-09] [-5.62756004e-09 -3.95931069e-28 1.78970286e-09] [ 1.01138010e-30 2.24780225e-09 -1.59162970e-09] [-1.01138010e-30 -2.24780225e-09 -1.59162970e-09] [-2.24780225e-09 3.50061142e-28 -1.59162970e-09] [ 2.24780225e-09 3.51072522e-28 -1.59162970e-09] [-3.10740566e-46 2.24780225e-09 1.59162970e-09] [ 3.34720217e-46 -2.24780225e-09 1.59162970e-09] [ 2.24780225e-09 -3.50313987e-28 1.59162970e-09] [-2.24780225e-09 -3.51831057e-28 1.59162970e-09] [-1.01138010e-30 3.17687801e-09 -2.87507185e-10] [ 2.02276019e-30 -3.17687801e-09 -2.87507185e-10] [-3.17687801e-09 6.36450465e-29 -2.87507185e-10] [ 3.17687801e-09 6.46564266e-29 -2.87507185e-10] [ 1.51707014e-30 3.17687801e-09 2.87507185e-10] [ 1.01138010e-30 -3.17687801e-09 2.87507185e-10] [ 3.17687801e-09 -6.26336664e-29 2.87507185e-10] [-3.17687801e-09 -6.46564266e-29 2.87507185e-10] [-3.01271365e-09 3.60636472e-10 3.08761149e-10] [ 3.01271365e-09 -3.60636472e-10 3.08761149e-10] [-3.60636472e-10 -3.01271365e-09 3.08761149e-10] [ 3.60636472e-10 3.01271365e-09 3.08761149e-10] [ 3.01271365e-09 3.60636472e-10 -3.08761149e-10] [-3.01271365e-09 -3.60636472e-10 -3.08761149e-10] [ 3.60636472e-10 -3.01271365e-09 -3.08761149e-10] [-3.60636472e-10 3.01271365e-09 -3.08761149e-10] [ 3.01271365e-09 -3.60636472e-10 -3.08761149e-10] [-3.01271365e-09 3.60636472e-10 -3.08761149e-10] [ 3.60636472e-10 3.01271365e-09 -3.08761149e-10] [-3.60636472e-10 -3.01271365e-09 -3.08761149e-10] [-3.01271365e-09 -3.60636472e-10 3.08761149e-10] [ 3.01271365e-09 3.60636472e-10 3.08761149e-10] [-3.60636472e-10 3.01271365e-09 3.08761149e-10] [ 3.60636472e-10 -3.01271365e-09 3.08761149e-10] [ 1.62986803e-09 -2.49264959e-09 4.52386080e-10] [-1.62986803e-09 2.49264959e-09 4.52386080e-10] [ 2.49264959e-09 1.62986803e-09 4.52386080e-10] [-2.49264959e-09 -1.62986803e-09 4.52386080e-10] [-1.62986803e-09 -2.49264959e-09 -4.52386080e-10] [ 1.62986803e-09 2.49264959e-09 -4.52386080e-10] [-2.49264959e-09 1.62986803e-09 -4.52386080e-10] [ 2.49264959e-09 -1.62986803e-09 -4.52386080e-10] [-1.62986803e-09 2.49264959e-09 -4.52386080e-10] [ 1.62986803e-09 -2.49264959e-09 -4.52386080e-10] [-2.49264959e-09 -1.62986803e-09 -4.52386080e-10] [ 2.49264959e-09 1.62986803e-09 -4.52386080e-10] [ 1.62986803e-09 2.49264959e-09 4.52386080e-10] [-1.62986803e-09 -2.49264959e-09 4.52386080e-10] [ 2.49264959e-09 -1.62986803e-09 4.52386080e-10] [-2.49264959e-09 1.62986803e-09 4.52386080e-10] [ 2.04869472e-09 1.31181135e-10 -1.02413224e-09] [-2.04869472e-09 -1.31181135e-10 -1.02413224e-09] [-1.31181135e-10 2.04869472e-09 -1.02413224e-09] [ 1.31181135e-10 -2.04869472e-09 -1.02413224e-09] [-2.04869472e-09 1.31181135e-10 1.02413224e-09] [ 2.04869472e-09 -1.31181135e-10 1.02413224e-09] [ 1.31181135e-10 2.04869472e-09 1.02413224e-09] [-1.31181135e-10 -2.04869472e-09 1.02413224e-09] [-2.04869472e-09 -1.31181135e-10 1.02413224e-09] [ 2.04869472e-09 1.31181135e-10 1.02413224e-09] [ 1.31181135e-10 -2.04869472e-09 1.02413224e-09] [-1.31181135e-10 2.04869472e-09 1.02413224e-09] [ 2.04869472e-09 -1.31181135e-10 -1.02413224e-09] [-2.04869472e-09 1.31181135e-10 -1.02413224e-09] [-1.31181135e-10 -2.04869472e-09 -1.02413224e-09] [ 1.31181135e-10 2.04869472e-09 -1.02413224e-09] [-7.39020668e-10 -2.84148054e-09 1.79072780e-09] [ 7.39020668e-10 2.84148054e-09 1.79072780e-09] [ 2.84148054e-09 -7.39020668e-10 1.79072780e-09] [-2.84148054e-09 7.39020668e-10 1.79072780e-09] [ 7.39020668e-10 -2.84148054e-09 -1.79072780e-09] [-7.39020668e-10 2.84148054e-09 -1.79072780e-09] [-2.84148054e-09 -7.39020668e-10 -1.79072780e-09] [ 2.84148054e-09 7.39020668e-10 -1.79072780e-09] [ 7.39020668e-10 2.84148054e-09 -1.79072780e-09] [-7.39020668e-10 -2.84148054e-09 -1.79072780e-09] [-2.84148054e-09 7.39020668e-10 -1.79072780e-09] [ 2.84148054e-09 -7.39020668e-10 -1.79072780e-09] [-7.39020668e-10 2.84148054e-09 1.79072780e-09] [ 7.39020668e-10 -2.84148054e-09 1.79072780e-09] [ 2.84148054e-09 7.39020668e-10 1.79072780e-09] [-2.84148054e-09 -7.39020668e-10 1.79072780e-09]] stress = [2.76562251e-12 2.76562251e-12 4.59072320e-11 4.81452166e-27 1.96994982e-48 1.56214199e-64] energy per atom = -4.360758733272977 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0