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 17:24:32 -458.747512 1.8783 BFGS: 1 17:24:33 -459.743685 0.9816 BFGS: 2 17:24:33 -460.555045 0.7977 BFGS: 3 17:24:33 -460.857550 0.6771 BFGS: 4 17:24:34 -461.187277 0.3997 BFGS: 5 17:24:34 -461.292985 0.3802 BFGS: 6 17:24:34 -461.477949 0.4021 BFGS: 7 17:24:35 -461.579361 0.4095 BFGS: 8 17:24:35 -461.638692 0.4124 BFGS: 9 17:24:35 -461.670234 0.4103 BFGS: 10 17:24:36 -461.705653 0.4017 BFGS: 11 17:24:36 -461.743701 0.3849 BFGS: 12 17:24:36 -461.779801 0.3631 BFGS: 13 17:24:37 -461.811674 0.3414 BFGS: 14 17:24:38 -461.841264 0.3209 BFGS: 15 17:24:38 -461.869435 0.3018 BFGS: 16 17:24:38 -461.896423 0.2839 BFGS: 17 17:24:38 -461.922052 0.2671 BFGS: 18 17:24:39 -461.946166 0.2511 BFGS: 19 17:24:39 -461.968883 0.2358 BFGS: 20 17:24:39 -461.990576 0.2210 BFGS: 21 17:24:40 -462.011683 0.2065 BFGS: 22 17:24:40 -462.032540 0.1921 BFGS: 23 17:24:40 -462.053330 0.1778 BFGS: 24 17:24:40 -462.074094 0.1635 BFGS: 25 17:24:40 -462.094761 0.1491 BFGS: 26 17:24:41 -462.115174 0.1386 BFGS: 27 17:24:41 -462.135106 0.1287 BFGS: 28 17:24:41 -462.154268 0.1233 BFGS: 29 17:24:42 -462.172313 0.1148 BFGS: 30 17:24:42 -462.188834 0.1083 BFGS: 31 17:24:42 -462.203358 0.0996 BFGS: 32 17:24:42 -462.215325 0.0861 BFGS: 33 17:24:43 -462.224025 0.0657 BFGS: 34 17:24:43 -462.228171 0.0378 BFGS: 35 17:24:44 -462.229312 0.0251 BFGS: 36 17:24:44 -462.231447 0.0282 BFGS: 37 17:24:44 -462.232072 0.0299 BFGS: 38 17:24:45 -462.232767 0.0323 BFGS: 39 17:24:45 -462.233480 0.0319 BFGS: 40 17:24:46 -462.234199 0.0280 BFGS: 41 17:24:46 -462.234634 0.0236 BFGS: 42 17:24:46 -462.234949 0.0206 BFGS: 43 17:24:47 -462.235277 0.0200 BFGS: 44 17:24:47 -462.235571 0.0205 BFGS: 45 17:24:47 -462.235716 0.0230 BFGS: 46 17:24:48 -462.235770 0.0245 BFGS: 47 17:24:48 -462.235816 0.0254 BFGS: 48 17:24:48 -462.235915 0.0262 BFGS: 49 17:24:49 -462.236116 0.0263 BFGS: 50 17:24:49 -462.236496 0.0248 BFGS: 51 17:24:50 -462.237101 0.0269 BFGS: 52 17:24:50 -462.237884 0.0291 BFGS: 53 17:24:50 -462.238681 0.0257 BFGS: 54 17:24:51 -462.239468 0.0186 BFGS: 55 17:24:51 -462.239859 0.0146 BFGS: 56 17:24:52 -462.240061 0.0107 BFGS: 57 17:24:52 -462.240143 0.0111 BFGS: 58 17:24:52 -462.240223 0.0096 BFGS: 59 17:24:53 -462.240316 0.0063 BFGS: 60 17:24:53 -462.240389 0.0034 BFGS: 61 17:24:54 -462.240415 0.0022 BFGS: 62 17:24:54 -462.240419 0.0013 BFGS: 63 17:24:54 -462.240420 0.0010 BFGS: 64 17:24:55 -462.240421 0.0011 BFGS: 65 17:24:55 -462.240423 0.0010 BFGS: 66 17:24:55 -462.240425 0.0010 BFGS: 67 17:24:56 -462.240426 0.0005 BFGS: 68 17:24:56 -462.240426 0.0002 BFGS: 69 17:24:57 -462.240426 0.0001 BFGS: 70 17:24:57 -462.240426 0.0000 BFGS: 71 17:24:57 -462.240426 0.0000 BFGS: 72 17:24:58 -462.240426 0.0000 BFGS: 73 17:24:58 -462.240426 0.0000 BFGS: 74 17:24:59 -462.240426 0.0000 BFGS: 75 17:24:59 -462.240426 0.0000 BFGS: 76 17:24:59 -462.240426 0.0000 BFGS: 77 17:25:00 -462.240426 0.0000 BFGS: 78 17:25:00 -462.240426 0.0000 BFGS: 79 17:25:00 -462.240426 0.0000 BFGS: 80 17:25:00 -462.240426 0.0000 Minimization converged after 80 steps. Maximum force component: 5.6275301640873465e-09 eV/Angstrom Maximum stress component: 4.5906681985138056e-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 = [[0.00000000e+00 5.93520448e-34 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90272078e-01 9.47346281e-01] [1.65835541e-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 7.88652747e-34 5.26537195e-02] [8.09727922e-01 3.88693140e-33 5.26537195e-02] [0.00000000e+00 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 1.05153700e-33 1.46350310e-01] [8.73074852e-01 1.87774464e-33 1.46350310e-01] [0.00000000e+00 3.81184775e-01 5.22048529e-01] [1.75271093e-33 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 4.35636756e-33 4.77951471e-01] [6.18815225e-01 2.55373271e-33 4.77951471e-01] [0.00000000e+00 2.40472224e-01 6.00466630e-01] [2.89919305e-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 1.00647113e-32 3.99533370e-01] [7.59527776e-01 0.00000000e+00 3.99533370e-01] [0.00000000e+00 3.80804810e-01 6.77799857e-01] [5.69471390e-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 8.56251554e-33 3.22200143e-01] [6.19195190e-01 3.90570884e-33 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([[10.2566126783115, -6.3755868565170096e-37, 9.016287068714208e-39], [4.051604650152279e-37, 10.2566126783115, 1.2095802163590223e-17], [3.1935264752277914e-37, 2.8766712422326596e-17, 24.60877468754724]]) forces = [[-6.95323815e-31 5.05690048e-31 -1.69862877e-29] [-1.01138010e-30 -1.70197011e-47 -1.45596752e-29] [-5.05690048e-31 -9.50996726e-10 -1.44284175e-09] [ 5.05690048e-31 9.50996726e-10 -1.44284175e-09] [ 9.50996726e-10 -1.68662659e-27 -1.44284175e-09] [-9.50996726e-10 -1.68662659e-27 -1.44284175e-09] [ 5.05690048e-31 -9.50996726e-10 1.44284175e-09] [-5.05690048e-31 9.50996726e-10 1.44284175e-09] [-9.50996726e-10 1.68839650e-27 1.44284175e-09] [ 9.50996726e-10 1.68397171e-27 1.44284175e-09] [ 5.99025418e-31 2.77430083e-09 1.40843448e-10] [-6.63718188e-31 -2.77430083e-09 1.40843448e-10] [-2.77430083e-09 1.65651961e-28 1.40843448e-10] [ 2.77430083e-09 1.66157651e-28 1.40843448e-10] [ 1.07763694e-46 2.77430083e-09 -1.40843448e-10] [-1.01138010e-30 -2.77430083e-09 -1.40843448e-10] [ 2.77430083e-09 -1.65838632e-28 -1.40843448e-10] [-2.77430083e-09 -1.65122567e-28 -1.40843448e-10] [ 3.79267536e-31 5.62753016e-09 -1.78966933e-09] [ 5.05690048e-31 -5.62753016e-09 -1.78966933e-09] [-5.62753016e-09 -2.09407747e-27 -1.78966933e-09] [ 5.62753016e-09 -2.09205471e-27 -1.78966933e-09] [ 2.45525626e-46 5.62753016e-09 1.78966933e-09] [-1.99075883e-46 -5.62753016e-09 1.78966933e-09] [ 5.62753016e-09 2.09205471e-27 1.78966933e-09] [-5.62753016e-09 2.09129617e-27 1.78966933e-09] [-1.01138010e-30 2.24779431e-09 -1.59168360e-09] [ 3.03414029e-30 -2.24779431e-09 -1.59168360e-09] [-2.24779431e-09 -1.85960562e-27 -1.59168360e-09] [ 2.24779431e-09 -1.86162838e-27 -1.59168360e-09] [-2.02276019e-30 2.24779431e-09 1.59168360e-09] [ 2.02276019e-30 -2.24779431e-09 1.59168360e-09] [ 2.24779431e-09 1.86137553e-27 1.59168360e-09] [-2.24779431e-09 1.86004809e-27 1.59168360e-09] [ 1.01138010e-30 3.17691536e-09 -2.87517621e-10] [-1.01138010e-30 -3.17691536e-09 -2.87517621e-10] [-3.17691536e-09 -3.38119816e-28 -2.87517621e-10] [ 3.17691536e-09 -3.38119816e-28 -2.87517621e-10] [ 1.29226842e-46 3.17691536e-09 2.87517621e-10] [-4.04552038e-30 -3.17691536e-09 2.87517621e-10] [ 3.17691536e-09 3.34579986e-28 2.87517621e-10] [-3.17691536e-09 3.40648266e-28 2.87517621e-10] [-3.01270953e-09 3.60665747e-10 3.08790084e-10] [ 3.01270953e-09 -3.60665747e-10 3.08790084e-10] [-3.60665747e-10 -3.01270953e-09 3.08790084e-10] [ 3.60665747e-10 3.01270953e-09 3.08790084e-10] [ 3.01270953e-09 3.60665747e-10 -3.08790084e-10] [-3.01270953e-09 -3.60665747e-10 -3.08790084e-10] [ 3.60665747e-10 -3.01270953e-09 -3.08790084e-10] [-3.60665747e-10 3.01270953e-09 -3.08790084e-10] [ 3.01270953e-09 -3.60665747e-10 -3.08790084e-10] [-3.01270953e-09 3.60665747e-10 -3.08790084e-10] [ 3.60665747e-10 3.01270953e-09 -3.08790084e-10] [-3.60665747e-10 -3.01270953e-09 -3.08790084e-10] [-3.01270953e-09 -3.60665747e-10 3.08790084e-10] [ 3.01270953e-09 3.60665747e-10 3.08790084e-10] [-3.60665747e-10 3.01270953e-09 3.08790084e-10] [ 3.60665747e-10 -3.01270953e-09 3.08790084e-10] [ 1.62983739e-09 -2.49265468e-09 4.52414167e-10] [-1.62983739e-09 2.49265468e-09 4.52414167e-10] [ 2.49265468e-09 1.62983739e-09 4.52414167e-10] [-2.49265468e-09 -1.62983739e-09 4.52414167e-10] [-1.62983739e-09 -2.49265468e-09 -4.52414167e-10] [ 1.62983739e-09 2.49265468e-09 -4.52414167e-10] [-2.49265468e-09 1.62983739e-09 -4.52414167e-10] [ 2.49265468e-09 -1.62983739e-09 -4.52414167e-10] [-1.62983739e-09 2.49265468e-09 -4.52414167e-10] [ 1.62983739e-09 -2.49265468e-09 -4.52414167e-10] [-2.49265468e-09 -1.62983739e-09 -4.52414167e-10] [ 2.49265468e-09 1.62983739e-09 -4.52414167e-10] [ 1.62983739e-09 2.49265468e-09 4.52414167e-10] [-1.62983739e-09 -2.49265468e-09 4.52414167e-10] [ 2.49265468e-09 -1.62983739e-09 4.52414167e-10] [-2.49265468e-09 1.62983739e-09 4.52414167e-10] [ 2.04872746e-09 1.31146503e-10 -1.02410179e-09] [-2.04872746e-09 -1.31146503e-10 -1.02410179e-09] [-1.31146503e-10 2.04872746e-09 -1.02410179e-09] [ 1.31146503e-10 -2.04872746e-09 -1.02410179e-09] [-2.04872746e-09 1.31146503e-10 1.02410179e-09] [ 2.04872746e-09 -1.31146503e-10 1.02410179e-09] [ 1.31146503e-10 2.04872746e-09 1.02410179e-09] [-1.31146503e-10 -2.04872746e-09 1.02410179e-09] [-2.04872746e-09 -1.31146503e-10 1.02410179e-09] [ 2.04872746e-09 1.31146503e-10 1.02410179e-09] [ 1.31146503e-10 -2.04872746e-09 1.02410179e-09] [-1.31146503e-10 2.04872746e-09 1.02410179e-09] [ 2.04872746e-09 -1.31146503e-10 -1.02410179e-09] [-2.04872746e-09 1.31146503e-10 -1.02410179e-09] [-1.31146503e-10 -2.04872746e-09 -1.02410179e-09] [ 1.31146503e-10 2.04872746e-09 -1.02410179e-09] [-7.39026635e-10 -2.84143661e-09 1.79079750e-09] [ 7.39026635e-10 2.84143661e-09 1.79079750e-09] [ 2.84143661e-09 -7.39026635e-10 1.79079750e-09] [-2.84143661e-09 7.39026635e-10 1.79079750e-09] [ 7.39026635e-10 -2.84143661e-09 -1.79079750e-09] [-7.39026635e-10 2.84143661e-09 -1.79079750e-09] [-2.84143661e-09 -7.39026635e-10 -1.79079750e-09] [ 2.84143661e-09 7.39026635e-10 -1.79079750e-09] [ 7.39026635e-10 2.84143661e-09 -1.79079750e-09] [-7.39026635e-10 -2.84143661e-09 -1.79079750e-09] [-2.84143661e-09 7.39026635e-10 -1.79079750e-09] [ 2.84143661e-09 -7.39026635e-10 -1.79079750e-09] [-7.39026635e-10 2.84143661e-09 1.79079750e-09] [ 7.39026635e-10 -2.84143661e-09 1.79079750e-09] [ 2.84143661e-09 7.39026635e-10 1.79079750e-09] [-2.84143661e-09 -7.39026635e-10 1.79079750e-09]] stress = [2.76583558e-12 2.76583558e-12 4.59066820e-11 1.90715696e-27 3.39358905e-48 1.47901046e-64] energy per atom = -4.360758733272975 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0