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: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_002 ==== 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 17:36:12 -458.747512 1.878292 BFGS: 1 17:36:12 -459.743685 0.981616 BFGS: 2 17:36:12 -460.555045 0.797662 BFGS: 3 17:36:13 -460.857550 0.677148 BFGS: 4 17:36:13 -461.187277 0.399655 BFGS: 5 17:36:14 -461.292985 0.380232 BFGS: 6 17:36:14 -461.477949 0.402083 BFGS: 7 17:36:14 -461.579361 0.409509 BFGS: 8 17:36:14 -461.638692 0.412367 BFGS: 9 17:36:14 -461.670234 0.410337 BFGS: 10 17:36:15 -461.705653 0.401747 BFGS: 11 17:36:15 -461.743701 0.384941 BFGS: 12 17:36:15 -461.779801 0.363139 BFGS: 13 17:36:16 -461.811674 0.341429 BFGS: 14 17:36:16 -461.841264 0.320938 BFGS: 15 17:36:17 -461.869435 0.301810 BFGS: 16 17:36:17 -461.896423 0.283901 BFGS: 17 17:36:17 -461.922052 0.267059 BFGS: 18 17:36:18 -461.946166 0.251109 BFGS: 19 17:36:18 -461.968883 0.235839 BFGS: 20 17:36:19 -461.990576 0.221030 BFGS: 21 17:36:19 -462.011683 0.206500 BFGS: 22 17:36:19 -462.032540 0.192114 BFGS: 23 17:36:20 -462.053330 0.177788 BFGS: 24 17:36:20 -462.074094 0.163472 BFGS: 25 17:36:21 -462.094761 0.149136 BFGS: 26 17:36:21 -462.115174 0.138614 BFGS: 27 17:36:21 -462.135106 0.128663 BFGS: 28 17:36:21 -462.154268 0.123259 BFGS: 29 17:36:22 -462.172313 0.114818 BFGS: 30 17:36:22 -462.188834 0.108274 BFGS: 31 17:36:22 -462.203358 0.099633 BFGS: 32 17:36:23 -462.215325 0.086059 BFGS: 33 17:36:23 -462.224025 0.065722 BFGS: 34 17:36:24 -462.228171 0.037806 BFGS: 35 17:36:24 -462.229312 0.025107 BFGS: 36 17:36:25 -462.231447 0.028217 BFGS: 37 17:36:26 -462.232072 0.029874 BFGS: 38 17:36:26 -462.232767 0.032330 BFGS: 39 17:36:27 -462.233480 0.031870 BFGS: 40 17:36:28 -462.234199 0.027989 BFGS: 41 17:36:28 -462.234634 0.023582 BFGS: 42 17:36:28 -462.234949 0.020598 BFGS: 43 17:36:29 -462.235277 0.019970 BFGS: 44 17:36:29 -462.235571 0.020462 BFGS: 45 17:36:30 -462.235716 0.022967 BFGS: 46 17:36:31 -462.235770 0.024531 BFGS: 47 17:36:31 -462.235816 0.025399 BFGS: 48 17:36:32 -462.235915 0.026185 BFGS: 49 17:36:32 -462.236116 0.026322 BFGS: 50 17:36:33 -462.236496 0.024788 BFGS: 51 17:36:33 -462.237101 0.026876 BFGS: 52 17:36:33 -462.237884 0.029067 BFGS: 53 17:36:33 -462.238681 0.025736 BFGS: 54 17:36:34 -462.239468 0.018576 BFGS: 55 17:36:34 -462.239859 0.014639 BFGS: 56 17:36:34 -462.240061 0.010655 BFGS: 57 17:36:35 -462.240143 0.011116 BFGS: 58 17:36:35 -462.240223 0.009560 BFGS: 59 17:36:35 -462.240316 0.006288 BFGS: 60 17:36:36 -462.240389 0.003401 BFGS: 61 17:36:36 -462.240415 0.002202 BFGS: 62 17:36:36 -462.240419 0.001289 BFGS: 63 17:36:37 -462.240420 0.001036 BFGS: 64 17:36:37 -462.240421 0.001065 BFGS: 65 17:36:37 -462.240423 0.001047 BFGS: 66 17:36:38 -462.240425 0.001025 BFGS: 67 17:36:38 -462.240426 0.000537 BFGS: 68 17:36:38 -462.240426 0.000175 BFGS: 69 17:36:39 -462.240426 0.000107 BFGS: 70 17:36:39 -462.240426 0.000049 BFGS: 71 17:36:40 -462.240426 0.000015 BFGS: 72 17:36:40 -462.240426 0.000004 BFGS: 73 17:36:40 -462.240426 0.000001 BFGS: 74 17:36:41 -462.240426 0.000000 BFGS: 75 17:36:41 -462.240426 0.000000 BFGS: 76 17:36:41 -462.240426 0.000000 BFGS: 77 17:36:42 -462.240426 0.000000 BFGS: 78 17:36:42 -462.240426 0.000000 BFGS: 79 17:36:42 -462.240426 0.000000 BFGS: 80 17:36:42 -462.240426 0.000000 Minimization converged after 80 steps. Maximum force component: 5.627580845768423e-09 eV/Angstrom Maximum stress component: 4.590667103679478e-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 8.18520226e-34 7.69861969e-34] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 1.90272078e-01 9.47346281e-01] [7.06135848e-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 8.89581521e-34 5.26537195e-02] [1.63652826e-33 1.26925148e-01 8.53649690e-01] [6.76692711e-33 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 0.00000000e+00 1.46350310e-01] [8.73074852e-01 2.24390484e-33 1.46350310e-01] [4.39212138e-34 3.81184775e-01 5.22048529e-01] [2.26403772e-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 2.44106803e-34 4.77951471e-01] [6.18815225e-01 0.00000000e+00 4.77951471e-01] [6.72387370e-33 2.40472224e-01 6.00466630e-01] [0.00000000e+00 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 1.22053401e-32 3.99533370e-01] [7.59527776e-01 0.00000000e+00 3.99533370e-01] [4.63360359e-33 3.80804810e-01 6.77799857e-01] [3.99560148e-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 0.00000000e+00 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([[10.256612678311495, -1.4790950693814731e-36, -5.72357338800907e-40], [6.691536842303378e-37, 10.256612678311491, -1.5133321892648163e-18], [-1.84110554337815e-38, -3.609767516270516e-18, 24.608774687547232]]) forces = [[ 6.64375152e-68 1.01138010e-30 -6.06653134e-31] [-6.59836476e-68 -1.01138010e-30 1.49226075e-49] [-6.09625274e-47 -9.50963933e-10 -1.44288902e-09] [ 6.31215223e-47 9.50963933e-10 -1.44288902e-09] [ 9.50963933e-10 2.11651899e-28 -1.44288902e-09] [-9.50963933e-10 2.10640519e-28 -1.44288902e-09] [-6.31215223e-47 -9.50963933e-10 1.44288902e-09] [ 6.09625274e-47 9.50963933e-10 1.44288902e-09] [-9.50963933e-10 -2.12663279e-28 1.44288902e-09] [ 9.50963933e-10 -2.11651899e-28 1.44288902e-09] [ 5.05690048e-31 2.77429398e-09 1.40876959e-10] [-1.01138010e-30 -2.77429398e-09 1.40876959e-10] [-2.77429398e-09 -2.11703951e-29 1.40876959e-10] [ 2.77429398e-09 -2.11703951e-29 1.40876959e-10] [ 1.01138010e-30 2.77429398e-09 -1.40876959e-10] [-1.01138010e-30 -2.77429398e-09 -1.40876959e-10] [ 2.77429398e-09 2.06647051e-29 -1.40876959e-10] [-2.77429398e-09 2.16760852e-29 -1.40876959e-10] [ 5.05690048e-31 5.62758085e-09 -1.78966168e-09] [-5.05690048e-31 -5.62758085e-09 -1.78966168e-09] [-5.62758085e-09 2.62518662e-28 -1.78966168e-09] [ 5.62758085e-09 2.62518662e-28 -1.78966168e-09] [ 3.65811173e-46 5.62758085e-09 1.78966168e-09] [-3.68489044e-46 -5.62758085e-09 1.78966168e-09] [ 5.62758085e-09 -2.60495902e-28 1.78966168e-09] [-5.62758085e-09 -2.62518662e-28 1.78966168e-09] [ 5.05690048e-31 2.24779491e-09 -1.59165077e-09] [-1.51707014e-30 -2.24779491e-09 -1.59165077e-09] [-2.24779491e-09 2.33473194e-28 -1.59165077e-09] [ 2.24779491e-09 2.32461814e-28 -1.59165077e-09] [-5.05690048e-31 2.24779491e-09 1.59165077e-09] [ 1.51707014e-30 -2.24779491e-09 1.59165077e-09] [ 2.24779491e-09 -2.33978884e-28 1.59165077e-09] [-2.24779491e-09 -2.34990264e-28 1.59165077e-09] [ 2.07478762e-46 3.17688340e-09 -2.87493446e-10] [-2.07048586e-46 -3.17688340e-09 -2.87493446e-10] [-3.17688340e-09 4.01485594e-29 -2.87493446e-10] [ 3.17688340e-09 4.21713196e-29 -2.87493446e-10] [ 2.07048586e-46 3.17688340e-09 2.87493446e-10] [-2.07478762e-46 -3.17688340e-09 2.87493446e-10] [ 3.17688340e-09 -4.21713196e-29 2.87493446e-10] [-3.17688340e-09 -4.41940798e-29 2.87493446e-10] [-3.01270364e-09 3.60667766e-10 3.08750962e-10] [ 3.01270364e-09 -3.60667766e-10 3.08750962e-10] [-3.60667766e-10 -3.01270364e-09 3.08750962e-10] [ 3.60667766e-10 3.01270364e-09 3.08750962e-10] [ 3.01270364e-09 3.60667766e-10 -3.08750962e-10] [-3.01270364e-09 -3.60667766e-10 -3.08750962e-10] [ 3.60667766e-10 -3.01270364e-09 -3.08750962e-10] [-3.60667766e-10 3.01270364e-09 -3.08750962e-10] [ 3.01270364e-09 -3.60667766e-10 -3.08750962e-10] [-3.01270364e-09 3.60667766e-10 -3.08750962e-10] [ 3.60667766e-10 3.01270364e-09 -3.08750962e-10] [-3.60667766e-10 -3.01270364e-09 -3.08750962e-10] [-3.01270364e-09 -3.60667766e-10 3.08750962e-10] [ 3.01270364e-09 3.60667766e-10 3.08750962e-10] [-3.60667766e-10 3.01270364e-09 3.08750962e-10] [ 3.60667766e-10 -3.01270364e-09 3.08750962e-10] [ 1.62984169e-09 -2.49267523e-09 4.52393603e-10] [-1.62984169e-09 2.49267523e-09 4.52393603e-10] [ 2.49267523e-09 1.62984169e-09 4.52393603e-10] [-2.49267523e-09 -1.62984169e-09 4.52393603e-10] [-1.62984169e-09 -2.49267523e-09 -4.52393603e-10] [ 1.62984169e-09 2.49267523e-09 -4.52393603e-10] [-2.49267523e-09 1.62984169e-09 -4.52393603e-10] [ 2.49267523e-09 -1.62984169e-09 -4.52393603e-10] [-1.62984169e-09 2.49267523e-09 -4.52393603e-10] [ 1.62984169e-09 -2.49267523e-09 -4.52393603e-10] [-2.49267523e-09 -1.62984169e-09 -4.52393603e-10] [ 2.49267523e-09 1.62984169e-09 -4.52393603e-10] [ 1.62984169e-09 2.49267523e-09 4.52393603e-10] [-1.62984169e-09 -2.49267523e-09 4.52393603e-10] [ 2.49267523e-09 -1.62984169e-09 4.52393603e-10] [-2.49267523e-09 1.62984169e-09 4.52393603e-10] [ 2.04870363e-09 1.31164718e-10 -1.02407005e-09] [-2.04870363e-09 -1.31164718e-10 -1.02407005e-09] [-1.31164718e-10 2.04870363e-09 -1.02407005e-09] [ 1.31164718e-10 -2.04870363e-09 -1.02407005e-09] [-2.04870363e-09 1.31164718e-10 1.02407005e-09] [ 2.04870363e-09 -1.31164718e-10 1.02407005e-09] [ 1.31164718e-10 2.04870363e-09 1.02407005e-09] [-1.31164718e-10 -2.04870363e-09 1.02407005e-09] [-2.04870363e-09 -1.31164718e-10 1.02407005e-09] [ 2.04870363e-09 1.31164718e-10 1.02407005e-09] [ 1.31164718e-10 -2.04870363e-09 1.02407005e-09] [-1.31164718e-10 2.04870363e-09 1.02407005e-09] [ 2.04870363e-09 -1.31164718e-10 -1.02407005e-09] [-2.04870363e-09 1.31164718e-10 -1.02407005e-09] [-1.31164718e-10 -2.04870363e-09 -1.02407005e-09] [ 1.31164718e-10 2.04870363e-09 -1.02407005e-09] [-7.39025917e-10 -2.84147398e-09 1.79076538e-09] [ 7.39025917e-10 2.84147398e-09 1.79076538e-09] [ 2.84147398e-09 -7.39025917e-10 1.79076538e-09] [-2.84147398e-09 7.39025917e-10 1.79076538e-09] [ 7.39025917e-10 -2.84147398e-09 -1.79076538e-09] [-7.39025917e-10 2.84147398e-09 -1.79076538e-09] [-2.84147398e-09 -7.39025917e-10 -1.79076538e-09] [ 2.84147398e-09 7.39025917e-10 -1.79076538e-09] [ 7.39025917e-10 2.84147398e-09 -1.79076538e-09] [-7.39025917e-10 -2.84147398e-09 -1.79076538e-09] [-2.84147398e-09 7.39025917e-10 -1.79076538e-09] [ 2.84147398e-09 -7.39025917e-10 -1.79076538e-09] [-7.39025917e-10 2.84147398e-09 1.79076538e-09] [ 7.39025917e-10 -2.84147398e-09 1.79076538e-09] [ 2.84147398e-09 7.39025917e-10 1.79076538e-09] [-2.84147398e-09 -7.39025917e-10 1.79076538e-09]] stress = [ 2.76587815e-12 2.76587815e-12 4.59066710e-11 1.22263613e-27 -1.95337896e-34 -4.87579331e-51] energy per atom = -4.360758733272973 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0