element(s): ['C', 'Si'] AFLOW prototype label: AB_hR22_160_11a_11a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14', 'x15', 'x16', 'x17', 'x18', 'x19', 'x20', 'x21', 'x22'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0943658', '26.986364', '0.71966764', '0.41660922', '0.11365575', '0.47724741', '0.84087893', '0.20460032', '0.90148741', '0.59842666', '0.29547118', '0.65902784', '0.022779399', '0.63632199', '0.27268234', '0.57569827', '0.87878814', '0.18181002', '0.81812289', '0.45452238', '0.09086449', '0.3938832', '0.69697081', '0.99995706'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.71966764] [0. 0. 0.41660922] [0. 0. 0.11365575] [0. 0. 0.47724741] [0. 0. 0.84087893] [0. 0. 0.20460032] [0. 0. 0.90148741] [0. 0. 0.59842666] [0. 0. 0.29547118] [0. 0. 0.65902784] [0. 0. 0.0227794 ] [0. 0. 0.63632199] [0. 0. 0.27268234] [0. 0. 0.57569827] [0. 0. 0.87878814] [0. 0. 0.18181002] [0. 0. 0.81812289] [0. 0. 0.45452238] [0. 0. 0.09086449] [0. 0. 0.3938832 ] [0. 0. 0.69697081] [0. 0. 0.99995706]] spacegroup = 160 cell = [[3.0944, 0, 0], [-1.5472, 2.6798290094706, 0], [0, 0, 83.5057]] ========================================= Step Time Energy fmax BFGS: 0 16:03:03 -424.451179 0.4574 BFGS: 1 16:03:03 -424.460992 0.2481 BFGS: 2 16:03:03 -424.470952 0.1961 BFGS: 3 16:03:03 -424.473246 0.2016 BFGS: 4 16:03:03 -424.479046 0.2026 BFGS: 5 16:03:03 -424.483703 0.1885 BFGS: 6 16:03:03 -424.495489 0.1525 BFGS: 7 16:03:04 -424.507332 0.1984 BFGS: 8 16:03:04 -424.519373 0.1826 BFGS: 9 16:03:04 -424.530477 0.1485 BFGS: 10 16:03:04 -424.538567 0.0936 BFGS: 11 16:03:04 -424.541492 0.0817 BFGS: 12 16:03:04 -424.542579 0.0620 BFGS: 13 16:03:04 -424.543955 0.0450 BFGS: 14 16:03:04 -424.544424 0.0371 BFGS: 15 16:03:04 -424.544664 0.0212 BFGS: 16 16:03:04 -424.544777 0.0196 BFGS: 17 16:03:04 -424.544852 0.0105 BFGS: 18 16:03:05 -424.544886 0.0058 BFGS: 19 16:03:05 -424.544894 0.0065 BFGS: 20 16:03:05 -424.544896 0.0070 BFGS: 21 16:03:05 -424.544900 0.0075 BFGS: 22 16:03:05 -424.544910 0.0079 BFGS: 23 16:03:05 -424.544931 0.0075 BFGS: 24 16:03:05 -424.544960 0.0073 BFGS: 25 16:03:05 -424.544981 0.0055 BFGS: 26 16:03:05 -424.544987 0.0018 BFGS: 27 16:03:05 -424.544988 0.0011 BFGS: 28 16:03:05 -424.544989 0.0015 BFGS: 29 16:03:05 -424.544991 0.0021 BFGS: 30 16:03:05 -424.544994 0.0030 BFGS: 31 16:03:05 -424.544998 0.0022 BFGS: 32 16:03:05 -424.545000 0.0013 BFGS: 33 16:03:05 -424.545000 0.0004 BFGS: 34 16:03:05 -424.545000 0.0001 BFGS: 35 16:03:05 -424.545000 0.0001 BFGS: 36 16:03:05 -424.545000 0.0001 BFGS: 37 16:03:05 -424.545000 0.0000 BFGS: 38 16:03:05 -424.545000 0.0000 BFGS: 39 16:03:05 -424.545000 0.0000 BFGS: 40 16:03:06 -424.545000 0.0000 BFGS: 41 16:03:06 -424.545000 0.0000 BFGS: 42 16:03:06 -424.545000 0.0000 BFGS: 43 16:03:06 -424.545000 0.0000 BFGS: 44 16:03:06 -424.545000 0.0000 BFGS: 45 16:03:06 -424.545000 0.0000 BFGS: 46 16:03:06 -424.545000 0.0000 BFGS: 47 16:03:06 -424.545000 0.0000 BFGS: 48 16:03:06 -424.545000 0.0000 Minimization converged after 48 steps. Maximum force component: 4.7502486388850684e-09 eV/Angstrom Maximum stress component: 8.303313615974149e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', '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 5.35559182e-31 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 3.18565376e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093947e-02] [5.54457448e-17 7.84871215e-32 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 3.32416044e-31 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 6.64832088e-31 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 1.38506685e-31 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 6.46364530e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 4.15520055e-31 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 2.16993807e-31 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 4.70922729e-31 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 1.76018912e-32 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 4.61688950e-31 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 2.16993807e-31 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 4.43221392e-31 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 6.64832088e-31 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 1.36198240e-31 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 5.81728077e-31 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 3.13948486e-31 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 5.77111188e-32 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.95480928e-31 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 5.17091624e-31 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 7.20234762e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.082764488505973, -4.140233929549705e-18, -1.561733309024017e-17], [-1.541382244252987, 2.6697523609307137, 1.5648336173935806e-17], [2.0597856103201594e-17, 2.4450533863488257e-16, 83.06319993344329]]) forces = [[-7.14662765e-28 -8.48335188e-27 -2.88195897e-09] [-7.14662765e-28 -8.48335188e-27 -2.88195897e-09] [-7.14662765e-28 -8.48335188e-27 -2.88195897e-09] [-8.86492428e-28 -1.05230433e-26 -3.57488165e-09] [-8.86492428e-28 -1.05230433e-26 -3.57488165e-09] [-8.86492428e-28 -1.05230433e-26 -3.57488165e-09] [-6.59125209e-28 -7.82409740e-27 -2.65799745e-09] [-6.59125209e-28 -7.82409740e-27 -2.65799745e-09] [-6.59125209e-28 -7.82409740e-27 -2.65799745e-09] [-3.27214670e-28 -3.88417771e-27 -1.31953041e-09] [-3.27214670e-28 -3.88417771e-27 -1.31953041e-09] [-3.27214670e-28 -3.88417771e-27 -1.31953041e-09] [ 1.06737311e-28 1.26701741e-27 4.30430358e-10] [ 1.06737311e-28 1.26701741e-27 4.30430358e-10] [ 1.06737311e-28 1.26701741e-27 4.30430358e-10] [ 3.32068017e-28 3.94178902e-27 1.33910209e-09] [ 3.32068017e-28 3.94178902e-27 1.33910209e-09] [ 3.32068017e-28 3.94178902e-27 1.33910209e-09] [ 1.17795772e-27 1.39828607e-26 4.75024864e-09] [ 1.17795772e-27 1.39828607e-26 4.75024864e-09] [ 1.17795772e-27 1.39828607e-26 4.75024864e-09] [ 7.80286046e-28 9.26232822e-27 3.14659232e-09] [ 7.80286046e-28 9.26232822e-27 3.14659232e-09] [ 7.81366878e-28 9.26139219e-27 3.14659232e-09] [ 7.79696421e-28 9.25532913e-27 3.14421459e-09] [ 7.79696421e-28 9.25532913e-27 3.14421459e-09] [ 7.79696421e-28 9.25532913e-27 3.14421459e-09] [-4.25549158e-29 -5.05145003e-28 -1.71607543e-10] [-4.25549158e-29 -5.05145003e-28 -1.71607543e-10] [-4.25549158e-29 -5.05145003e-28 -1.71607543e-10] [ 4.82385851e-28 5.72612583e-27 1.94527587e-09] [ 4.82385851e-28 5.72612583e-27 1.94527587e-09] [ 4.82385851e-28 5.72612583e-27 1.94527587e-09] [-5.34739710e-29 -6.34758847e-28 -2.15639876e-10] [-5.34739710e-29 -6.34758847e-28 -2.15639876e-10] [-5.34739710e-29 -6.34758847e-28 -2.15639876e-10] [ 8.16318311e-28 9.69004658e-27 3.29189653e-09] [ 8.16318311e-28 9.69004658e-27 3.29189653e-09] [ 8.16318311e-28 9.69004658e-27 3.29189653e-09] [ 3.09552183e-28 3.67451646e-27 1.24830442e-09] [ 3.09552183e-28 3.67451646e-27 1.24830442e-09] [ 3.09552183e-28 3.67451646e-27 1.24830442e-09] [ 8.42608550e-28 1.00021229e-26 3.39791491e-09] [ 8.42608550e-28 1.00021229e-26 3.39791491e-09] [ 8.42608550e-28 1.00021229e-26 3.39791491e-09] [-1.30418757e-28 -1.54812628e-27 -5.25928486e-10] [-1.30418757e-28 -1.54812628e-27 -5.25928486e-10] [-1.30418757e-28 -1.54812628e-27 -5.25928486e-10] [-9.80323434e-29 -1.16368573e-27 -3.95326586e-10] [-9.80323434e-29 -1.16368573e-27 -3.95326586e-10] [-9.80323434e-29 -1.16368573e-27 -3.95326586e-10] [-6.96902690e-28 -8.27253221e-27 -2.81033944e-09] [-6.96902690e-28 -8.27253221e-27 -2.81033944e-09] [-6.96902690e-28 -8.27253221e-27 -2.81033944e-09] [-6.38446048e-28 -7.57862694e-27 -2.57460638e-09] [-6.38446048e-28 -7.57862694e-27 -2.57460638e-09] [-6.38446048e-28 -7.57862694e-27 -2.57460638e-09] [-1.07240315e-27 -1.27367658e-26 -4.32676709e-09] [-1.07294357e-27 -1.27362978e-26 -4.32676709e-09] [-1.07294357e-27 -1.27362978e-26 -4.32676709e-09] [-6.10182509e-28 -7.24312667e-27 -2.46063044e-09] [-6.10182509e-28 -7.24312667e-27 -2.46063044e-09] [-6.10182509e-28 -7.24312667e-27 -2.46063044e-09] [ 3.02839458e-28 3.59483355e-27 1.22123459e-09] [ 3.02839458e-28 3.59483355e-27 1.22123459e-09] [ 3.02839458e-28 3.59483355e-27 1.22123459e-09]] stress = [-3.75229524e-11 -3.75229524e-11 -8.30331362e-11 5.82224011e-27 -9.88213085e-27 -1.89195938e-26] energy per atom = -6.432499999995334 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0