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_EDIP_LucasBertolusPizzagalli_2009_SiC__SM_435704953434_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 16:03:02 -418.211326 0.2618 BFGS: 1 16:03:02 -418.220569 0.1811 BFGS: 2 16:03:02 -418.223380 0.1747 BFGS: 3 16:03:02 -418.227651 0.1682 BFGS: 4 16:03:02 -418.230855 0.1638 BFGS: 5 16:03:02 -418.237560 0.1515 BFGS: 6 16:03:02 -418.247353 0.1474 BFGS: 7 16:03:02 -418.257930 0.1597 BFGS: 8 16:03:02 -418.268181 0.1306 BFGS: 9 16:03:02 -418.276096 0.0781 BFGS: 10 16:03:02 -418.278406 0.0606 BFGS: 11 16:03:02 -418.279293 0.0538 BFGS: 12 16:03:02 -418.280055 0.0458 BFGS: 13 16:03:02 -418.280523 0.0298 BFGS: 14 16:03:02 -418.280803 0.0177 BFGS: 15 16:03:02 -418.280910 0.0122 BFGS: 16 16:03:02 -418.280969 0.0098 BFGS: 17 16:03:02 -418.281010 0.0083 BFGS: 18 16:03:03 -418.281033 0.0084 BFGS: 19 16:03:03 -418.281042 0.0086 BFGS: 20 16:03:03 -418.281046 0.0087 BFGS: 21 16:03:03 -418.281053 0.0087 BFGS: 22 16:03:03 -418.281068 0.0083 BFGS: 23 16:03:03 -418.281097 0.0080 BFGS: 24 16:03:03 -418.281148 0.0103 BFGS: 25 16:03:04 -418.281203 0.0087 BFGS: 26 16:03:04 -418.281231 0.0041 BFGS: 27 16:03:04 -418.281236 0.0014 BFGS: 28 16:03:04 -418.281237 0.0011 BFGS: 29 16:03:05 -418.281238 0.0013 BFGS: 30 16:03:05 -418.281239 0.0020 BFGS: 31 16:03:05 -418.281242 0.0024 BFGS: 32 16:03:05 -418.281244 0.0019 BFGS: 33 16:03:05 -418.281246 0.0008 BFGS: 34 16:03:06 -418.281246 0.0002 BFGS: 35 16:03:06 -418.281246 0.0001 BFGS: 36 16:03:06 -418.281246 0.0001 BFGS: 37 16:03:06 -418.281246 0.0000 BFGS: 38 16:03:06 -418.281246 0.0000 BFGS: 39 16:03:07 -418.281246 0.0000 BFGS: 40 16:03:07 -418.281246 0.0000 BFGS: 41 16:03:07 -418.281246 0.0000 BFGS: 42 16:03:07 -418.281246 0.0000 BFGS: 43 16:03:07 -418.281246 0.0000 BFGS: 44 16:03:07 -418.281246 0.0000 BFGS: 45 16:03:07 -418.281246 0.0000 BFGS: 46 16:03:07 -418.281246 0.0000 BFGS: 47 16:03:07 -418.281246 0.0000 BFGS: 48 16:03:07 -418.281246 0.0000 BFGS: 49 16:03:07 -418.281246 0.0000 Minimization converged after 49 steps. Maximum force component: 6.317891888168578e-09 eV/Angstrom Maximum stress component: 6.060386605859109e-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 4.61402580e-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 2.30701290e-31 4.16642728e-01] [6.66666667e-01 3.33333333e-01 7.49976061e-01] [3.33333333e-01 6.66666667e-01 8.33093946e-02] [5.54457448e-17 6.45963612e-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 2.76841548e-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 6.27507508e-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 1.15350645e-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 5.44455044e-31 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157880e-01] [0.00000000e+00 3.41437909e-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 1.38420774e-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 3.13753754e-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 5.19077902e-33 2.27033341e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 3.32209857e-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 1.66104929e-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 3.59894012e-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 6.09051405e-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 1.13043632e-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 4.89086734e-31 8.18157879e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 3.27595832e-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 4.49867515e-32 9.08851522e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 2.67613496e-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 3.96806219e-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 6.45963612e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0846778118288767, -2.7230642168737734e-18, -1.5249546197093062e-17], [-1.5423389059144388, 2.6714093475340017, 1.5275438995451335e-17], [3.0767814438807425e-17, 2.3863319545218573e-16, 83.11475326176638]]) forces = [[-7.40473808e-30 -4.85743012e-29 -1.70812953e-11] [-7.13436233e-30 -4.81059967e-29 -1.70812953e-11] [-7.40473808e-30 -4.85743012e-29 -1.70812953e-11] [ 7.92388767e-28 6.14524815e-27 2.14052243e-09] [ 7.92118391e-28 6.14665306e-27 2.14052243e-09] [ 7.92118391e-28 6.14524815e-27 2.14052243e-09] [-1.51816479e-28 -1.17981004e-27 -4.10840406e-10] [-1.52086854e-28 -1.17957589e-27 -4.10840406e-10] [-1.52222042e-28 -1.17957589e-27 -4.10840406e-10] [ 1.63634067e-27 1.27032433e-26 4.42398703e-09] [ 1.63607029e-27 1.27032433e-26 4.42398703e-09] [ 1.63566473e-27 1.27027750e-26 4.42398703e-09] [-7.86858604e-28 -6.11890890e-27 -2.13069616e-09] [-7.86588228e-28 -6.11890890e-27 -2.13069616e-09] [-7.87804919e-28 -6.11844059e-27 -2.13069616e-09] [ 1.88619567e-27 1.46332948e-26 5.09637746e-09] [ 1.88579011e-27 1.46332948e-26 5.09637746e-09] [ 1.88606048e-27 1.46332948e-26 5.09637746e-09] [-1.45997996e-27 -1.13292218e-26 -3.94574841e-09] [-1.46011515e-27 -1.13287535e-26 -3.94574841e-09] [-1.46045312e-27 -1.13292218e-26 -3.94574841e-09] [ 1.43235217e-27 1.11092316e-26 3.86929002e-09] [ 1.43221698e-27 1.11092316e-26 3.86929002e-09] [ 1.43235217e-27 1.11092316e-26 3.86929002e-09] [-1.23063082e-27 -9.55168722e-27 -3.32656042e-09] [-1.23036044e-27 -9.55192137e-27 -3.32656042e-09] [-1.23049563e-27 -9.55192137e-27 -3.32656042e-09] [ 7.24489789e-28 5.61186867e-27 1.95491212e-09] [ 7.25165728e-28 5.61140037e-27 1.95491212e-09] [ 7.24760164e-28 5.61186867e-27 1.95491212e-09] [-4.35945568e-28 -3.38582821e-27 -1.17910399e-09] [-4.35945568e-28 -3.38629651e-27 -1.17910399e-09] [-4.36215944e-28 -3.38582821e-27 -1.17910399e-09] [-2.01616044e-27 -1.56429219e-26 -5.44818867e-09] [-2.01643082e-27 -1.56424536e-26 -5.44818867e-09] [-2.01602525e-27 -1.56429219e-26 -5.44818867e-09] [ 7.11281661e-28 5.51152430e-27 1.91996267e-09] [ 7.11146473e-28 5.51152430e-27 1.91996267e-09] [ 7.11687224e-28 5.51152430e-27 1.91996267e-09] [-1.23565462e-27 -9.59041732e-27 -3.34013147e-09] [-1.23538424e-27 -9.59041732e-27 -3.34013147e-09] [-1.23457311e-27 -9.59088562e-27 -3.34013147e-09] [ 7.87881539e-28 6.11238740e-27 2.12907719e-09] [ 7.88151915e-28 6.11238740e-27 2.12907719e-09] [ 7.88963042e-28 6.11191910e-27 2.12907719e-09] [-1.07514553e-27 -8.34761612e-27 -2.90727001e-09] [-1.07446959e-27 -8.34808443e-27 -2.90727001e-09] [-1.07541590e-27 -8.34761612e-27 -2.90727001e-09] [ 9.89652463e-28 7.67882655e-27 2.67449704e-09] [ 9.89517275e-28 7.67882655e-27 2.67449704e-09] [ 9.89517275e-28 7.67952901e-27 2.67449704e-09] [-1.81172135e-28 -1.41448414e-27 -4.92331563e-10] [-1.81172135e-28 -1.41448414e-27 -4.92331563e-10] [-1.81442511e-28 -1.41424999e-27 -4.92331563e-10] [-6.13627667e-28 -4.75669151e-27 -1.65689507e-09] [-6.13762855e-28 -4.75669151e-27 -1.65689507e-09] [-6.13357291e-28 -4.75715981e-27 -1.65689507e-09] [ 1.46951176e-27 1.13883484e-26 3.96674968e-09] [ 1.46883582e-27 1.13885826e-26 3.96674968e-09] [ 1.46991732e-27 1.13881142e-26 3.96674968e-09] [-2.33743537e-27 -1.81408888e-26 -6.31789189e-09] [-2.33716500e-27 -1.81408888e-26 -6.31789189e-09] [-2.33675943e-27 -1.81404205e-26 -6.31789189e-09] [ 1.10917278e-27 8.60675507e-27 2.99736370e-09] [ 1.10863203e-27 8.60675507e-27 2.99736370e-09] [ 1.10903759e-27 8.60675507e-27 2.99736370e-09]] stress = [ 4.17061550e-12 4.17061550e-12 6.06038661e-11 -6.25036011e-27 1.08026398e-26 2.53993417e-27] energy per atom = -6.337594632028316 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0