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 13:18:46 -418.211326 0.261838 BFGS: 1 13:18:48 -418.220569 0.181067 BFGS: 2 13:18:49 -418.223380 0.174680 BFGS: 3 13:18:50 -418.227651 0.168208 BFGS: 4 13:18:50 -418.230855 0.163796 BFGS: 5 13:18:50 -418.237560 0.151463 BFGS: 6 13:18:50 -418.247353 0.147440 BFGS: 7 13:18:50 -418.257930 0.159735 BFGS: 8 13:18:51 -418.268181 0.130647 BFGS: 9 13:18:51 -418.276096 0.078050 BFGS: 10 13:18:51 -418.278406 0.060636 BFGS: 11 13:18:52 -418.279293 0.053829 BFGS: 12 13:18:52 -418.280055 0.045799 BFGS: 13 13:18:53 -418.280523 0.029756 BFGS: 14 13:18:53 -418.280803 0.017715 BFGS: 15 13:18:53 -418.280910 0.012245 BFGS: 16 13:18:53 -418.280969 0.009796 BFGS: 17 13:18:53 -418.281010 0.008318 BFGS: 18 13:18:53 -418.281033 0.008358 BFGS: 19 13:18:54 -418.281042 0.008610 BFGS: 20 13:18:54 -418.281046 0.008725 BFGS: 21 13:18:56 -418.281053 0.008684 BFGS: 22 13:18:57 -418.281068 0.008303 BFGS: 23 13:18:58 -418.281097 0.007978 BFGS: 24 13:18:59 -418.281148 0.010263 BFGS: 25 13:19:00 -418.281203 0.008661 BFGS: 26 13:19:01 -418.281231 0.004059 BFGS: 27 13:19:01 -418.281236 0.001414 BFGS: 28 13:19:02 -418.281237 0.001099 BFGS: 29 13:19:03 -418.281238 0.001275 BFGS: 30 13:19:04 -418.281239 0.002022 BFGS: 31 13:19:04 -418.281242 0.002431 BFGS: 32 13:19:04 -418.281244 0.001909 BFGS: 33 13:19:04 -418.281246 0.000784 BFGS: 34 13:19:05 -418.281246 0.000208 BFGS: 35 13:19:05 -418.281246 0.000123 BFGS: 36 13:19:05 -418.281246 0.000078 BFGS: 37 13:19:05 -418.281246 0.000027 BFGS: 38 13:19:05 -418.281246 0.000019 BFGS: 39 13:19:05 -418.281246 0.000015 BFGS: 40 13:19:05 -418.281246 0.000010 BFGS: 41 13:19:06 -418.281246 0.000008 BFGS: 42 13:19:06 -418.281246 0.000005 BFGS: 43 13:19:06 -418.281246 0.000004 BFGS: 44 13:19:06 -418.281246 0.000003 BFGS: 45 13:19:06 -418.281246 0.000002 BFGS: 46 13:19:07 -418.281246 0.000001 BFGS: 47 13:19:07 -418.281246 0.000000 BFGS: 48 13:19:07 -418.281246 0.000000 BFGS: 49 13:19:07 -418.281246 0.000000 Minimization converged after 49 steps. Maximum force component: 6.3177818342631674e-09 eV/Angstrom Maximum stress component: 6.060366522367171e-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 4.24490373e-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 2.35315316e-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 5.88288289e-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 3.69122064e-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 4.61402580e-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 1.22271684e-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 6.09051405e-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 2.58385445e-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 1.75332980e-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 3.59894012e-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 8.65129837e-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 4.52174528e-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 1.56876877e-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 4.15262322e-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 4.33718425e-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 1.19964671e-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 4.79858683e-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 2.49157393e-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 4.96007773e-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 2.35315316e-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 4.33718425e-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 7.38244128e-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, 1.162395829846882e-18, -1.5249546197093077e-17], [-1.5423389059144388, 2.671409347534002, 1.527543899545448e-17], [3.076781443880888e-17, 2.386331954522822e-16, 83.11475326176637]]) forces = [[-5.87710218e-30 -5.02447660e-29 -1.73368936e-11] [-6.14747793e-30 -5.02447660e-29 -1.73368936e-11] [-5.87710218e-30 -5.02447660e-29 -1.73368936e-11] [ 7.92325717e-28 6.14522745e-27 2.14035211e-09] [ 7.92325717e-28 6.14522745e-27 2.14035211e-09] [ 7.92325717e-28 6.14522745e-27 2.14035211e-09] [-1.52085038e-28 -1.17956180e-27 -4.10835499e-10] [-1.52085038e-28 -1.17956180e-27 -4.10835499e-10] [-1.52085038e-28 -1.17956180e-27 -4.10835499e-10] [ 1.63708399e-27 1.27017808e-26 4.42380387e-09] [ 1.63681362e-27 1.27017808e-26 4.42380387e-09] [ 1.63681362e-27 1.27017808e-26 4.42380387e-09] [-7.88763441e-28 -6.11759866e-27 -2.13072914e-09] [-7.88763441e-28 -6.11759866e-27 -2.13072914e-09] [-7.88763441e-28 -6.11759866e-27 -2.13072914e-09] [ 1.88657271e-27 1.46321370e-26 5.09630041e-09] [ 1.88657271e-27 1.46321370e-26 5.09630041e-09] [ 1.88657271e-27 1.46321370e-26 5.09630041e-09] [-1.46059027e-27 -1.13282444e-26 -3.94557110e-09] [-1.46059027e-27 -1.13282444e-26 -3.94557110e-09] [-1.46059027e-27 -1.13282444e-26 -3.94557110e-09] [ 1.43238567e-27 1.11094914e-26 3.86938052e-09] [ 1.43238567e-27 1.11094914e-26 3.86938052e-09] [ 1.43238567e-27 1.11094914e-26 3.86938052e-09] [-1.23197357e-27 -9.55044567e-27 -3.32653576e-09] [-1.23224395e-27 -9.55044567e-27 -3.32653576e-09] [-1.23224395e-27 -9.55044567e-27 -3.32653576e-09] [ 7.23809629e-28 5.61382106e-27 1.95526591e-09] [ 7.23809629e-28 5.61382106e-27 1.95526591e-09] [ 7.23809629e-28 5.61382106e-27 1.95526591e-09] [-4.36485386e-28 -3.38535266e-27 -1.17910147e-09] [-4.36485386e-28 -3.38535266e-27 -1.17910147e-09] [-4.36755762e-28 -3.38511851e-27 -1.17910147e-09] [-2.01690211e-27 -1.56429634e-26 -5.44836624e-09] [-2.01690211e-27 -1.56429634e-26 -5.44836624e-09] [-2.01690211e-27 -1.56429634e-26 -5.44836624e-09] [ 7.10723959e-28 5.51232944e-27 1.91991689e-09] [ 7.10723959e-28 5.51232944e-27 1.91991689e-09] [ 7.10723959e-28 5.51232944e-27 1.91991689e-09] [-1.23641833e-27 -9.58958128e-27 -3.34000339e-09] [-1.23641833e-27 -9.58958128e-27 -3.34000339e-09] [-1.23641833e-27 -9.58958128e-27 -3.34000339e-09] [ 7.88103445e-28 6.11247977e-27 2.12894626e-09] [ 7.88103445e-28 6.11247977e-27 2.12894626e-09] [ 7.88103445e-28 6.11247977e-27 2.12894626e-09] [-1.07621132e-27 -8.34702595e-27 -2.90722756e-09] [-1.07621132e-27 -8.34702595e-27 -2.90722756e-09] [-1.07621132e-27 -8.34702595e-27 -2.90722756e-09] [ 9.90082098e-28 7.67901325e-27 2.67456206e-09] [ 9.90082098e-28 7.67901325e-27 2.67456206e-09] [ 9.90082098e-28 7.67901325e-27 2.67456206e-09] [-1.82231124e-28 -1.41337291e-27 -4.92270745e-10] [-1.82231124e-28 -1.41337291e-27 -4.92270745e-10] [-1.82231124e-28 -1.41337291e-27 -4.92270745e-10] [-6.13363233e-28 -4.75720590e-27 -1.65691112e-09] [-6.13363233e-28 -4.75720590e-27 -1.65691112e-09] [-6.13363233e-28 -4.75720590e-27 -1.65691112e-09] [ 1.46904737e-27 1.13891749e-26 3.96695599e-09] [ 1.46904737e-27 1.13891749e-26 3.96695599e-09] [ 1.46931775e-27 1.13891749e-26 3.96695599e-09] [-2.33874651e-27 -1.81391679e-26 -6.31778183e-09] [-2.33874651e-27 -1.81391679e-26 -6.31778183e-09] [-2.33874651e-27 -1.81391679e-26 -6.31778183e-09] [ 1.10843133e-27 8.60624697e-27 2.99718673e-09] [ 1.10843133e-27 8.60624697e-27 2.99718673e-09] [ 1.10843133e-27 8.60624697e-27 2.99718673e-09]] stress = [ 4.17076268e-12 4.17076268e-12 6.06036652e-11 -6.25033988e-27 1.08026039e-26 3.08069755e-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