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: Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_005 ==== 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 11:29:31 -418.293745 0.240926 BFGS: 1 11:29:32 -418.301845 0.221089 BFGS: 2 11:29:32 -418.306531 0.205869 BFGS: 3 11:29:32 -418.310015 0.198101 BFGS: 4 11:29:33 -418.316860 0.185756 BFGS: 5 11:29:33 -418.325773 0.170012 BFGS: 6 11:29:34 -418.338424 0.151320 BFGS: 7 11:29:34 -418.351186 0.174148 BFGS: 8 11:29:34 -418.363617 0.165613 BFGS: 9 11:29:34 -418.374357 0.125780 BFGS: 10 11:29:35 -418.381378 0.073476 BFGS: 11 11:29:35 -418.382952 0.058910 BFGS: 12 11:29:35 -418.383963 0.050548 BFGS: 13 11:29:35 -418.384678 0.038276 BFGS: 14 11:29:35 -418.385091 0.025476 BFGS: 15 11:29:35 -418.385281 0.013742 BFGS: 16 11:29:36 -418.385349 0.009799 BFGS: 17 11:29:36 -418.385382 0.007050 BFGS: 18 11:29:36 -418.385401 0.006041 BFGS: 19 11:29:36 -418.385409 0.006123 BFGS: 20 11:29:37 -418.385412 0.006288 BFGS: 21 11:29:37 -418.385415 0.006376 BFGS: 22 11:29:37 -418.385422 0.006287 BFGS: 23 11:29:38 -418.385434 0.005876 BFGS: 24 11:29:38 -418.385454 0.007048 BFGS: 25 11:29:38 -418.385473 0.005421 BFGS: 26 11:29:39 -418.385481 0.002344 BFGS: 27 11:29:39 -418.385483 0.001196 BFGS: 28 11:29:40 -418.385484 0.001262 BFGS: 29 11:29:40 -418.385485 0.001664 BFGS: 30 11:29:40 -418.385487 0.001830 BFGS: 31 11:29:41 -418.385490 0.002177 BFGS: 32 11:29:41 -418.385492 0.001486 BFGS: 33 11:29:41 -418.385492 0.000495 BFGS: 34 11:29:41 -418.385492 0.000095 BFGS: 35 11:29:42 -418.385492 0.000037 BFGS: 36 11:29:42 -418.385492 0.000023 BFGS: 37 11:29:42 -418.385492 0.000008 BFGS: 38 11:29:42 -418.385492 0.000007 BFGS: 39 11:29:42 -418.385492 0.000003 BFGS: 40 11:29:43 -418.385492 0.000002 BFGS: 41 11:29:43 -418.385492 0.000001 BFGS: 42 11:29:43 -418.385492 0.000000 BFGS: 43 11:29:43 -418.385492 0.000000 BFGS: 44 11:29:43 -418.385492 0.000000 BFGS: 45 11:29:44 -418.385492 0.000000 BFGS: 46 11:29:44 -418.385492 0.000000 BFGS: 47 11:29:44 -418.385492 0.000000 BFGS: 48 11:29:45 -418.385492 0.000000 BFGS: 49 11:29:45 -418.385492 0.000000 BFGS: 50 11:29:45 -418.385492 0.000000 BFGS: 51 11:29:46 -418.385492 0.000000 BFGS: 52 11:29:46 -418.385492 0.000000 BFGS: 53 11:29:46 -418.385492 0.000000 BFGS: 54 11:29:46 -418.385492 0.000000 BFGS: 55 11:29:47 -418.385492 0.000000 BFGS: 56 11:29:47 -418.385492 0.000000 BFGS: 57 11:29:47 -418.385492 0.000000 BFGS: 58 11:29:47 -418.385492 0.000000 BFGS: 59 11:29:47 -418.385492 0.000000 BFGS: 60 11:29:48 -418.385492 0.000000 BFGS: 61 11:29:48 -418.385492 0.000000 BFGS: 62 11:29:48 -418.385492 0.000000 BFGS: 63 11:29:48 -418.385492 0.000000 Minimization converged after 63 steps. Maximum force component: 9.604506366149105e-09 eV/Angstrom Maximum stress component: 2.7232396464156e-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 5.07899711e-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 2.77036206e-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 8.77281319e-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 3.32443447e-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 7.11059595e-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 1.66221724e-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 8.03404997e-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 4.43257929e-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 2.21628965e-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 5.54072412e-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 2.51064062e-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 5.44837872e-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 2.07777154e-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 4.61727010e-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 8.03404997e-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 1.40826738e-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 6.46417814e-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 3.69381608e-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 6.81047339e-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 3.00122556e-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 5.63306952e-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 8.86515859e-31 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.0825103790109827, -3.619869413491514e-18, -1.5656910604095272e-17], [-1.5412551895054918, 2.6695322956527097, 1.568859304915869e-17], [1.9503893835635062e-17, 2.451370014756098e-16, 83.0563531102274]]) forces = [[ 8.86729601e-28 1.11236550e-26 3.76919007e-09] [ 8.86189230e-28 1.11236550e-26 3.76919007e-09] [ 8.86729601e-28 1.11236550e-26 3.76919007e-09] [ 3.58076515e-28 4.50825480e-27 1.52715202e-09] [ 3.57536144e-28 4.50825480e-27 1.52715202e-09] [ 3.58076515e-28 4.50825480e-27 1.52715202e-09] [-1.13915901e-27 -1.43176551e-26 -4.85105149e-09] [-1.13915901e-27 -1.43176551e-26 -4.85105149e-09] [-1.13915901e-27 -1.43176551e-26 -4.85105149e-09] [-2.18661147e-27 -2.74676980e-26 -9.30697291e-09] [-2.18823258e-27 -2.74681660e-26 -9.30697291e-09] [-2.18769221e-27 -2.74681660e-26 -9.30697291e-09] [-1.16437025e-27 -1.46345255e-26 -4.95841226e-09] [-1.16437025e-27 -1.46345255e-26 -4.95841226e-09] [-1.16437025e-27 -1.46345255e-26 -4.95841226e-09] [ 1.11934758e-27 1.40686527e-26 4.76668549e-09] [ 1.11934758e-27 1.40686527e-26 4.76668549e-09] [ 1.11934758e-27 1.40686527e-26 4.76668549e-09] [ 2.25539968e-27 2.83472583e-26 9.60450637e-09] [ 2.25539968e-27 2.83472583e-26 9.60450637e-09] [ 2.25539968e-27 2.83472583e-26 9.60450637e-09] [ 1.49791044e-27 1.88266649e-26 6.37877643e-09] [ 1.49791044e-27 1.88266649e-26 6.37877643e-09] [ 1.49791044e-27 1.88266649e-26 6.37877643e-09] [-2.78422306e-28 -3.50711143e-27 -1.18794856e-09] [-2.78422306e-28 -3.50711143e-27 -1.18794856e-09] [-2.77881935e-28 -3.50711143e-27 -1.18794856e-09] [-7.44805256e-28 -9.36117315e-27 -3.17171581e-09] [-7.44805256e-28 -9.36117315e-27 -3.17171581e-09] [-7.44805256e-28 -9.36117315e-27 -3.17171581e-09] [-8.77564797e-28 -1.10297772e-26 -3.73706565e-09] [-8.77564797e-28 -1.10297772e-26 -3.73706565e-09] [-8.77564797e-28 -1.10297772e-26 -3.73706565e-09] [-6.31677953e-28 -7.94704690e-27 -2.69227001e-09] [-6.31948139e-28 -7.94657893e-27 -2.69227001e-09] [-6.31948139e-28 -7.94634494e-27 -2.69227001e-09] [ 7.57584531e-28 9.52542083e-27 3.22728628e-09] [ 7.57314346e-28 9.52612279e-27 3.22728628e-09] [ 7.57584531e-28 9.52565482e-27 3.22728628e-09] [ 1.88760386e-27 2.37245728e-26 8.03826630e-09] [ 1.88760386e-27 2.37245728e-26 8.03826630e-09] [ 1.88760386e-27 2.37245728e-26 8.03826630e-09] [ 2.16815299e-27 2.72506878e-26 9.23297068e-09] [ 2.16815299e-27 2.72506878e-26 9.23297068e-09] [ 2.16815299e-27 2.72506878e-26 9.23297068e-09] [-1.28917892e-28 -1.62031980e-27 -5.48990372e-10] [-1.28917892e-28 -1.62031980e-27 -5.48990372e-10] [-1.28917892e-28 -1.62031980e-27 -5.48990372e-10] [-1.77465954e-27 -2.23050188e-26 -7.55729858e-09] [-1.77465954e-27 -2.23050188e-26 -7.55729858e-09] [-1.77465954e-27 -2.23050188e-26 -7.55729858e-09] [-1.84794292e-27 -2.32260896e-26 -7.86937219e-09] [-1.84794292e-27 -2.32260896e-26 -7.86937219e-09] [-1.84794292e-27 -2.32260896e-26 -7.86937219e-09] [-1.88875471e-28 -2.37390375e-27 -8.04316715e-10] [-1.88875471e-28 -2.37390375e-27 -8.04316715e-10] [-1.88875471e-28 -2.37390375e-27 -8.04316715e-10] [ 8.73769976e-28 1.09530427e-26 3.71170101e-09] [ 8.73769976e-28 1.09530427e-26 3.71170101e-09] [ 8.73769976e-28 1.09530427e-26 3.71170101e-09] [ 1.35871143e-28 1.70771257e-27 5.78600445e-10] [ 1.35871143e-28 1.70771257e-27 5.78600445e-10] [ 1.35871143e-28 1.70771257e-27 5.78600445e-10] [-9.74466854e-28 -1.22477022e-26 -4.14971820e-09] [-9.74466854e-28 -1.22477022e-26 -4.14971820e-09] [-9.74466854e-28 -1.22477022e-26 -4.14971820e-09]] stress = [-2.72323965e-11 -2.72323965e-11 3.33286110e-12 -1.36647403e-28 3.82212294e-28 -1.18118502e-27] energy per atom = -6.339174124300848 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0