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_Tersoff_1990_SiC__MO_444207127575_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 16:04:46 -408.722295 0.7202 BFGS: 1 16:04:46 -408.748364 0.6951 BFGS: 2 16:04:46 -408.827639 0.6463 BFGS: 3 16:04:46 -408.894026 0.6266 BFGS: 4 16:04:46 -408.961880 0.6379 BFGS: 5 16:04:46 -409.031555 0.6982 BFGS: 6 16:04:46 -409.102050 0.7267 BFGS: 7 16:04:46 -409.172381 0.7341 BFGS: 8 16:04:46 -409.241717 0.7269 BFGS: 9 16:04:46 -409.309351 0.7092 BFGS: 10 16:04:46 -409.374680 0.6837 BFGS: 11 16:04:46 -409.437177 0.6521 BFGS: 12 16:04:46 -409.496386 0.6157 BFGS: 13 16:04:46 -409.551910 0.5754 BFGS: 14 16:04:46 -409.603399 0.5318 BFGS: 15 16:04:47 -409.650550 0.4853 BFGS: 16 16:04:47 -409.693098 0.4363 BFGS: 17 16:04:47 -409.730806 0.3851 BFGS: 18 16:04:47 -409.763464 0.3317 BFGS: 19 16:04:47 -409.790881 0.2763 BFGS: 20 16:04:47 -409.812878 0.2188 BFGS: 21 16:04:47 -409.829286 0.1592 BFGS: 22 16:04:47 -409.839933 0.0970 BFGS: 23 16:04:47 -409.844634 0.0315 BFGS: 24 16:04:47 -409.844924 0.0141 BFGS: 25 16:04:47 -409.845022 0.0117 BFGS: 26 16:04:47 -409.845237 0.0131 BFGS: 27 16:04:47 -409.845289 0.0098 BFGS: 28 16:04:47 -409.845311 0.0097 BFGS: 29 16:04:47 -409.845323 0.0096 BFGS: 30 16:04:47 -409.845334 0.0087 BFGS: 31 16:04:47 -409.845339 0.0079 BFGS: 32 16:04:47 -409.845344 0.0071 BFGS: 33 16:04:47 -409.845353 0.0062 BFGS: 34 16:04:47 -409.845369 0.0055 BFGS: 35 16:04:47 -409.845393 0.0065 BFGS: 36 16:04:47 -409.845419 0.0073 BFGS: 37 16:04:47 -409.845440 0.0065 BFGS: 38 16:04:47 -409.845453 0.0041 BFGS: 39 16:04:47 -409.845460 0.0019 BFGS: 40 16:04:47 -409.845462 0.0018 BFGS: 41 16:04:47 -409.845463 0.0011 BFGS: 42 16:04:47 -409.845464 0.0011 BFGS: 43 16:04:47 -409.845464 0.0013 BFGS: 44 16:04:47 -409.845466 0.0014 BFGS: 45 16:04:47 -409.845467 0.0017 BFGS: 46 16:04:47 -409.845468 0.0011 BFGS: 47 16:04:47 -409.845469 0.0003 BFGS: 48 16:04:48 -409.845469 0.0001 BFGS: 49 16:04:48 -409.845469 0.0000 BFGS: 50 16:04:48 -409.845469 0.0000 BFGS: 51 16:04:48 -409.845469 0.0000 BFGS: 52 16:04:48 -409.845469 0.0000 BFGS: 53 16:04:48 -409.845469 0.0000 BFGS: 54 16:04:48 -409.845469 0.0000 BFGS: 55 16:04:48 -409.845469 0.0000 BFGS: 56 16:04:48 -409.845469 0.0000 BFGS: 57 16:04:48 -409.845469 0.0000 BFGS: 58 16:04:48 -409.845469 0.0000 BFGS: 59 16:04:48 -409.845469 0.0000 BFGS: 60 16:04:48 -409.845469 0.0000 BFGS: 61 16:04:48 -409.845469 0.0000 BFGS: 62 16:04:48 -409.845469 0.0000 BFGS: 63 16:04:48 -409.845469 0.0000 BFGS: 64 16:04:48 -409.845469 0.0000 BFGS: 65 16:04:48 -409.845469 0.0000 BFGS: 66 16:04:48 -409.845469 0.0000 BFGS: 67 16:04:48 -409.845469 0.0000 BFGS: 68 16:04:48 -409.845469 0.0000 BFGS: 69 16:04:48 -409.845469 0.0000 Minimization converged after 69 steps. Maximum force component: 9.365517121088612e-09 eV/Angstrom Maximum stress component: 3.093379779059349e-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 0.00000000e+00 7.19673031e-01] [6.66666667e-01 3.33333333e-01 5.30063644e-02] [3.33333333e-01 6.66666667e-01 3.86339698e-01] [1.19677306e-17 5.98172973e-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 1.19634595e-30 1.13612425e-01] [6.66666667e-01 3.33333333e-01 4.46945758e-01] [3.33333333e-01 6.66666667e-01 7.80279092e-01] [3.26531144e-18 0.00000000e+00 4.77248789e-01] [6.66666667e-01 3.33333333e-01 8.10582122e-01] [3.33333333e-01 6.66666667e-01 1.43915455e-01] [0.00000000e+00 0.00000000e+00 8.40885152e-01] [6.66666667e-01 3.33333333e-01 1.74218486e-01] [3.33333333e-01 6.66666667e-01 5.07551819e-01] [4.23939408e-17 0.00000000e+00 2.04521516e-01] [6.66666667e-01 3.33333333e-01 5.37854849e-01] [3.33333333e-01 6.66666667e-01 8.71188183e-01] [1.00000000e+00 0.00000000e+00 9.01491213e-01] [6.66666667e-01 3.33333333e-01 2.34824546e-01] [3.33333333e-01 6.66666667e-01 5.68157879e-01] [0.00000000e+00 2.39269189e-30 5.98460910e-01] [6.66666667e-01 3.33333333e-01 9.31794243e-01] [3.33333333e-01 6.66666667e-01 2.65127576e-01] [2.93527152e-17 0.00000000e+00 2.95430607e-01] [6.66666667e-01 3.33333333e-01 6.28763940e-01] [3.33333333e-01 6.66666667e-01 9.62097273e-01] [0.00000000e+00 0.00000000e+00 6.59066970e-01] [6.66666667e-01 3.33333333e-01 9.92400304e-01] [3.33333333e-01 6.66666667e-01 3.25733637e-01] [6.84877584e-17 0.00000000e+00 2.27033340e-02] [6.66666667e-01 3.33333333e-01 3.56036667e-01] [3.33333333e-01 6.66666667e-01 6.89370001e-01] [0.00000000e+00 0.00000000e+00 6.36339698e-01] [6.66666667e-01 3.33333333e-01 9.69673031e-01] [3.33333333e-01 6.66666667e-01 3.03006364e-01] [3.26232291e-17 1.19634595e-30 2.72703334e-01] [6.66666667e-01 3.33333333e-01 6.06036667e-01] [3.33333333e-01 6.66666667e-01 9.39370001e-01] [0.00000000e+00 7.17807567e-30 5.75733637e-01] [6.66666667e-01 3.33333333e-01 9.09066970e-01] [3.33333333e-01 6.66666667e-01 2.42400304e-01] [0.00000000e+00 2.39269189e-30 8.78763940e-01] [6.66666667e-01 3.33333333e-01 2.12097273e-01] [3.33333333e-01 6.66666667e-01 5.45430607e-01] [4.56646642e-17 0.00000000e+00 1.81794243e-01] [6.66666667e-01 3.33333333e-01 5.15127576e-01] [3.33333333e-01 6.66666667e-01 8.48460910e-01] [0.00000000e+00 0.00000000e+00 8.18157880e-01] [6.66666667e-01 3.33333333e-01 1.51491213e-01] [3.33333333e-01 6.66666667e-01 4.84824546e-01] [6.52666764e-18 0.00000000e+00 4.54521516e-01] [6.66666667e-01 3.33333333e-01 7.87854849e-01] [3.33333333e-01 6.66666667e-01 1.21188183e-01] [5.87166059e-17 0.00000000e+00 9.08851523e-02] [6.66666667e-01 3.33333333e-01 4.24218486e-01] [3.33333333e-01 6.66666667e-01 7.57551819e-01] [1.52292289e-17 0.00000000e+00 3.93915455e-01] [6.66666667e-01 3.33333333e-01 7.27248789e-01] [3.33333333e-01 6.66666667e-01 6.05821219e-02] [0.00000000e+00 0.00000000e+00 6.96945758e-01] [6.66666667e-01 3.33333333e-01 3.02790916e-02] [3.33333333e-01 6.66666667e-01 3.63612425e-01] [1.00000000e+00 0.00000000e+00 9.99976061e-01] [6.66666667e-01 3.33333333e-01 3.33309395e-01] [3.33333333e-01 6.66666667e-01 6.66642728e-01]] cellpar = Cell([[3.045601032799679, -1.1682276190700553e-17, 3.245682805698342e-17], [-1.52280051639984, 2.6375678641966447, 1.069289446970533e-15], [1.3138239366627616e-15, 3.38467947098587e-14, 82.0618533943867]]) forces = [[-1.90580478e-26 -4.90974333e-25 -1.19037162e-09] [-1.90580478e-26 -4.90974333e-25 -1.19037162e-09] [-1.90580478e-26 -4.90974333e-25 -1.19037162e-09] [-1.49943489e-25 -3.86285128e-24 -9.36551712e-09] [-1.49943489e-25 -3.86285128e-24 -9.36551712e-09] [-1.49943489e-25 -3.86285128e-24 -9.36551712e-09] [-6.27661545e-26 -1.61698466e-24 -3.92039361e-09] [-6.27661545e-26 -1.61698466e-24 -3.92039361e-09] [-6.27661545e-26 -1.61698466e-24 -3.92039361e-09] [ 5.04977523e-26 1.30092550e-24 3.15410538e-09] [ 5.04977523e-26 1.30092550e-24 3.15410538e-09] [ 5.04977523e-26 1.30092550e-24 3.15410538e-09] [-6.95435586e-26 -1.79158446e-24 -4.34371239e-09] [-6.95435586e-26 -1.79158446e-24 -4.34371239e-09] [-6.95435586e-26 -1.79158446e-24 -4.34371239e-09] [-6.39792122e-26 -1.64823551e-24 -3.99616157e-09] [-6.39792122e-26 -1.64823551e-24 -3.99616157e-09] [-6.39791454e-26 -1.64823556e-24 -3.99616157e-09] [ 1.21458207e-25 3.12901210e-24 7.58631754e-09] [ 1.21458207e-25 3.12901210e-24 7.58631754e-09] [ 1.21458207e-25 3.12901210e-24 7.58631754e-09] [ 1.04457732e-25 2.69104507e-24 6.52446259e-09] [ 1.04457732e-25 2.69104507e-24 6.52446259e-09] [ 1.04457732e-25 2.69104507e-24 6.52446259e-09] [ 6.96051491e-27 1.79317116e-25 4.34755935e-10] [ 6.96051491e-27 1.79317116e-25 4.34755935e-10] [ 6.96051491e-27 1.79317116e-25 4.34755935e-10] [ 6.44500311e-27 1.66044047e-25 4.02573581e-10] [ 6.44527006e-27 1.66043354e-25 4.02573581e-10] [ 6.44473616e-27 1.66043354e-25 4.02573581e-10] [ 9.07077861e-26 2.33681830e-24 5.66563665e-09] [ 9.07077861e-26 2.33681830e-24 5.66563665e-09] [ 9.07077193e-26 2.33681835e-24 5.66563665e-09] [-1.62022842e-26 -4.17404015e-25 -1.01199973e-09] [-1.62022842e-26 -4.17404015e-25 -1.01199973e-09] [-1.62022842e-26 -4.17404015e-25 -1.01199973e-09] [ 4.67041404e-26 1.20319429e-24 2.91715520e-09] [ 4.67041404e-26 1.20319429e-24 2.91715520e-09] [ 4.67041404e-26 1.20319429e-24 2.91715520e-09] [ 1.47753596e-25 3.80643518e-24 9.22873578e-09] [ 1.47753596e-25 3.80643518e-24 9.22873578e-09] [ 1.47753596e-25 3.80643518e-24 9.22873578e-09] [ 2.76653023e-26 7.12713486e-25 1.72798030e-09] [ 2.76652523e-26 7.12713544e-25 1.72798030e-09] [ 2.76652523e-26 7.12713544e-25 1.72798030e-09] [-1.19671114e-25 -3.08300137e-24 -7.47476187e-09] [-1.19670580e-25 -3.08300137e-24 -7.47476187e-09] [-1.19671114e-25 -3.08300137e-24 -7.47476187e-09] [ 1.71709696e-26 4.42374014e-25 1.07253747e-09] [ 1.71709696e-26 4.42374014e-25 1.07253747e-09] [ 1.71712365e-26 4.42373320e-25 1.07253747e-09] [ 1.04615573e-26 2.69511137e-25 6.53432137e-10] [ 1.04615573e-26 2.69511137e-25 6.53432137e-10] [ 1.04615573e-26 2.69511137e-25 6.53432137e-10] [-1.41374064e-25 -3.64205691e-24 -8.83020147e-09] [-1.41374064e-25 -3.64205691e-24 -8.83020147e-09] [-1.41374597e-25 -3.64205691e-24 -8.83020147e-09] [-1.04107100e-25 -2.68201206e-24 -6.50256197e-09] [-1.04107100e-25 -2.68201206e-24 -6.50256197e-09] [-1.04107100e-25 -2.68201206e-24 -6.50256197e-09] [ 6.58302413e-26 1.69592181e-24 4.11177743e-09] [ 6.58302413e-26 1.69592181e-24 4.11177743e-09] [ 6.58302413e-26 1.69592181e-24 4.11177743e-09] [ 5.05315028e-26 1.30179498e-24 3.15621345e-09] [ 5.05315028e-26 1.30179498e-24 3.15621345e-09] [ 5.05317698e-26 1.30179475e-24 3.15621345e-09]] stress = [-8.37254452e-12 -8.37254452e-12 -3.09337978e-11 1.50436970e-25 -2.32068542e-25 -3.00035238e-27] energy per atom = -6.209779826423695 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0