element(s): ['C', 'Si'] AFLOW prototype label: AB_hR14_160_7a_7a Parameter names: ['a', 'c/a', 'x1', 'x2', 'x3', 'x4', 'x5', 'x6', 'x7', 'x8', 'x9', 'x10', 'x11', 'x12', 'x13', 'x14'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0946842', '17.168344', '0.9642104', '0.58332227', '0.20240098', '0.82131012', '0.10711776', '0.39282761', '0.67860791', '6.4307886e-06', '0.6190462', '0.23813104', '0.85712052', '0.14281281', '0.42855833', '0.71431631'] model name: Sim_LAMMPS_GWZBL_Samolyuk_2016_SiC__SM_720598599889_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.9642104 ] [0. 0. 0.58332227] [0. 0. 0.20240098] [0. 0. 0.82131012] [0. 0. 0.10711776] [0. 0. 0.39282761] [0. 0. 0.67860791] [0. 0. 0. ] [0. 0. 0.6190462 ] [0. 0. 0.23813104] [0. 0. 0.85712052] [0. 0. 0.14281281] [0. 0. 0.42855833] [0. 0. 0.71431631]] spacegroup = 160 cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 53.1306]] ========================================= Step Time Energy fmax BFGS: 0 10:38:58 -269.247932 0.236489 BFGS: 1 10:38:58 -269.252036 0.209015 BFGS: 2 10:38:59 -269.256219 0.182076 BFGS: 3 10:38:59 -269.259956 0.178647 BFGS: 4 10:38:59 -269.270486 0.223919 BFGS: 5 10:38:59 -269.281440 0.249660 BFGS: 6 10:38:59 -269.291132 0.167501 BFGS: 7 10:38:59 -269.296336 0.089286 BFGS: 8 10:38:59 -269.299383 0.088712 BFGS: 9 10:38:59 -269.300972 0.053434 BFGS: 10 10:38:59 -269.301597 0.034657 BFGS: 11 10:38:59 -269.301796 0.021529 BFGS: 12 10:38:59 -269.301892 0.015104 BFGS: 13 10:38:59 -269.301944 0.010425 BFGS: 14 10:38:59 -269.301960 0.006196 BFGS: 15 10:38:59 -269.301965 0.006915 BFGS: 16 10:38:59 -269.301970 0.007367 BFGS: 17 10:38:59 -269.301981 0.007601 BFGS: 18 10:39:00 -269.301996 0.007153 BFGS: 19 10:39:00 -269.302008 0.006021 BFGS: 20 10:39:00 -269.302013 0.005105 BFGS: 21 10:39:00 -269.302015 0.004676 BFGS: 22 10:39:00 -269.302019 0.004227 BFGS: 23 10:39:00 -269.302028 0.005678 BFGS: 24 10:39:00 -269.302045 0.007767 BFGS: 25 10:39:00 -269.302069 0.008298 BFGS: 26 10:39:00 -269.302086 0.004852 BFGS: 27 10:39:00 -269.302091 0.001139 BFGS: 28 10:39:00 -269.302092 0.000109 BFGS: 29 10:39:00 -269.302092 0.000042 BFGS: 30 10:39:00 -269.302092 0.000026 BFGS: 31 10:39:00 -269.302092 0.000013 BFGS: 32 10:39:00 -269.302092 0.000006 BFGS: 33 10:39:00 -269.302092 0.000003 BFGS: 34 10:39:00 -269.302092 0.000001 BFGS: 35 10:39:00 -269.302092 0.000001 BFGS: 36 10:39:00 -269.302092 0.000001 BFGS: 37 10:39:00 -269.302092 0.000001 BFGS: 38 10:39:00 -269.302092 0.000001 BFGS: 39 10:39:00 -269.302092 0.000000 BFGS: 40 10:39:00 -269.302092 0.000000 BFGS: 41 10:39:00 -269.302092 0.000000 BFGS: 42 10:39:00 -269.302092 0.000000 BFGS: 43 10:39:00 -269.302092 0.000000 BFGS: 44 10:39:00 -269.302092 0.000000 BFGS: 45 10:39:00 -269.302092 0.000000 BFGS: 46 10:39:00 -269.302092 0.000000 BFGS: 47 10:39:00 -269.302092 0.000000 BFGS: 48 10:39:00 -269.302092 0.000000 BFGS: 49 10:39:00 -269.302092 0.000000 BFGS: 50 10:39:00 -269.302092 0.000000 BFGS: 51 10:39:00 -269.302092 0.000000 BFGS: 52 10:39:00 -269.302092 0.000000 BFGS: 53 10:39:01 -269.302092 0.000000 BFGS: 54 10:39:01 -269.302092 0.000000 BFGS: 55 10:39:01 -269.302092 0.000000 BFGS: 56 10:39:01 -269.302092 0.000000 BFGS: 57 10:39:01 -269.302092 0.000000 BFGS: 58 10:39:01 -269.302092 0.000000 BFGS: 59 10:39:01 -269.302092 0.000000 BFGS: 60 10:39:01 -269.302092 0.000000 BFGS: 61 10:39:01 -269.302092 0.000000 BFGS: 62 10:39:01 -269.302092 0.000000 BFGS: 63 10:39:01 -269.302092 0.000000 BFGS: 64 10:39:01 -269.302092 0.000000 BFGS: 65 10:39:01 -269.302092 0.000000 BFGS: 66 10:39:01 -269.302092 0.000000 BFGS: 67 10:39:01 -269.302092 0.000000 BFGS: 68 10:39:01 -269.302092 0.000000 BFGS: 69 10:39:01 -269.302092 0.000000 Minimization converged after 69 steps. Maximum force component: 9.936672521841201e-09 eV/Angstrom Maximum stress component: 9.302694342212317e-12 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[4.05048156e-18 2.96515830e-18 9.64270161e-01] [6.66666667e-01 3.33333333e-01 2.97603495e-01] [3.33333333e-01 6.66666667e-01 6.30936828e-01] [4.71574273e-17 3.45216328e-17 5.83317781e-01] [6.66666667e-01 3.33333333e-01 9.16651114e-01] [3.33333333e-01 6.66666667e-01 2.49984447e-01] [9.02681260e-17 6.60808545e-17 2.02365400e-01] [6.66666667e-01 3.33333333e-01 5.35698733e-01] [3.33333333e-01 6.66666667e-01 8.69032066e-01] [2.02231951e-17 1.48044063e-17 8.21413019e-01] [6.66666667e-01 3.33333333e-01 1.54746352e-01] [3.33333333e-01 6.66666667e-01 4.88079685e-01] [1.01051787e-16 7.39750425e-17 1.07127304e-01] [6.66666667e-01 3.33333333e-01 4.40460638e-01] [3.33333333e-01 6.66666667e-01 7.73793971e-01] [6.87166263e-17 5.03040618e-17 3.92841590e-01] [6.66666667e-01 3.33333333e-01 7.26174923e-01] [3.33333333e-01 6.66666667e-01 5.95082566e-02] [3.63734921e-17 2.66272443e-17 6.78555876e-01] [6.66666667e-01 3.33333333e-01 1.18892090e-02] [3.33333333e-01 6.66666667e-01 3.45222542e-01] [1.13174821e-16 8.28497188e-17 9.99984447e-01] [6.66666667e-01 3.33333333e-01 3.33317780e-01] [3.33333333e-01 6.66666667e-01 6.66651114e-01] [4.31143780e-17 3.15619152e-17 6.19032066e-01] [6.66666667e-01 3.33333333e-01 9.52365400e-01] [3.33333333e-01 6.66666667e-01 2.85698733e-01] [8.62243829e-17 6.31206291e-17 2.38079685e-01] [6.66666667e-01 3.33333333e-01 5.71413019e-01] [3.33333333e-01 6.66666667e-01 9.04746352e-01] [1.61703595e-17 1.18375247e-17 8.57127304e-01] [6.66666667e-01 3.33333333e-01 1.90460638e-01] [3.33333333e-01 6.66666667e-01 5.23793971e-01] [9.70120065e-17 7.10177177e-17 1.42841590e-01] [6.66666667e-01 3.33333333e-01 4.76174923e-01] [3.33333333e-01 6.66666667e-01 8.09508257e-01] [6.46728085e-17 4.73437817e-17 4.28555876e-01] [6.66666667e-01 3.33333333e-01 7.61889209e-01] [3.33333333e-01 6.66666667e-01 9.52225423e-02] [3.23322004e-17 2.36688134e-17 7.14270161e-01] [6.66666667e-01 3.33333333e-01 4.76034947e-02] [3.33333333e-01 6.66666667e-01 3.80936828e-01]] cellpar = Cell([[3.083000337706812, -4.099830133908554e-20, -8.41982172577404e-18], [-1.541500168853406, 2.6699566123301, 8.486726434991088e-18], [7.653955156122197e-17, 3.060553818819699e-16, 52.862443929092606]]) forces = [[-9.51134172e-28 -3.80457350e-27 -6.57092455e-10] [-9.50999058e-28 -3.80457350e-27 -6.57092455e-10] [-9.51134172e-28 -3.80457350e-27 -6.57092455e-10] [-1.17474062e-26 -4.69738431e-26 -8.11340787e-09] [-1.17474062e-26 -4.69738431e-26 -8.11340787e-09] [-1.17474062e-26 -4.69738431e-26 -8.11340787e-09] [-1.31622309e-26 -5.26300447e-26 -9.09039777e-09] [-1.31619902e-26 -5.26302788e-26 -9.09039777e-09] [-1.31622604e-26 -5.26300447e-26 -9.09039777e-09] [-4.18694582e-27 -1.67440133e-26 -2.89201611e-09] [-4.18708093e-27 -1.67440133e-26 -2.89201611e-09] [-4.18654048e-27 -1.67442473e-26 -2.89201611e-09] [ 8.12324624e-27 3.24814148e-26 5.61026943e-09] [ 8.12311113e-27 3.24815318e-26 5.61026943e-09] [ 8.12311113e-27 3.24815318e-26 5.61026943e-09] [ 1.42947094e-26 5.71596340e-26 9.87271627e-09] [ 1.42947094e-26 5.71596340e-26 9.87271627e-09] [ 1.42947094e-26 5.71596340e-26 9.87271627e-09] [ 9.87086036e-27 3.94638419e-26 6.81642846e-09] [ 9.87059013e-27 3.94640759e-26 6.81642846e-09] [ 9.87086036e-27 3.94638419e-26 6.81642846e-09] [ 1.59074010e-27 6.36082339e-27 1.09865302e-09] [ 1.59074010e-27 6.36082339e-27 1.09865302e-09] [ 1.59077388e-27 6.36082339e-27 1.09865302e-09] [-9.83883380e-27 -3.93434322e-26 -6.79542896e-09] [-9.83883380e-27 -3.93434322e-26 -6.79542896e-09] [-9.83869869e-27 -3.93434322e-26 -6.79542896e-09] [-1.43873117e-26 -5.75299187e-26 -9.93667252e-09] [-1.43873117e-26 -5.75299187e-26 -9.93667252e-09] [-1.43873117e-26 -5.75299187e-26 -9.93667252e-09] [-8.67421758e-27 -3.46852172e-26 -5.99089400e-09] [-8.67426825e-27 -3.46852172e-26 -5.99089400e-09] [-8.67421758e-27 -3.46852172e-26 -5.99089400e-09] [ 3.73466756e-27 1.49323385e-26 2.57918116e-09] [ 3.73439734e-27 1.49325725e-26 2.57918116e-09] [ 3.73453245e-27 1.49323385e-26 2.57918116e-09] [ 1.36049857e-26 5.44016657e-26 9.39635495e-09] [ 1.36049857e-26 5.44016657e-26 9.39635495e-09] [ 1.36049688e-26 5.44016657e-26 9.39635495e-09] [ 1.17313199e-26 4.69095195e-26 8.10229780e-09] [ 1.17313199e-26 4.69095195e-26 8.10229780e-09] [ 1.17311172e-26 4.69097536e-26 8.10229780e-09]] stress = [ 6.46397450e-13 6.46397450e-13 9.30269434e-12 -1.51784966e-27 2.62117099e-27 8.89440011e-29] energy per atom = -6.411954566869779 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0