element(s): ['C', 'Si'] AFLOW prototype label: AB_hP32_186_3a5b_3a5b Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4', 'z5', 'z6', 'z7', 'z8', 'z9', 'z10', 'z11', 'z12', 'z13', 'z14', 'z15', 'z16'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['3.0942', '13.086549', '0.17181941', '0.29680615', '0.42188013', '0.12494433', '0.24997167', '0.3750065', '0.54697954', '0.10937979', '0.73447861', '0.35947992', '0.98431959', '0.49998096', '0.062505179', '0.68748233', '0.31248069', '0.93744522'] 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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.17181941] [0. 0. 0.29680615] [0. 0. 0.42188013] [0.33333333 0.66666667 0.04697954] [0.33333333 0.66666667 0.60937979] [0.33333333 0.66666667 0.23447861] [0.33333333 0.66666667 0.85947992] [0.33333333 0.66666667 0.48431959] [0. 0. 0.12494433] [0. 0. 0.24997167] [0. 0. 0.3750065 ] [0.33333333 0.66666667 0.99998096] [0.33333333 0.66666667 0.56250518] [0.33333333 0.66666667 0.18748233] [0.33333333 0.66666667 0.81248069] [0.33333333 0.66666667 0.43744522]] spacegroup = 186 cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 40.4924]] ========================================= Step Time Energy fmax BFGS: 0 12:47:28 -202.769629 0.229463 BFGS: 1 12:47:28 -202.774484 0.181446 BFGS: 2 12:47:28 -202.776484 0.170278 BFGS: 3 12:47:29 -202.780769 0.148711 BFGS: 4 12:47:29 -202.784817 0.182176 BFGS: 5 12:47:29 -202.791151 0.169944 BFGS: 6 12:47:30 -202.797131 0.121404 BFGS: 7 12:47:30 -202.801203 0.096047 BFGS: 8 12:47:31 -202.802523 0.045892 BFGS: 9 12:47:31 -202.802776 0.023088 BFGS: 10 12:47:31 -202.802834 0.013367 BFGS: 11 12:47:31 -202.802871 0.011749 BFGS: 12 12:47:32 -202.802896 0.009808 BFGS: 13 12:47:32 -202.802910 0.009150 BFGS: 14 12:47:33 -202.802916 0.008855 BFGS: 15 12:47:33 -202.802923 0.008588 BFGS: 16 12:47:33 -202.802935 0.008165 BFGS: 17 12:47:33 -202.802959 0.011935 BFGS: 18 12:47:33 -202.802993 0.012380 BFGS: 19 12:47:34 -202.803018 0.007630 BFGS: 20 12:47:34 -202.803026 0.002458 BFGS: 21 12:47:34 -202.803027 0.000797 BFGS: 22 12:47:34 -202.803027 0.000647 BFGS: 23 12:47:35 -202.803028 0.000747 BFGS: 24 12:47:36 -202.803028 0.000702 BFGS: 25 12:47:36 -202.803028 0.000704 BFGS: 26 12:47:36 -202.803028 0.000353 BFGS: 27 12:47:37 -202.803028 0.000078 BFGS: 28 12:47:37 -202.803028 0.000040 BFGS: 29 12:47:37 -202.803028 0.000023 BFGS: 30 12:47:37 -202.803028 0.000008 BFGS: 31 12:47:38 -202.803028 0.000005 BFGS: 32 12:47:38 -202.803028 0.000004 BFGS: 33 12:47:38 -202.803028 0.000003 BFGS: 34 12:47:38 -202.803028 0.000002 BFGS: 35 12:47:39 -202.803028 0.000000 BFGS: 36 12:47:39 -202.803028 0.000000 BFGS: 37 12:47:39 -202.803028 0.000000 BFGS: 38 12:47:40 -202.803028 0.000000 BFGS: 39 12:47:40 -202.803028 0.000000 Minimization converged after 39 steps. Maximum force component: 9.294455194893758e-09 eV/Angstrom Maximum stress component: 2.0387458009829642e-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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 1.59566234e-35 1.71872501e-01] [0.00000000e+00 0.00000000e+00 6.71872501e-01] [7.06372343e-36 2.65597111e-36 2.96872501e-01] [3.22733993e-36 9.71337873e-36 7.96872501e-01] [0.00000000e+00 9.44517865e-36 4.21872501e-01] [1.27833628e-35 0.00000000e+00 9.21872501e-01] [3.33333333e-01 6.66666667e-01 4.68725013e-02] [6.66666667e-01 3.33333333e-01 5.46872501e-01] [3.33333333e-01 6.66666667e-01 6.09372501e-01] [6.66666667e-01 3.33333333e-01 1.09372501e-01] [3.33333333e-01 6.66666667e-01 2.34372501e-01] [6.66666667e-01 3.33333333e-01 7.34372501e-01] [3.33333333e-01 6.66666667e-01 8.59372501e-01] [6.66666667e-01 3.33333333e-01 3.59372501e-01] [3.33333333e-01 6.66666667e-01 4.84372501e-01] [6.66666667e-01 3.33333333e-01 9.84372501e-01] [2.41515907e-36 9.36251310e-37 1.24997501e-01] [1.30220362e-36 0.00000000e+00 6.24997501e-01] [5.73055680e-37 0.00000000e+00 2.49997501e-01] [0.00000000e+00 1.95521208e-36 7.49997501e-01] [0.00000000e+00 0.00000000e+00 3.74997501e-01] [0.00000000e+00 0.00000000e+00 8.74997501e-01] [3.33333333e-01 6.66666667e-01 9.99997501e-01] [6.66666667e-01 3.33333333e-01 4.99997501e-01] [3.33333333e-01 6.66666667e-01 5.62497501e-01] [6.66666667e-01 3.33333333e-01 6.24975013e-02] [3.33333333e-01 6.66666667e-01 1.87497501e-01] [6.66666667e-01 3.33333333e-01 6.87497501e-01] [3.33333333e-01 6.66666667e-01 8.12497501e-01] [6.66666667e-01 3.33333333e-01 3.12497501e-01] [3.33333333e-01 6.66666667e-01 4.37497501e-01] [6.66666667e-01 3.33333333e-01 9.37497501e-01]] cellpar = Cell([[3.084677811901853, -1.8884546482035778e-18, -1.1730016883657584e-28], [-1.5423389059509265, 2.6714093475972005, -2.3460033735053384e-28], [-1.5327803120163556e-27, -4.424755636362024e-27, 40.29806218518054]]) forces = [[ 1.01390906e-30 4.40529532e-39 -4.01208291e-11] [-4.05563620e-31 7.02456803e-31 -4.01208291e-11] [ 2.02781705e-31 1.05368489e-30 2.77758382e-09] [ 4.05563516e-31 -3.04980661e-37 2.77758382e-09] [ 7.58251645e-38 2.18888396e-37 -1.99350629e-09] [ 2.02781887e-31 -3.51228180e-31 -1.99350629e-09] [ 2.19586575e-37 6.33891841e-37 -5.77311267e-09] [ 2.19586575e-37 6.33891841e-37 -5.77311267e-09] [ 8.11127224e-31 -5.69112893e-38 5.18314425e-10] [-4.05563642e-31 7.02456742e-31 5.18314425e-10] [ 2.02781998e-31 7.02457339e-31 -4.92118597e-09] [ 4.05563809e-31 7.02457339e-31 -4.92118597e-09] [-1.82503617e-30 1.40491396e-30 -3.32994089e-09] [ 2.02781824e-30 -7.02456433e-31 -3.32994089e-09] [-1.28538814e-37 -3.71059595e-37 3.37939174e-09] [-1.28538814e-37 -3.71059595e-37 3.37939174e-09] [-1.21669092e-30 7.02456639e-31 1.45827980e-09] [ 1.41947262e-30 -7.02456959e-31 1.45827980e-09] [ 1.21669066e-30 -5.94088070e-37 5.41060342e-09] [ 6.08345227e-31 -1.05368579e-30 5.41060342e-09] [-3.53524640e-37 -1.02053773e-36 9.29445519e-09] [ 4.05563268e-31 -1.02053773e-36 9.29445519e-09] [ 1.21669062e-30 -7.02457514e-31 6.51178389e-09] [-1.21669111e-30 7.02456084e-31 6.51178389e-09] [ 3.56164263e-38 1.02815767e-37 -9.36385307e-10] [ 3.56164263e-38 1.02815767e-37 -9.36385307e-10] [-2.02781772e-31 1.12090684e-37 -1.02085578e-09] [ 3.88293518e-38 1.12090684e-37 -1.02085578e-09] [ 1.21669106e-30 5.65169626e-37 -5.14723131e-09] [-2.02781615e-31 -1.05368463e-30 -5.14723131e-09] [ 1.01390929e-30 6.79454803e-37 -6.18807323e-09] [-4.05563386e-31 7.02457478e-31 -6.18807323e-09]] stress = [ 2.03874580e-11 2.03874580e-11 -1.75729650e-11 2.31271671e-34 -2.56533669e-35 -7.23614846e-27] energy per atom = -6.337594632028319 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0