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: EDIP_LAMMPS_LucasBertolusPizzagalli_2009_SiC__MO_634310164305_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 12:41:15 -202.769629 0.229463 BFGS: 1 12:41:15 -202.774484 0.181446 BFGS: 2 12:41:15 -202.776484 0.170278 BFGS: 3 12:41:15 -202.780769 0.148711 BFGS: 4 12:41:15 -202.784817 0.182176 BFGS: 5 12:41:15 -202.791151 0.169944 BFGS: 6 12:41:15 -202.797131 0.121404 BFGS: 7 12:41:15 -202.801203 0.096047 BFGS: 8 12:41:16 -202.802523 0.045892 BFGS: 9 12:41:16 -202.802776 0.023088 BFGS: 10 12:41:16 -202.802834 0.013367 BFGS: 11 12:41:16 -202.802871 0.011749 BFGS: 12 12:41:16 -202.802896 0.009808 BFGS: 13 12:41:16 -202.802910 0.009150 BFGS: 14 12:41:16 -202.802916 0.008855 BFGS: 15 12:41:16 -202.802923 0.008588 BFGS: 16 12:41:16 -202.802935 0.008165 BFGS: 17 12:41:16 -202.802959 0.011935 BFGS: 18 12:41:16 -202.802993 0.012380 BFGS: 19 12:41:16 -202.803018 0.007630 BFGS: 20 12:41:16 -202.803026 0.002458 BFGS: 21 12:41:16 -202.803027 0.000797 BFGS: 22 12:41:17 -202.803027 0.000647 BFGS: 23 12:41:17 -202.803028 0.000747 BFGS: 24 12:41:17 -202.803028 0.000702 BFGS: 25 12:41:17 -202.803028 0.000704 BFGS: 26 12:41:17 -202.803028 0.000353 BFGS: 27 12:41:17 -202.803028 0.000078 BFGS: 28 12:41:17 -202.803028 0.000040 BFGS: 29 12:41:17 -202.803028 0.000023 BFGS: 30 12:41:17 -202.803028 0.000008 BFGS: 31 12:41:17 -202.803028 0.000005 BFGS: 32 12:41:17 -202.803028 0.000004 BFGS: 33 12:41:17 -202.803028 0.000003 BFGS: 34 12:41:18 -202.803028 0.000002 BFGS: 35 12:41:18 -202.803028 0.000000 BFGS: 36 12:41:18 -202.803028 0.000000 BFGS: 37 12:41:18 -202.803028 0.000000 BFGS: 38 12:41:18 -202.803028 0.000000 BFGS: 39 12:41:18 -202.803028 0.000000 Minimization converged after 39 steps. Maximum force component: 9.294535434189902e-09 eV/Angstrom Maximum stress component: 2.0387715764801313e-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 = [[6.92648351e-36 1.13290655e-35 1.71872501e-01] [0.00000000e+00 1.94895527e-35 6.71872501e-01] [5.37678341e-35 0.00000000e+00 2.96872501e-01] [0.00000000e+00 0.00000000e+00 7.96872501e-01] [0.00000000e+00 0.00000000e+00 4.21872501e-01] [0.00000000e+00 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] [0.00000000e+00 0.00000000e+00 1.24997501e-01] [0.00000000e+00 1.46144230e-36 6.24997501e-01] [0.00000000e+00 8.61302833e-37 2.49997501e-01] [1.22190075e-36 0.00000000e+00 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, 1.5058039072125986e-18, -2.852588964171825e-26], [-1.5423389059509265, 2.6714093475972005, -5.705177928422372e-26], [-3.7275242308571727e-25, -1.0760435590500173e-24, 40.29806218518055]]) forces = [[-1.01390868e-30 3.51229474e-31 -4.02315808e-11] [ 1.21669124e-30 -3.51227325e-31 -4.02315808e-11] [ 1.01365213e-31 1.75540032e-31 2.77757719e-09] [ 3.04147024e-31 1.75540032e-31 2.77757719e-09] [ 1.84392803e-35 5.32296173e-35 -1.99346059e-09] [ 1.84392803e-35 5.32296173e-35 -1.99346059e-09] [ 2.23065332e-30 -1.05353105e-30 -5.77302599e-09] [-1.01385565e-30 3.51382551e-31 -5.77302599e-09] [-5.06959323e-31 1.75600357e-31 5.18409256e-10] [ 1.01386110e-31 -5.26856442e-31 5.18409256e-10] [ 8.11172763e-31 1.31402410e-34 -4.92104844e-09] [-4.05518103e-31 5.26974001e-31 -4.92104844e-09] [ 4.56289877e-31 -8.77181799e-32 -3.33007198e-09] [-5.06923725e-31 1.75703120e-31 -3.33007198e-09] [ 1.01359646e-31 -1.75704437e-31 3.37941756e-09] [-3.12592223e-35 -9.02376020e-35 3.37941756e-09] [ 5.06941038e-31 -1.75653139e-31 1.45828511e-09] [-7.09749827e-31 5.26803660e-31 1.45828511e-09] [-4.05613669e-31 -1.44474585e-34 5.41060423e-09] [ 1.90057900e-31 -1.53806899e-31 5.41060423e-09] [-2.02867784e-31 -2.48183770e-34 9.29453543e-09] [ 5.06094793e-32 -8.80552836e-32 9.29453543e-09] [-1.92648743e-30 5.26668727e-31 6.51155078e-09] [ 2.02775788e-30 -7.02630671e-31 6.51155078e-09] [ 1.01399568e-31 -1.75589193e-31 -9.36496747e-10] [ 8.66248680e-36 2.50064454e-35 -9.36496747e-10] [ 1.01400347e-31 -1.75586943e-31 -1.02076856e-09] [ 9.44199135e-36 2.72566812e-35 -1.02076856e-09] [ 2.02829421e-31 1.37438272e-34 -5.14709279e-09] [-1.01343295e-31 1.75751638e-31 -5.14709279e-09] [ 5.72399772e-35 1.65237581e-34 -6.18818288e-09] [ 5.72399772e-35 1.65237581e-34 -6.18818288e-09]] stress = [ 2.03877158e-11 2.03877158e-11 -1.75730759e-11 -1.80093091e-32 -6.23860766e-33 -6.95657919e-28] energy per atom = -6.33759463202832 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0