element(s): ['Si'] AFLOW prototype label: A_cI82_217_acgh Parameter names: ['a', 'x2', 'x3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.484', '0.60872638', '0.067937819', '0.29127613', '0.022996208', '0.36892608', '0.23626523'] model name: Sim_LAMMPS_MEAM_Wagner_2007_SiC__SM_264944083668_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.10872638 0.10872638 0.10872638] [0.06793782 0.06793782 0.29127613] [0.52299621 0.86892608 0.73626523]] spacegroup = 217 cell = [[12.484, 0, 0], [0, 12.484, 0], [0, 0, 12.484]] ========================================= Step Time Energy fmax BFGS: 0 18:17:19 -362.097523 0.6967 BFGS: 1 18:17:20 -362.297443 0.3168 BFGS: 2 18:17:21 -362.366152 0.3092 BFGS: 3 18:17:21 -362.437362 0.2973 BFGS: 4 18:17:21 -362.457784 0.2927 BFGS: 5 18:17:21 -362.482432 0.2854 BFGS: 6 18:17:21 -362.495345 0.2795 BFGS: 7 18:17:22 -362.508776 0.2709 BFGS: 8 18:17:22 -362.530174 0.2883 BFGS: 9 18:17:23 -362.558409 0.3549 BFGS: 10 18:17:23 -362.587405 0.3681 BFGS: 11 18:17:23 -362.616257 0.3478 BFGS: 12 18:17:24 -362.643393 0.3047 BFGS: 13 18:17:24 -362.667259 0.2454 BFGS: 14 18:17:24 -362.686603 0.1744 BFGS: 15 18:17:25 -362.700671 0.0949 BFGS: 16 18:17:25 -362.709481 0.0607 BFGS: 17 18:17:25 -362.714130 0.0570 BFGS: 18 18:17:25 -362.720086 0.1041 BFGS: 19 18:17:26 -362.733104 0.1683 BFGS: 20 18:17:26 -362.747843 0.1772 BFGS: 21 18:17:26 -362.757244 0.1058 BFGS: 22 18:17:26 -362.759819 0.0287 BFGS: 23 18:17:26 -362.760081 0.0034 BFGS: 24 18:17:26 -362.760101 0.0008 BFGS: 25 18:17:27 -362.760104 0.0002 BFGS: 26 18:17:27 -362.760104 0.0000 BFGS: 27 18:17:27 -362.760104 0.0000 BFGS: 28 18:17:27 -362.760104 0.0000 BFGS: 29 18:17:27 -362.760104 0.0000 BFGS: 30 18:17:27 -362.760104 0.0000 BFGS: 31 18:17:28 -362.760104 0.0000 Minimization converged after 31 steps. Maximum force component: 6.315440458787292e-09 eV/Angstrom Maximum stress component: 3.655357059233867e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0. 0. 0. ] [0.5 0.5 0.5 ] [0.10804445 0.10804445 0.10804445] [0.89195555 0.89195555 0.10804445] [0.89195555 0.10804445 0.89195555] [0.10804445 0.89195555 0.89195555] [0.60804445 0.60804445 0.60804445] [0.39195555 0.39195555 0.60804445] [0.39195555 0.60804445 0.39195555] [0.60804445 0.39195555 0.39195555] [0.06764424 0.06764424 0.28893682] [0.93235576 0.93235576 0.28893682] [0.93235576 0.06764424 0.71106318] [0.06764424 0.93235576 0.71106318] [0.28893682 0.06764424 0.06764424] [0.28893682 0.93235576 0.93235576] [0.71106318 0.93235576 0.06764424] [0.71106318 0.06764424 0.93235576] [0.06764424 0.28893682 0.06764424] [0.93235576 0.28893682 0.93235576] [0.06764424 0.71106318 0.93235576] [0.93235576 0.71106318 0.06764424] [0.56764424 0.56764424 0.78893682] [0.43235576 0.43235576 0.78893682] [0.43235576 0.56764424 0.21106318] [0.56764424 0.43235576 0.21106318] [0.78893682 0.56764424 0.56764424] [0.78893682 0.43235576 0.43235576] [0.21106318 0.43235576 0.56764424] [0.21106318 0.56764424 0.43235576] [0.56764424 0.78893682 0.56764424] [0.43235576 0.78893682 0.43235576] [0.56764424 0.21106318 0.43235576] [0.43235576 0.21106318 0.56764424] [0.52265643 0.86771979 0.73522218] [0.47734357 0.13228021 0.73522218] [0.47734357 0.86771979 0.26477782] [0.52265643 0.13228021 0.26477782] [0.73522218 0.52265643 0.86771979] [0.73522218 0.47734357 0.13228021] [0.26477782 0.47734357 0.86771979] [0.26477782 0.52265643 0.13228021] [0.86771979 0.73522218 0.52265643] [0.13228021 0.73522218 0.47734357] [0.86771979 0.26477782 0.47734357] [0.13228021 0.26477782 0.52265643] [0.86771979 0.52265643 0.73522218] [0.13228021 0.47734357 0.73522218] [0.86771979 0.47734357 0.26477782] [0.13228021 0.52265643 0.26477782] [0.52265643 0.73522218 0.86771979] [0.47734357 0.73522218 0.13228021] [0.47734357 0.26477782 0.86771979] [0.52265643 0.26477782 0.13228021] [0.73522218 0.86771979 0.52265643] [0.73522218 0.13228021 0.47734357] [0.26477782 0.86771979 0.47734357] [0.26477782 0.13228021 0.52265643] [0.02265643 0.36771979 0.23522218] [0.97734357 0.63228021 0.23522218] [0.97734357 0.36771979 0.76477782] [0.02265643 0.63228021 0.76477782] [0.23522218 0.02265643 0.36771979] [0.23522218 0.97734357 0.63228021] [0.76477782 0.97734357 0.36771979] [0.76477782 0.02265643 0.63228021] [0.36771979 0.23522218 0.02265643] [0.63228021 0.23522218 0.97734357] [0.36771979 0.76477782 0.97734357] [0.63228021 0.76477782 0.02265643] [0.36771979 0.02265643 0.23522218] [0.63228021 0.97734357 0.23522218] [0.36771979 0.97734357 0.76477782] [0.63228021 0.02265643 0.76477782] [0.02265643 0.23522218 0.36771979] [0.97734357 0.23522218 0.63228021] [0.97734357 0.76477782 0.36771979] [0.02265643 0.76477782 0.63228021] [0.23522218 0.36771979 0.02265643] [0.23522218 0.63228021 0.97734357] [0.76477782 0.36771979 0.97734357] [0.76477782 0.63228021 0.02265643]] cellpar = Cell([[12.589134634359855, 1.555579563562447e-32, 3.101472746529178e-32], [-6.045946469294784e-32, 12.589134634359855, 1.0274959331400546e-19], [-7.291742062255556e-33, 1.0274959331415044e-19, 12.589134634359855]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-4.13257409e-09 -4.13257409e-09 -4.13257409e-09] [ 4.13257409e-09 4.13257409e-09 -4.13257409e-09] [ 4.13257409e-09 -4.13257409e-09 4.13257409e-09] [-4.13257409e-09 4.13257409e-09 4.13257409e-09] [-4.13257409e-09 -4.13257409e-09 -4.13257409e-09] [ 4.13257409e-09 4.13257409e-09 -4.13257409e-09] [ 4.13257409e-09 -4.13257409e-09 4.13257409e-09] [-4.13257409e-09 4.13257409e-09 4.13257409e-09] [-6.31544046e-09 -6.31544046e-09 3.22335608e-09] [ 6.31544046e-09 6.31544046e-09 3.22335608e-09] [ 6.31544046e-09 -6.31544046e-09 -3.22335608e-09] [-6.31544046e-09 6.31544046e-09 -3.22335608e-09] [ 3.22335608e-09 -6.31544046e-09 -6.31544046e-09] [ 3.22335608e-09 6.31544046e-09 6.31544046e-09] [-3.22335608e-09 6.31544046e-09 -6.31544046e-09] [-3.22335608e-09 -6.31544046e-09 6.31544046e-09] [-6.31544046e-09 3.22335608e-09 -6.31544046e-09] [ 6.31544046e-09 3.22335608e-09 6.31544046e-09] [-6.31544046e-09 -3.22335608e-09 6.31544046e-09] [ 6.31544046e-09 -3.22335608e-09 -6.31544046e-09] [-6.31544046e-09 -6.31544046e-09 3.22335608e-09] [ 6.31544046e-09 6.31544046e-09 3.22335608e-09] [ 6.31544046e-09 -6.31544046e-09 -3.22335608e-09] [-6.31544046e-09 6.31544046e-09 -3.22335608e-09] [ 3.22335608e-09 -6.31544046e-09 -6.31544046e-09] [ 3.22335608e-09 6.31544046e-09 6.31544046e-09] [-3.22335608e-09 6.31544046e-09 -6.31544046e-09] [-3.22335608e-09 -6.31544046e-09 6.31544046e-09] [-6.31544046e-09 3.22335608e-09 -6.31544046e-09] [ 6.31544046e-09 3.22335608e-09 6.31544046e-09] [-6.31544046e-09 -3.22335608e-09 6.31544046e-09] [ 6.31544046e-09 -3.22335608e-09 -6.31544046e-09] [ 2.66231072e-10 -3.14360625e-10 -1.81384333e-09] [-2.66231072e-10 3.14360625e-10 -1.81384333e-09] [-2.66231072e-10 -3.14360625e-10 1.81384333e-09] [ 2.66231072e-10 3.14360625e-10 1.81384333e-09] [-1.81384333e-09 2.66231072e-10 -3.14360625e-10] [-1.81384333e-09 -2.66231072e-10 3.14360625e-10] [ 1.81384333e-09 -2.66231072e-10 -3.14360625e-10] [ 1.81384333e-09 2.66231072e-10 3.14360625e-10] [-3.14360625e-10 -1.81384333e-09 2.66231072e-10] [ 3.14360625e-10 -1.81384333e-09 -2.66231072e-10] [-3.14360625e-10 1.81384333e-09 -2.66231072e-10] [ 3.14360625e-10 1.81384333e-09 2.66231072e-10] [-3.14360625e-10 2.66231072e-10 -1.81384333e-09] [ 3.14360625e-10 -2.66231072e-10 -1.81384333e-09] [-3.14360625e-10 -2.66231072e-10 1.81384333e-09] [ 3.14360625e-10 2.66231072e-10 1.81384333e-09] [ 2.66231072e-10 -1.81384333e-09 -3.14360625e-10] [-2.66231072e-10 -1.81384333e-09 3.14360625e-10] [-2.66231072e-10 1.81384333e-09 -3.14360625e-10] [ 2.66231072e-10 1.81384333e-09 3.14360625e-10] [-1.81384333e-09 -3.14360625e-10 2.66231072e-10] [-1.81384333e-09 3.14360625e-10 -2.66231072e-10] [ 1.81384333e-09 -3.14360625e-10 -2.66231072e-10] [ 1.81384333e-09 3.14360625e-10 2.66231072e-10] [ 2.66231072e-10 -3.14360625e-10 -1.81384333e-09] [-2.66231072e-10 3.14360625e-10 -1.81384333e-09] [-2.66231072e-10 -3.14360625e-10 1.81384333e-09] [ 2.66231072e-10 3.14360625e-10 1.81384333e-09] [-1.81384333e-09 2.66231072e-10 -3.14360625e-10] [-1.81384333e-09 -2.66231072e-10 3.14360625e-10] [ 1.81384333e-09 -2.66231072e-10 -3.14360625e-10] [ 1.81384333e-09 2.66231072e-10 3.14360625e-10] [-3.14360625e-10 -1.81384333e-09 2.66231072e-10] [ 3.14360625e-10 -1.81384333e-09 -2.66231072e-10] [-3.14360625e-10 1.81384333e-09 -2.66231072e-10] [ 3.14360625e-10 1.81384333e-09 2.66231072e-10] [-3.14360625e-10 2.66231072e-10 -1.81384333e-09] [ 3.14360625e-10 -2.66231072e-10 -1.81384333e-09] [-3.14360625e-10 -2.66231072e-10 1.81384333e-09] [ 3.14360625e-10 2.66231072e-10 1.81384333e-09] [ 2.66231072e-10 -1.81384333e-09 -3.14360625e-10] [-2.66231072e-10 -1.81384333e-09 3.14360625e-10] [-2.66231072e-10 1.81384333e-09 -3.14360625e-10] [ 2.66231072e-10 1.81384333e-09 3.14360625e-10] [-1.81384333e-09 -3.14360625e-10 2.66231072e-10] [-1.81384333e-09 3.14360625e-10 -2.66231072e-10] [ 1.81384333e-09 -3.14360625e-10 -2.66231072e-10] [ 1.81384333e-09 3.14360625e-10 2.66231072e-10]] stress = [-3.65535706e-11 -3.65535706e-11 -3.65535706e-11 -6.54830407e-28 -3.88864867e-34 -5.23877517e-50] energy per atom = -4.42390370995541 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0