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 17:21:18 -362.097523 0.696727 BFGS: 1 17:21:20 -362.297443 0.316799 BFGS: 2 17:21:20 -362.366152 0.309228 BFGS: 3 17:21:21 -362.437362 0.297277 BFGS: 4 17:21:22 -362.457784 0.292689 BFGS: 5 17:21:22 -362.482432 0.285379 BFGS: 6 17:21:23 -362.495345 0.279513 BFGS: 7 17:21:24 -362.508776 0.270898 BFGS: 8 17:21:25 -362.530174 0.288328 BFGS: 9 17:21:26 -362.558409 0.354925 BFGS: 10 17:21:28 -362.587405 0.368120 BFGS: 11 17:21:29 -362.616257 0.347839 BFGS: 12 17:21:31 -362.643393 0.304694 BFGS: 13 17:21:34 -362.667259 0.245361 BFGS: 14 17:21:35 -362.686603 0.174396 BFGS: 15 17:21:36 -362.700671 0.094939 BFGS: 16 17:21:38 -362.709481 0.060706 BFGS: 17 17:21:40 -362.714130 0.057036 BFGS: 18 17:21:42 -362.720086 0.104100 BFGS: 19 17:21:44 -362.733104 0.168301 BFGS: 20 17:21:47 -362.747843 0.177208 BFGS: 21 17:21:49 -362.757244 0.105844 BFGS: 22 17:21:52 -362.759819 0.028701 BFGS: 23 17:21:53 -362.760081 0.003397 BFGS: 24 17:21:53 -362.760101 0.000847 BFGS: 25 17:21:53 -362.760104 0.000240 BFGS: 26 17:21:54 -362.760104 0.000031 BFGS: 27 17:21:55 -362.760104 0.000005 BFGS: 28 17:21:55 -362.760104 0.000001 BFGS: 29 17:21:56 -362.760104 0.000000 BFGS: 30 17:21:56 -362.760104 0.000000 BFGS: 31 17:21:56 -362.760104 0.000000 Minimization converged after 31 steps. Maximum force component: 6.3154590769961185e-09 eV/Angstrom Maximum stress component: 3.655360102664346e-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, -1.81362348269563e-32, 1.864456376499033e-32], [-3.0248530150007316e-33, 12.589134634359855, 1.210118556885676e-18], [1.2665940157468198e-33, 1.210118556885913e-18, 12.589134634359855]]) forces = [[ 4.13794839e-31 4.13794839e-31 4.13794839e-31] [ 4.13794839e-31 4.13794839e-31 4.13794839e-31] [-4.13254518e-09 -4.13254518e-09 -4.13254518e-09] [ 4.13254518e-09 4.13254518e-09 -4.13254518e-09] [ 4.13254518e-09 -4.13254518e-09 4.13254518e-09] [-4.13254518e-09 4.13254518e-09 4.13254518e-09] [-4.13254518e-09 -4.13254518e-09 -4.13254518e-09] [ 4.13254518e-09 4.13254518e-09 -4.13254518e-09] [ 4.13254518e-09 -4.13254518e-09 4.13254518e-09] [-4.13254518e-09 4.13254518e-09 4.13254518e-09] [-6.31545908e-09 -6.31545908e-09 3.22333077e-09] [ 6.31545908e-09 6.31545908e-09 3.22333077e-09] [ 6.31545908e-09 -6.31545908e-09 -3.22333077e-09] [-6.31545908e-09 6.31545908e-09 -3.22333077e-09] [ 3.22333077e-09 -6.31545908e-09 -6.31545908e-09] [ 3.22333077e-09 6.31545908e-09 6.31545908e-09] [-3.22333077e-09 6.31545908e-09 -6.31545908e-09] [-3.22333077e-09 -6.31545908e-09 6.31545908e-09] [-6.31545908e-09 3.22333077e-09 -6.31545908e-09] [ 6.31545908e-09 3.22333077e-09 6.31545908e-09] [-6.31545908e-09 -3.22333077e-09 6.31545908e-09] [ 6.31545908e-09 -3.22333077e-09 -6.31545908e-09] [-6.31545908e-09 -6.31545908e-09 3.22333077e-09] [ 6.31545908e-09 6.31545908e-09 3.22333077e-09] [ 6.31545908e-09 -6.31545908e-09 -3.22333077e-09] [-6.31545908e-09 6.31545908e-09 -3.22333077e-09] [ 3.22333077e-09 -6.31545908e-09 -6.31545908e-09] [ 3.22333077e-09 6.31545908e-09 6.31545908e-09] [-3.22333077e-09 6.31545908e-09 -6.31545908e-09] [-3.22333077e-09 -6.31545908e-09 6.31545908e-09] [-6.31545908e-09 3.22333077e-09 -6.31545908e-09] [ 6.31545908e-09 3.22333077e-09 6.31545908e-09] [-6.31545908e-09 -3.22333077e-09 6.31545908e-09] [ 6.31545908e-09 -3.22333077e-09 -6.31545908e-09] [ 2.66227545e-10 -3.14337991e-10 -1.81383778e-09] [-2.66227545e-10 3.14337991e-10 -1.81383778e-09] [-2.66227545e-10 -3.14337991e-10 1.81383778e-09] [ 2.66227545e-10 3.14337991e-10 1.81383778e-09] [-1.81383778e-09 2.66227545e-10 -3.14337991e-10] [-1.81383778e-09 -2.66227545e-10 3.14337991e-10] [ 1.81383778e-09 -2.66227545e-10 -3.14337991e-10] [ 1.81383778e-09 2.66227545e-10 3.14337991e-10] [-3.14337991e-10 -1.81383778e-09 2.66227545e-10] [ 3.14337991e-10 -1.81383778e-09 -2.66227545e-10] [-3.14337991e-10 1.81383778e-09 -2.66227545e-10] [ 3.14337991e-10 1.81383778e-09 2.66227545e-10] [-3.14337991e-10 2.66227545e-10 -1.81383778e-09] [ 3.14337991e-10 -2.66227545e-10 -1.81383778e-09] [-3.14337991e-10 -2.66227545e-10 1.81383778e-09] [ 3.14337991e-10 2.66227545e-10 1.81383778e-09] [ 2.66227545e-10 -1.81383778e-09 -3.14337991e-10] [-2.66227545e-10 -1.81383778e-09 3.14337991e-10] [-2.66227545e-10 1.81383778e-09 -3.14337991e-10] [ 2.66227545e-10 1.81383778e-09 3.14337991e-10] [-1.81383778e-09 -3.14337991e-10 2.66227545e-10] [-1.81383778e-09 3.14337991e-10 -2.66227545e-10] [ 1.81383778e-09 -3.14337991e-10 -2.66227545e-10] [ 1.81383778e-09 3.14337991e-10 2.66227545e-10] [ 2.66227545e-10 -3.14337991e-10 -1.81383778e-09] [-2.66227545e-10 3.14337991e-10 -1.81383778e-09] [-2.66227545e-10 -3.14337991e-10 1.81383778e-09] [ 2.66227545e-10 3.14337991e-10 1.81383778e-09] [-1.81383778e-09 2.66227545e-10 -3.14337991e-10] [-1.81383778e-09 -2.66227545e-10 3.14337991e-10] [ 1.81383778e-09 -2.66227545e-10 -3.14337991e-10] [ 1.81383778e-09 2.66227545e-10 3.14337991e-10] [-3.14337991e-10 -1.81383778e-09 2.66227545e-10] [ 3.14337991e-10 -1.81383778e-09 -2.66227545e-10] [-3.14337991e-10 1.81383778e-09 -2.66227545e-10] [ 3.14337991e-10 1.81383778e-09 2.66227545e-10] [-3.14337991e-10 2.66227545e-10 -1.81383778e-09] [ 3.14337991e-10 -2.66227545e-10 -1.81383778e-09] [-3.14337991e-10 -2.66227545e-10 1.81383778e-09] [ 3.14337991e-10 2.66227545e-10 1.81383778e-09] [ 2.66227545e-10 -1.81383778e-09 -3.14337991e-10] [-2.66227545e-10 -1.81383778e-09 3.14337991e-10] [-2.66227545e-10 1.81383778e-09 -3.14337991e-10] [ 2.66227545e-10 1.81383778e-09 3.14337991e-10] [-1.81383778e-09 -3.14337991e-10 2.66227545e-10] [-1.81383778e-09 3.14337991e-10 -2.66227545e-10] [ 1.81383778e-09 -3.14337991e-10 -2.66227545e-10] [ 1.81383778e-09 3.14337991e-10 2.66227545e-10]] stress = [-3.65536010e-11 -3.65536010e-11 -3.65536010e-11 6.47161106e-28 1.03697298e-33 -1.15271185e-49] energy per atom = -4.423903709955405 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0