element(s): ['C'] AFLOW prototype label: A_hP16_194_e3f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5225', '6.564004', '0.046707512', '0.57788125', '0.67123739', '0.29740429'] model name: Sim_LAMMPS_GW_GaoWeber_2002_SiC__SM_606253546840_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.04670751] [0.33333333 0.66666667 0.07788125] [0.33333333 0.66666667 0.17123739] [0.33333333 0.66666667 0.79740429]] spacegroup = 194 cell = [[2.5225, 0, 0], [-1.26125, 2.1845490810462, 0], [0, 0, 16.5577]] ========================================= Step Time Energy fmax BFGS: 0 17:49:29 -87.641139 2.208637 BFGS: 1 17:49:29 -87.847927 2.123046 BFGS: 2 17:49:29 -88.153799 2.005997 BFGS: 3 17:49:29 -88.442652 1.900036 BFGS: 4 17:49:29 -88.716867 1.805957 BFGS: 5 17:49:29 -88.976918 1.709922 BFGS: 6 17:49:29 -89.222895 1.613672 BFGS: 7 17:49:29 -89.454878 1.518144 BFGS: 8 17:49:29 -89.673011 1.423846 BFGS: 9 17:49:29 -89.877488 1.331050 BFGS: 10 17:49:29 -90.068536 1.239895 BFGS: 11 17:49:29 -90.246400 1.150450 BFGS: 12 17:49:29 -90.411332 1.065051 BFGS: 13 17:49:29 -90.563587 0.981955 BFGS: 14 17:49:29 -90.703416 0.900459 BFGS: 15 17:49:29 -90.831070 0.820534 BFGS: 16 17:49:30 -90.946793 0.742152 BFGS: 17 17:49:30 -91.050828 0.665290 BFGS: 18 17:49:30 -91.143414 0.589921 BFGS: 19 17:49:30 -91.224783 0.516024 BFGS: 20 17:49:30 -91.295166 0.443575 BFGS: 21 17:49:30 -91.354790 0.372554 BFGS: 22 17:49:30 -91.403879 0.302940 BFGS: 23 17:49:30 -91.442655 0.234713 BFGS: 24 17:49:30 -91.471336 0.167858 BFGS: 25 17:49:30 -91.490143 0.102359 BFGS: 26 17:49:30 -91.499302 0.038218 BFGS: 27 17:49:30 -91.500357 0.018902 BFGS: 28 17:49:30 -91.500379 0.019423 BFGS: 29 17:49:30 -91.500488 0.019165 BFGS: 30 17:49:30 -91.500506 0.017309 BFGS: 31 17:49:30 -91.500527 0.014650 BFGS: 32 17:49:30 -91.500560 0.011236 BFGS: 33 17:49:30 -91.500634 0.010733 BFGS: 34 17:49:30 -91.500733 0.010501 BFGS: 35 17:49:30 -91.500807 0.006333 BFGS: 36 17:49:30 -91.500828 0.002975 BFGS: 37 17:49:30 -91.500830 0.001609 BFGS: 38 17:49:30 -91.500830 0.000887 BFGS: 39 17:49:30 -91.500830 0.000326 BFGS: 40 17:49:30 -91.500830 0.000040 BFGS: 41 17:49:30 -91.500830 0.000011 BFGS: 42 17:49:30 -91.500830 0.000004 BFGS: 43 17:49:30 -91.500830 0.000001 BFGS: 44 17:49:30 -91.500830 0.000000 BFGS: 45 17:49:30 -91.500830 0.000000 BFGS: 46 17:49:30 -91.500830 0.000000 BFGS: 47 17:49:30 -91.500830 0.000000 BFGS: 48 17:49:30 -91.500830 0.000000 Minimization converged after 48 steps. Maximum force component: 7.2129012762545155e-09 eV/Angstrom Maximum stress component: 2.6296823074001573e-10 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'] basis = [[0.00000000e+00 1.17079103e-34 4.68750000e-02] [2.77948541e-34 0.00000000e+00 5.46875000e-01] [4.36651376e-34 0.00000000e+00 9.53125000e-01] [0.00000000e+00 8.14463326e-35 4.53125000e-01] [3.33333333e-01 6.66666667e-01 7.81250000e-02] [6.66666667e-01 3.33333333e-01 5.78125000e-01] [6.66666667e-01 3.33333333e-01 9.21875000e-01] [3.33333333e-01 6.66666667e-01 4.21875000e-01] [3.33333333e-01 6.66666667e-01 1.71875000e-01] [6.66666667e-01 3.33333333e-01 6.71875000e-01] [6.66666667e-01 3.33333333e-01 8.28125000e-01] [3.33333333e-01 6.66666667e-01 3.28125000e-01] [3.33333333e-01 6.66666667e-01 7.96875000e-01] [6.66666667e-01 3.33333333e-01 2.96875000e-01] [6.66666667e-01 3.33333333e-01 2.03125000e-01] [3.33333333e-01 6.66666667e-01 7.03125000e-01]] cellpar = Cell([[2.7304757296076256, 4.515964839250362e-18, 1.2031106821430563e-19], [-1.3652378648038128, 2.3646613462570536, 2.4062213642864353e-19], [7.880952056948382e-19, 2.2750348957748387e-18, 17.83539278061974]]) forces = [[ 2.46129035e-29 7.06368015e-29 5.54983837e-10] [ 2.43548764e-29 7.07339572e-29 5.54983837e-10] [-2.46129035e-29 -7.07145260e-29 -5.54983837e-10] [-2.43380485e-29 -7.07631039e-29 -5.54983837e-10] [ 2.53873074e-28 7.32868438e-28 5.74540482e-09] [ 2.53940385e-28 7.32829576e-28 5.74540482e-09] [-2.53783325e-28 -7.33023887e-28 -5.74540482e-09] [-2.53922155e-28 -7.32841720e-28 -5.74540482e-09] [-3.18874623e-28 -9.19941766e-28 -7.21290128e-09] [-3.18515628e-28 -9.20213802e-28 -7.21290128e-09] [ 3.18807311e-28 9.20019491e-28 7.21290128e-09] [ 3.18605377e-28 9.20136077e-28 7.21290128e-09] [-1.58777785e-28 -4.57846775e-28 -3.58987462e-09] [-1.58626334e-28 -4.57914784e-28 -3.58987462e-09] [ 1.58693646e-28 4.57875922e-28 3.58987462e-09] [ 1.58401963e-28 4.57992508e-28 3.58987462e-09]] stress = [-9.95585224e-11 -9.95585224e-11 2.62968231e-10 -7.75896181e-26 -2.68778308e-26 -4.65317515e-26] energy per atom = -5.718801885242269 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0