element(s): ['C'] AFLOW prototype label: A_hP12_194_e2f Parameter names: ['a', 'c/a', 'z1', 'z2', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.5213', '4.9308293', '0.18686753', '0.52076763', '0.6450971'] model name: hNN_WenTadmor_2019Grx_C__MO_421038499185_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.18686753] [0.33333333 0.66666667 0.52076763] [0.33333333 0.66666667 0.6450971 ]] spacegroup = 194 cell = [[2.5213, 0, 0], [-1.26065, 2.1835098505617, 0], [0, 0, 12.4321]] ========================================= Step Time Energy fmax BFGS: 0 15:27:40 -90.353704 3.915346 BFGS: 1 15:27:40 -90.873905 3.235501 BFGS: 2 15:27:40 -91.285137 2.529142 BFGS: 3 15:27:40 -91.589321 1.833565 BFGS: 4 15:27:40 -91.792118 1.172699 BFGS: 5 15:27:40 -91.901955 0.560382 BFGS: 6 15:27:40 -91.930370 0.171682 BFGS: 7 15:27:40 -91.931352 0.201653 BFGS: 8 15:27:40 -91.934252 0.243865 BFGS: 9 15:27:40 -91.938249 0.238857 BFGS: 10 15:27:40 -91.943113 0.156320 BFGS: 11 15:27:40 -91.946383 0.146705 BFGS: 12 15:27:41 -91.948526 0.126456 BFGS: 13 15:27:41 -91.950240 0.085621 BFGS: 14 15:27:41 -91.951589 0.075491 BFGS: 15 15:27:41 -91.952364 0.049021 BFGS: 16 15:27:41 -91.952614 0.023613 BFGS: 17 15:27:41 -91.952664 0.009660 BFGS: 18 15:27:41 -91.952684 0.006811 BFGS: 19 15:27:41 -91.952691 0.003415 BFGS: 20 15:27:41 -91.952692 0.001354 BFGS: 21 15:27:41 -91.952692 0.000417 BFGS: 22 15:27:41 -91.952692 0.000129 BFGS: 23 15:27:41 -91.952692 0.000017 BFGS: 24 15:27:41 -91.952692 0.000002 BFGS: 25 15:27:41 -91.952692 0.000000 BFGS: 26 15:27:41 -91.952692 0.000000 Minimization converged after 26 steps. Maximum force component: 5.210238829789443e-09 eV/Angstrom Maximum stress component: 8.21678929348055e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 1.19178505e-34 1.88291305e-01] [7.34645346e-35 0.00000000e+00 6.88291305e-01] [8.11479636e-35 0.00000000e+00 8.11708695e-01] [0.00000000e+00 1.10023068e-34 3.11708695e-01] [3.33333333e-01 6.66666667e-01 5.22506054e-01] [6.66666667e-01 3.33333333e-01 2.25060541e-02] [6.66666667e-01 3.33333333e-01 4.77493946e-01] [3.33333333e-01 6.66666667e-01 9.77493946e-01] [3.33333333e-01 6.66666667e-01 6.44358624e-01] [6.66666667e-01 3.33333333e-01 1.44358624e-01] [6.66666667e-01 3.33333333e-01 3.55641376e-01] [3.33333333e-01 6.66666667e-01 8.55641376e-01]] cellpar = Cell([[2.598194190946342, -1.912282558437572e-18, 1.982374954662257e-34], [-1.299097095473171, 2.2501021733246884, 3.964587155485301e-34], [9.67028552546413e-34, 2.7799957194826983e-33, 12.552437321803813]]) forces = [[ 2.13501440e-31 2.21877205e-31 -5.64720395e-10] [-1.28100864e-31 -7.39590682e-32 -5.64720395e-10] [-3.52277376e-31 1.66407903e-31 5.64720395e-10] [-1.70801152e-31 -1.47918136e-31 5.64720395e-10] [-8.54005759e-32 2.21877205e-31 5.21023883e-09] [-1.28100864e-31 7.39590682e-32 5.21023883e-09] [-8.54005759e-32 7.39590682e-32 -5.21023883e-09] [-2.13501440e-31 -7.39590682e-32 -5.21023883e-09] [-3.41602304e-31 7.39590682e-32 2.25965728e-10] [ 4.27002879e-32 5.00447320e-44 2.25965728e-10] [ 4.27002879e-32 -1.47918136e-31 -2.25965728e-10] [ 2.13501440e-31 -1.47918136e-31 -2.25965728e-10]] stress = [ 8.21678929e-10 8.21678929e-10 5.54540780e-10 1.69761717e-31 3.60301084e-32 -2.39318190e-25] energy per atom = -6.368580492724902 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0