element(s): ['Fe'] AFLOW prototype label: A_cF4_225_a Parameter names: ['a'] model type (only 'standard' supported at this time): standard number of parameter sets: 3 Parameter values for parameter set 0: ['3.7691'] Parameter values for parameter set 1: ['3.449'] Parameter values for parameter set 2: ['3.6011'] model name: Sim_LAMMPS_TersoffZBL_HenrikssonBjorkasNordlund_2013_FeC__SM_473463498269_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.7691, 0, 0], [0, 3.7691, 0], [0, 0, 3.7691]] ========================================= Step Time Energy fmax BFGS: 0 15:20:38 -16.385795 1.059967 BFGS: 1 15:20:38 -16.431609 0.956259 BFGS: 2 15:20:38 -16.547340 0.577153 BFGS: 3 15:20:38 -16.601679 0.136508 BFGS: 4 15:20:38 -16.604560 0.013633 BFGS: 5 15:20:38 -16.604588 0.000279 BFGS: 6 15:20:38 -16.604588 0.000001 BFGS: 7 15:20:38 -16.604588 0.000000 Minimization converged after 7 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.8090746665273913e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 5.00000000e-01 5.00000000e-01] [5.00000000e-01 1.05608315e-34 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6473073952984283, 4.1319807156337215e-34, 2.276587701063746e-32], [4.649189054423471e-33, 3.6473073952984283, 4.948401076417224e-18], [1.997294834085132e-32, 4.948401076417206e-18, 3.6473073952984283]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.80907467e-12 -1.80907467e-12 -1.80907467e-12 -1.71229146e-29 1.73730871e-34 4.65308535e-51] energy per atom = -4.151147114165318 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.449, 0, 0], [0, 3.449, 0], [0, 0, 3.449]] ========================================= Step Time Energy fmax BFGS: 0 15:20:39 -15.798371 2.582708 BFGS: 1 15:20:39 -16.055093 2.063637 BFGS: 2 15:20:39 -16.316176 1.430362 BFGS: 3 15:20:39 -16.487875 0.870597 BFGS: 4 15:20:39 -16.580668 0.377127 BFGS: 5 15:20:39 -16.604292 0.040609 BFGS: 6 15:20:39 -16.604588 0.002229 BFGS: 7 15:20:39 -16.604588 0.000014 BFGS: 8 15:20:39 -16.604588 0.000000 Minimization converged after 8 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 4.4411949993776015e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0. 0. 0. ] [0. 0.5 0.5] [0.5 0. 0.5] [0.5 0.5 0. ]] cellpar = Cell([[3.647307394769251, -6.278913737917876e-33, -1.8706500090754592e-33], [3.3788690529035065e-33, 3.647307394769251, -1.545856393082461e-17], [-1.3416009676975947e-32, -1.5458563930824613e-17, 3.647307394769251]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-4.44119500e-10 -4.44119500e-10 -4.44119500e-10 -2.12067124e-27 -3.86068603e-35 -3.21036942e-51] energy per atom = -4.151147114165319 =============================================== ==== Building ASE atoms object with: ==== representative atom symbols = ['Fe'] representative atom coordinates = [[0 0 0]] spacegroup = 225 cell = [[3.6011, 0, 0], [0, 3.6011, 0], [0, 0, 3.6011]] ========================================= Step Time Energy fmax BFGS: 0 15:20:41 -16.567250 0.496532 BFGS: 1 15:20:41 -16.577039 0.423731 BFGS: 2 15:20:41 -16.604471 0.026662 BFGS: 3 15:20:41 -16.604588 0.001571 BFGS: 4 15:20:41 -16.604588 0.000006 BFGS: 5 15:20:41 -16.604588 0.000000 Minimization converged after 5 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 1.2769049835663452e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Fe', 'Fe', 'Fe', 'Fe'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [2.93121958e-51 5.00000000e-01 5.00000000e-01] [5.00000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00]] cellpar = Cell([[3.6473073951478248, -6.689951765587292e-35, 9.435680068684036e-36], [-7.044365540923783e-35, 3.6473073951478248, 4.592537155751031e-24], [-8.056671660804457e-36, 4.5925371557526666e-24, 3.6473073951478248]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [-1.27690498e-10 -1.27690498e-10 -1.27690498e-10 -7.51020138e-29 6.12090138e-62 3.95447459e-61] energy per atom = -4.151147114165322 =============================================== Parameter sets [0, 1, 2] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0