element(s): ['C'] AFLOW prototype label: A_cI16_229_f Parameter names: ['a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.8764', '0.16261302'] model name: EDIP_LAMMPS_Marks_2000_C__MO_374144505645_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0.16261302 0.16261302 0.16261302]] spacegroup = 229 cell = [[4.8764, 0, 0], [0, 4.8764, 0], [0, 0, 4.8764]] ========================================= Step Time Energy fmax BFGS: 0 16:42:23 -82.822126 4.954408 BFGS: 1 16:42:24 -83.459628 3.673601 BFGS: 2 16:42:24 -84.612361 3.421387 BFGS: 3 16:42:24 -85.177811 3.327070 BFGS: 4 16:42:24 -85.666428 3.168832 BFGS: 5 16:42:24 -86.117463 2.985502 BFGS: 6 16:42:24 -86.537781 2.792362 BFGS: 7 16:42:25 -86.928959 2.596936 BFGS: 8 16:42:25 -87.291632 2.403204 BFGS: 9 16:42:25 -87.626389 2.213331 BFGS: 10 16:42:25 -87.933925 2.028523 BFGS: 11 16:42:25 -88.215037 1.849472 BFGS: 12 16:42:26 -88.470598 1.676600 BFGS: 13 16:42:26 -88.701532 1.510193 BFGS: 14 16:42:26 -88.908808 1.350477 BFGS: 15 16:42:26 -89.093486 1.198349 BFGS: 16 16:42:26 -89.256803 1.054739 BFGS: 17 16:42:26 -89.399999 0.919766 BFGS: 18 16:42:26 -89.524333 0.793430 BFGS: 19 16:42:26 -89.631084 0.675663 BFGS: 20 16:42:26 -89.721543 0.566352 BFGS: 21 16:42:27 -89.797020 0.465340 BFGS: 22 16:42:27 -89.858859 0.372404 BFGS: 23 16:42:27 -89.908438 0.306659 BFGS: 24 16:42:27 -89.947180 0.312144 BFGS: 25 16:42:27 -89.976524 0.316717 BFGS: 26 16:42:27 -89.997870 0.314380 BFGS: 27 16:42:27 -90.012456 0.292447 BFGS: 28 16:42:27 -90.020978 0.227434 BFGS: 29 16:42:27 -90.026079 0.157666 BFGS: 30 16:42:27 -90.032792 0.025741 BFGS: 31 16:42:27 -90.033346 0.003700 BFGS: 32 16:42:27 -90.033362 0.000069 BFGS: 33 16:42:28 -90.033362 0.000001 BFGS: 34 16:42:28 -90.033362 0.000000 BFGS: 35 16:42:28 -90.033362 0.000000 Minimization converged after 35 steps. Maximum force component: 9.613764104420582e-12 eV/Angstrom Maximum stress component: 2.268155847337728e-12 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 = [[0.16310753 0.16310753 0.16310753] [0.83689247 0.83689247 0.16310753] [0.83689247 0.16310753 0.83689247] [0.16310753 0.83689247 0.83689247] [0.16310753 0.16310753 0.83689247] [0.83689247 0.83689247 0.83689247] [0.16310753 0.83689247 0.16310753] [0.83689247 0.16310753 0.16310753] [0.66310753 0.66310753 0.66310753] [0.33689247 0.33689247 0.66310753] [0.33689247 0.66310753 0.33689247] [0.66310753 0.33689247 0.33689247] [0.66310753 0.66310753 0.33689247] [0.33689247 0.33689247 0.33689247] [0.66310753 0.33689247 0.66310753] [0.33689247 0.66310753 0.66310753]] cellpar = Cell([[5.293902942215759, -1.0815101319567044e-32, 1.4247004215483082e-33], [-1.3169949098283892e-32, 5.293902942215759, -1.4066323284356657e-18], [-1.5932202087821974e-33, -1.4066323284356648e-18, 5.293902942215759]]) forces = [[-9.6137641e-12 -9.6137641e-12 -9.6137641e-12] [ 9.6137641e-12 9.6137641e-12 -9.6137641e-12] [ 9.6137641e-12 -9.6137641e-12 9.6137641e-12] [-9.6137641e-12 9.6137641e-12 9.6137641e-12] [-9.6137641e-12 -9.6137641e-12 9.6137641e-12] [ 9.6137641e-12 9.6137641e-12 9.6137641e-12] [-9.6137641e-12 9.6137641e-12 -9.6137641e-12] [ 9.6137641e-12 -9.6137641e-12 -9.6137641e-12] [-9.6137641e-12 -9.6137641e-12 -9.6137641e-12] [ 9.6137641e-12 9.6137641e-12 -9.6137641e-12] [ 9.6137641e-12 -9.6137641e-12 9.6137641e-12] [-9.6137641e-12 9.6137641e-12 9.6137641e-12] [-9.6137641e-12 -9.6137641e-12 9.6137641e-12] [ 9.6137641e-12 9.6137641e-12 9.6137641e-12] [-9.6137641e-12 9.6137641e-12 -9.6137641e-12] [ 9.6137641e-12 -9.6137641e-12 -9.6137641e-12]] stress = [-2.26815585e-12 -2.26815585e-12 -2.26815585e-12 -6.11828667e-30 5.86417938e-34 2.06258559e-51] energy per atom = -5.62708513387568 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0