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: Sim_LAMMPS_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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 15:42:31 -78.778276 7.589384 BFGS: 1 15:42:31 -83.263841 3.967558 BFGS: 2 15:42:31 -85.704591 2.206807 BFGS: 3 15:42:31 -87.066292 1.908893 BFGS: 4 15:42:31 -87.458088 2.470343 BFGS: 5 15:42:32 -87.781851 2.447484 BFGS: 6 15:42:32 -88.116579 2.401603 BFGS: 7 15:42:32 -88.444866 2.356996 BFGS: 8 15:42:32 -88.768661 2.309671 BFGS: 9 15:42:32 -89.087124 2.260268 BFGS: 10 15:42:32 -89.399942 2.208623 BFGS: 11 15:42:32 -89.706687 2.154769 BFGS: 12 15:42:32 -90.006932 2.098762 BFGS: 13 15:42:32 -90.300266 2.040663 BFGS: 14 15:42:32 -90.586283 1.980567 BFGS: 15 15:42:32 -90.864590 1.918552 BFGS: 16 15:42:32 -91.134822 1.854717 BFGS: 17 15:42:32 -91.396599 1.789164 BFGS: 18 15:42:32 -91.649623 1.721898 BFGS: 19 15:42:32 -91.893481 1.653234 BFGS: 20 15:42:32 -92.128087 1.582703 BFGS: 21 15:42:32 -92.352656 1.511339 BFGS: 22 15:42:32 -92.567774 1.437705 BFGS: 23 15:42:32 -92.771783 1.364086 BFGS: 24 15:42:32 -92.966600 1.287056 BFGS: 25 15:42:33 -93.148442 1.212399 BFGS: 26 15:42:33 -93.323035 1.130272 BFGS: 27 15:42:33 -93.480079 1.057322 BFGS: 28 15:42:33 -93.634394 0.968662 BFGS: 29 15:42:33 -93.768476 0.893764 BFGS: 30 15:42:33 -93.896529 0.807516 BFGS: 31 15:42:33 -94.009168 0.725886 BFGS: 32 15:42:33 -94.111182 0.640153 BFGS: 33 15:42:33 -94.199785 0.554962 BFGS: 34 15:42:33 -94.276188 0.467801 BFGS: 35 15:42:33 -94.339390 0.380137 BFGS: 36 15:42:33 -94.389668 0.291104 BFGS: 37 15:42:33 -94.426530 0.201334 BFGS: 38 15:42:33 -94.449979 0.110400 BFGS: 39 15:42:33 -94.459689 0.018683 BFGS: 40 15:42:33 -94.459978 0.005824 BFGS: 41 15:42:33 -94.459978 0.004125 BFGS: 42 15:42:33 -94.459979 0.000002 BFGS: 43 15:42:33 -94.459979 0.000000 BFGS: 44 15:42:33 -94.459979 0.000000 Minimization converged after 44 steps. Maximum force component: 1.559181025031128e-13 eV/Angstrom Maximum stress component: 1.0980714373754142e-13 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 = [[0.18850749 0.18850749 0.18850749] [0.81149251 0.81149251 0.18850749] [0.81149251 0.18850749 0.81149251] [0.18850749 0.81149251 0.81149251] [0.18850749 0.18850749 0.81149251] [0.81149251 0.81149251 0.81149251] [0.18850749 0.81149251 0.18850749] [0.81149251 0.18850749 0.18850749] [0.68850749 0.68850749 0.68850749] [0.31149251 0.31149251 0.68850749] [0.31149251 0.68850749 0.31149251] [0.68850749 0.31149251 0.31149251] [0.68850749 0.68850749 0.31149251] [0.31149251 0.31149251 0.31149251] [0.68850749 0.31149251 0.68850749] [0.31149251 0.68850749 0.68850749]] cellpar = Cell([[5.4446130706645, 1.0779222659586867e-32, 4.0813727601464875e-33], [1.6349986715082948e-32, 5.4446130706645, 1.2562381604807587e-18], [-4.1013465659341225e-33, 1.2562381604807774e-18, 5.4446130706645]]) forces = [[ 1.55918103e-13 1.55918103e-13 1.55918103e-13] [-1.55918103e-13 -1.55918103e-13 1.55918103e-13] [-1.55918103e-13 1.55918103e-13 -1.55918103e-13] [ 1.55918103e-13 -1.55918103e-13 -1.55918103e-13] [ 1.55918103e-13 1.55918103e-13 -1.55918103e-13] [-1.55918103e-13 -1.55918103e-13 -1.55918103e-13] [ 1.55918103e-13 -1.55918103e-13 1.55918103e-13] [-1.55918103e-13 1.55918103e-13 1.55918103e-13] [ 1.55918103e-13 1.55918103e-13 1.55918103e-13] [-1.55918103e-13 -1.55918103e-13 1.55918103e-13] [-1.55918103e-13 1.55918103e-13 -1.55918103e-13] [ 1.55918103e-13 -1.55918103e-13 -1.55918103e-13] [ 1.55918103e-13 1.55918103e-13 -1.55918103e-13] [-1.55918103e-13 -1.55918103e-13 -1.55918103e-13] [ 1.55918103e-13 -1.55918103e-13 1.55918103e-13] [-1.55918103e-13 1.55918103e-13 1.55918103e-13]] stress = [-1.09807144e-13 -1.09807144e-13 -1.09807144e-13 4.22685886e-32 2.91922963e-62 -2.58374865e-62] energy per atom = -5.903748696425095 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0