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 17:42:23 -78.778276 7.5894 BFGS: 1 17:42:23 -83.263841 3.9676 BFGS: 2 17:42:23 -85.704591 2.2068 BFGS: 3 17:42:23 -87.066292 1.9089 BFGS: 4 17:42:24 -87.458088 2.4703 BFGS: 5 17:42:24 -87.781851 2.4475 BFGS: 6 17:42:24 -88.116579 2.4016 BFGS: 7 17:42:24 -88.444866 2.3570 BFGS: 8 17:42:24 -88.768661 2.3097 BFGS: 9 17:42:24 -89.087124 2.2603 BFGS: 10 17:42:24 -89.399942 2.2086 BFGS: 11 17:42:24 -89.706687 2.1548 BFGS: 12 17:42:24 -90.006932 2.0988 BFGS: 13 17:42:24 -90.300266 2.0407 BFGS: 14 17:42:24 -90.586283 1.9806 BFGS: 15 17:42:24 -90.864590 1.9186 BFGS: 16 17:42:24 -91.134822 1.8547 BFGS: 17 17:42:24 -91.396599 1.7892 BFGS: 18 17:42:24 -91.649623 1.7219 BFGS: 19 17:42:24 -91.893481 1.6532 BFGS: 20 17:42:24 -92.128087 1.5827 BFGS: 21 17:42:24 -92.352656 1.5113 BFGS: 22 17:42:24 -92.567774 1.4377 BFGS: 23 17:42:24 -92.771783 1.3641 BFGS: 24 17:42:24 -92.966600 1.2871 BFGS: 25 17:42:24 -93.148442 1.2124 BFGS: 26 17:42:24 -93.323035 1.1303 BFGS: 27 17:42:24 -93.480079 1.0573 BFGS: 28 17:42:24 -93.634394 0.9687 BFGS: 29 17:42:24 -93.768476 0.8938 BFGS: 30 17:42:24 -93.896529 0.8075 BFGS: 31 17:42:24 -94.009168 0.7259 BFGS: 32 17:42:24 -94.111182 0.6402 BFGS: 33 17:42:24 -94.199785 0.5550 BFGS: 34 17:42:24 -94.276188 0.4678 BFGS: 35 17:42:25 -94.339390 0.3801 BFGS: 36 17:42:25 -94.389668 0.2911 BFGS: 37 17:42:25 -94.426530 0.2013 BFGS: 38 17:42:25 -94.449979 0.1104 BFGS: 39 17:42:25 -94.459689 0.0187 BFGS: 40 17:42:25 -94.459978 0.0058 BFGS: 41 17:42:25 -94.459978 0.0041 BFGS: 42 17:42:25 -94.459979 0.0000 BFGS: 43 17:42:25 -94.459979 0.0000 BFGS: 44 17:42:25 -94.459979 0.0000 Minimization converged after 44 steps. Maximum force component: 1.044471222474084e-13 eV/Angstrom Maximum stress component: 1.0762657658683502e-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([[5.4446130706643885, -1.1886354325303096e-32, 6.514150048050272e-33], [-1.9500587273729697e-32, 5.4446130706643885, 6.485053016542395e-18], [-6.655431637829513e-33, 6.4850530165424e-18, 5.4446130706643885]]) forces = [[ 1.04447122e-13 1.04447122e-13 1.04447122e-13] [-1.04447122e-13 -1.04447122e-13 1.04447122e-13] [-1.04447122e-13 1.04447122e-13 -1.04447122e-13] [ 1.04447122e-13 -1.04447122e-13 -1.04447122e-13] [ 1.04447122e-13 1.04447122e-13 -1.04447122e-13] [-1.04447122e-13 -1.04447122e-13 -1.04447122e-13] [ 1.04447122e-13 -1.04447122e-13 1.04447122e-13] [-1.04447122e-13 1.04447122e-13 1.04447122e-13] [ 1.04447122e-13 1.04447122e-13 1.04447122e-13] [-1.04447122e-13 -1.04447122e-13 1.04447122e-13] [-1.04447122e-13 1.04447122e-13 -1.04447122e-13] [ 1.04447122e-13 -1.04447122e-13 -1.04447122e-13] [ 1.04447122e-13 1.04447122e-13 -1.04447122e-13] [-1.04447122e-13 -1.04447122e-13 -1.04447122e-13] [ 1.04447122e-13 -1.04447122e-13 1.04447122e-13] [-1.04447122e-13 1.04447122e-13 1.04447122e-13]] stress = [-1.07626577e-13 -1.07626577e-13 -1.07626577e-13 3.63450229e-28 -2.90666560e-28 -2.39537305e-46] energy per atom = -5.90374869642528 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0