element(s): ['C'] AFLOW prototype label: A_oC8_67_m Parameter names: ['a', 'b/a', 'c/a', 'y1', 'z1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4679', '1.7318773', '3.3343328', '0.58332715', '0.24954517'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C'] representative atom coordinates = [[0. 0.41667285 0.24954517]] spacegroup = 67 cell = [[2.4679, 0, 0], [0, 4.2741, 0], [0, 0, 8.2288]] ========================================= Step Time Energy fmax BFGS: 0 09:42:23 -58.876148 0.236180 BFGS: 1 09:42:23 -58.877688 0.209554 BFGS: 2 09:42:23 -58.883590 0.072310 BFGS: 3 09:42:23 -58.883671 0.072344 BFGS: 4 09:42:23 -58.885154 0.073307 BFGS: 5 09:42:23 -58.887729 0.124672 BFGS: 6 09:42:23 -58.890418 0.163747 BFGS: 7 09:42:23 -58.893284 0.193426 BFGS: 8 09:42:23 -58.896276 0.218760 BFGS: 9 09:42:23 -58.899338 0.242276 BFGS: 10 09:42:23 -58.902427 0.265126 BFGS: 11 09:42:23 -58.905530 0.287568 BFGS: 12 09:42:23 -58.908641 0.309657 BFGS: 13 09:42:23 -58.911752 0.331411 BFGS: 14 09:42:23 -58.914856 0.352832 BFGS: 15 09:42:23 -58.917944 0.373903 BFGS: 16 09:42:23 -58.921010 0.394645 BFGS: 17 09:42:23 -58.924048 0.415120 BFGS: 18 09:42:23 -58.927044 0.435266 BFGS: 19 09:42:23 -58.929983 0.455035 BFGS: 20 09:42:23 -58.932846 0.474374 BFGS: 21 09:42:23 -58.935615 0.493205 BFGS: 22 09:42:23 -58.938266 0.511456 BFGS: 23 09:42:23 -58.940778 0.529037 BFGS: 24 09:42:23 -58.943133 0.545835 BFGS: 25 09:42:23 -58.945313 0.561695 BFGS: 26 09:42:23 -58.947306 0.576399 BFGS: 27 09:42:23 -58.949107 0.589633 BFGS: 28 09:42:24 -58.950733 0.600930 BFGS: 29 09:42:24 -58.952236 0.609600 BFGS: 30 09:42:24 -58.953728 0.614545 BFGS: 31 09:42:24 -58.955404 0.613989 BFGS: 32 09:42:24 -58.957576 0.605193 BFGS: 33 09:42:24 -58.960657 0.584406 BFGS: 34 09:42:24 -58.965221 0.545255 BFGS: 35 09:42:24 -58.972225 0.474024 BFGS: 36 09:42:24 -58.983868 0.322097 BFGS: 37 09:42:24 -58.995244 0.123242 BFGS: 38 09:42:24 -58.997751 0.083977 BFGS: 39 09:42:24 -58.998954 0.075223 BFGS: 40 09:42:24 -58.999396 0.061365 BFGS: 41 09:42:24 -58.999525 0.050022 BFGS: 42 09:42:24 -58.999778 0.023593 BFGS: 43 09:42:24 -58.999934 0.006180 BFGS: 44 09:42:24 -58.999992 0.003390 BFGS: 45 09:42:24 -58.999998 0.002305 BFGS: 46 09:42:24 -58.999999 0.002351 BFGS: 47 09:42:24 -59.000000 0.002490 BFGS: 48 09:42:24 -59.000005 0.004075 BFGS: 49 09:42:24 -59.000015 0.007037 BFGS: 50 09:42:24 -59.000031 0.008675 BFGS: 51 09:42:24 -59.000046 0.006464 BFGS: 52 09:42:24 -59.000052 0.002220 BFGS: 53 09:42:24 -59.000053 0.000248 BFGS: 54 09:42:24 -59.000053 0.000006 BFGS: 55 09:42:24 -59.000053 0.000002 BFGS: 56 09:42:24 -59.000053 0.000000 BFGS: 57 09:42:24 -59.000053 0.000000 Minimization converged after 57 steps. Maximum force component: 4.19153157234925e-09 eV/Angstrom Maximum stress component: 3.494019013263585e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.43386801e-34 4.16660481e-01 2.50000000e-01] [1.73072545e-34 8.33395186e-02 2.50000000e-01] [0.00000000e+00 9.16660481e-01 7.50000000e-01] [0.00000000e+00 5.83339519e-01 7.50000000e-01] [5.00000000e-01 9.16660481e-01 2.50000000e-01] [5.00000000e-01 5.83339519e-01 2.50000000e-01] [5.00000000e-01 4.16660481e-01 7.50000000e-01] [5.00000000e-01 8.33395186e-02 7.50000000e-01]] cellpar = Cell([[2.4585205496074707, -3.7016743421691944e-37, 0.0], [-2.926163223503372e-36, 4.257927099446784, 0.0], [0.0, 0.0, 6.681084434896394]]) forces = [[-1.09092979e-30 -4.19153157e-09 1.75168224e-10] [-2.42428843e-31 4.19153157e-09 1.75168224e-10] [-7.27286530e-31 -4.19153157e-09 -1.75168224e-10] [-2.88053441e-45 4.19153157e-09 -1.75168224e-10] [-7.27286530e-31 -4.19153157e-09 1.75168224e-10] [-3.63643265e-31 4.19153157e-09 1.75168224e-10] [-4.84857687e-31 -4.19153157e-09 -1.75168224e-10] [-2.42428843e-31 4.19153157e-09 -1.75168224e-10]] stress = [-3.49401901e-10 -2.51133818e-10 4.73923533e-11 0.00000000e+00 0.00000000e+00 -9.41972843e-33] energy per atom = -7.375006656339459 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Prototype label changed during relaxation: test template prototype is A_oC8_67_m, while relaxed is A_oF8_69_g. Skipping parameter set 0. No parameter sets in this group successfully added a property instance. Skipping this group.