element(s): ['C'] AFLOW prototype label: A_hP12_194_bc2f Parameter names: ['a', 'c/a', 'z3', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['2.4678', '13.950077', '0.86916696', '0.13083843'] model name: Sim_LAMMPS_LCBOP_LosFasolino_2003_C__SM_469631949122_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C'] representative atom coordinates = [[0. 0. 0.25 ] [0.33333333 0.66666667 0.25 ] [0.33333333 0.66666667 0.86916696] [0.33333333 0.66666667 0.13083843]] spacegroup = 194 cell = [[2.4678, 0, 0], [-1.2339, 2.1371774914592, 0], [0, 0, 34.426]] ========================================= Step Time Energy fmax BFGS: 0 17:44:14 -88.275472 0.231759 BFGS: 1 17:44:14 -88.277024 0.214111 BFGS: 2 17:44:14 -88.286479 0.050817 BFGS: 3 17:44:14 -88.286570 0.050830 BFGS: 4 17:44:14 -88.287516 0.059573 BFGS: 5 17:44:15 -88.288558 0.097040 BFGS: 6 17:44:15 -88.291620 0.167948 BFGS: 7 17:44:15 -88.294912 0.212697 BFGS: 8 17:44:15 -88.298590 0.245570 BFGS: 9 17:44:15 -88.302492 0.273353 BFGS: 10 17:44:15 -88.306519 0.298562 BFGS: 11 17:44:15 -88.310614 0.322163 BFGS: 12 17:44:15 -88.314753 0.344452 BFGS: 13 17:44:16 -88.318914 0.365528 BFGS: 14 17:44:16 -88.323072 0.385412 BFGS: 15 17:44:16 -88.327203 0.404075 BFGS: 16 17:44:16 -88.331276 0.421449 BFGS: 17 17:44:16 -88.335263 0.437434 BFGS: 18 17:44:16 -88.339137 0.451895 BFGS: 19 17:44:16 -88.342868 0.464642 BFGS: 20 17:44:16 -88.346431 0.475409 BFGS: 21 17:44:16 -88.349810 0.483819 BFGS: 22 17:44:16 -88.353003 0.489318 BFGS: 23 17:44:16 -88.356055 0.491063 BFGS: 24 17:44:16 -88.359056 0.487880 BFGS: 25 17:44:17 -88.362201 0.477740 BFGS: 26 17:44:17 -88.365851 0.457381 BFGS: 27 17:44:17 -88.370586 0.423642 BFGS: 28 17:44:17 -88.377422 0.366961 BFGS: 29 17:44:17 -88.388660 0.230936 BFGS: 30 17:44:17 -88.396893 0.071609 BFGS: 31 17:44:17 -88.399474 0.012097 BFGS: 32 17:44:17 -88.400062 0.009716 BFGS: 33 17:44:17 -88.400106 0.001906 BFGS: 34 17:44:17 -88.400107 0.000131 BFGS: 35 17:44:17 -88.400107 0.000013 BFGS: 36 17:44:17 -88.400107 0.000003 BFGS: 37 17:44:17 -88.400107 0.000000 BFGS: 38 17:44:17 -88.400107 0.000000 BFGS: 39 17:44:17 -88.400107 0.000000 Minimization converged after 39 steps. Maximum force component: 3.8149811236404423e-10 eV/Angstrom Maximum stress component: 6.72422337673375e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[0.00000000e+00 0.00000000e+00 2.50000000e-01] [6.41667800e-31 0.00000000e+00 7.50000000e-01] [3.33333333e-01 6.66666667e-01 2.50000000e-01] [6.66666667e-01 3.33333333e-01 7.50000000e-01] [3.33333333e-01 6.66666667e-01 8.57234559e-01] [6.66666667e-01 3.33333333e-01 3.57234559e-01] [6.66666667e-01 3.33333333e-01 1.42765441e-01] [3.33333333e-01 6.66666667e-01 6.42765441e-01] [3.33333333e-01 6.66666667e-01 1.42759833e-01] [6.66666667e-01 3.33333333e-01 6.42759833e-01] [6.66666667e-01 3.33333333e-01 8.57240167e-01] [3.33333333e-01 6.66666667e-01 3.57240167e-01]] cellpar = Cell([[2.458782892499884, -3.5048333541123365e-18, 6.79637522989463e-16], [-1.229391446249942, 2.1293684472954815, 2.7426453282416915e-15], [8.720552334394943e-15, 4.724348167104756e-14, 31.202858744507814]]) forces = [[ 1.45472827e-30 -8.39887760e-31 -1.04163835e-31] [-1.93963770e-30 1.11985035e-30 1.08495080e-45] [-1.45472827e-30 8.39887760e-31 -5.00787667e-32] [ 1.93963770e-30 -1.11985035e-30 -1.08495080e-45] [-6.15138820e-26 -3.33248907e-25 -2.20100320e-10] [-6.15119424e-26 -3.33248907e-25 -2.20100320e-10] [ 6.15133163e-26 3.33247647e-25 2.20100320e-10] [ 6.15145286e-26 3.33248907e-25 2.20100320e-10] [-1.06623725e-25 -5.77615238e-25 -3.81498112e-10] [-1.06618957e-25 -5.77617897e-25 -3.81498112e-10] [ 1.06623725e-25 5.77615238e-25 3.81498112e-10] [ 1.06618997e-25 5.77617827e-25 3.81498112e-10]] stress = [-6.72422338e-11 -6.72422338e-11 -1.32243712e-11 3.44904092e-25 -3.65445871e-25 -3.07890879e-26] energy per atom = -7.3666755638374655 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0