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 14:29:16 -88.275472 0.2318 BFGS: 1 14:29:16 -88.277024 0.2141 BFGS: 2 14:29:16 -88.286479 0.0508 BFGS: 3 14:29:16 -88.286570 0.0508 BFGS: 4 14:29:16 -88.287516 0.0596 BFGS: 5 14:29:16 -88.288558 0.0970 BFGS: 6 14:29:16 -88.291620 0.1679 BFGS: 7 14:29:16 -88.294912 0.2127 BFGS: 8 14:29:16 -88.298590 0.2456 BFGS: 9 14:29:16 -88.302492 0.2734 BFGS: 10 14:29:16 -88.306519 0.2986 BFGS: 11 14:29:16 -88.310614 0.3222 BFGS: 12 14:29:16 -88.314753 0.3445 BFGS: 13 14:29:16 -88.318914 0.3655 BFGS: 14 14:29:16 -88.323072 0.3854 BFGS: 15 14:29:16 -88.327203 0.4041 BFGS: 16 14:29:16 -88.331276 0.4214 BFGS: 17 14:29:16 -88.335263 0.4374 BFGS: 18 14:29:16 -88.339137 0.4519 BFGS: 19 14:29:16 -88.342868 0.4646 BFGS: 20 14:29:16 -88.346431 0.4754 BFGS: 21 14:29:16 -88.349810 0.4838 BFGS: 22 14:29:16 -88.353003 0.4893 BFGS: 23 14:29:16 -88.356055 0.4911 BFGS: 24 14:29:16 -88.359056 0.4879 BFGS: 25 14:29:16 -88.362201 0.4777 BFGS: 26 14:29:16 -88.365851 0.4574 BFGS: 27 14:29:17 -88.370586 0.4236 BFGS: 28 14:29:17 -88.377422 0.3670 BFGS: 29 14:29:17 -88.388660 0.2309 BFGS: 30 14:29:17 -88.396893 0.0716 BFGS: 31 14:29:17 -88.399474 0.0121 BFGS: 32 14:29:17 -88.400062 0.0097 BFGS: 33 14:29:17 -88.400106 0.0019 BFGS: 34 14:29:17 -88.400107 0.0001 BFGS: 35 14:29:17 -88.400107 0.0000 BFGS: 36 14:29:17 -88.400107 0.0000 BFGS: 37 14:29:17 -88.400107 0.0000 BFGS: 38 14:29:17 -88.400107 0.0000 BFGS: 39 14:29:17 -88.400107 0.0000 Minimization converged after 39 steps. Maximum force component: 3.8150449702925586e-10 eV/Angstrom Maximum stress component: 6.72417577722486e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.96311916e-30 2.96373662e-30 2.50000000e-01] [5.40810663e-30 8.89120986e-30 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([[2.458782892499885, -2.3878140576504143e-18, -1.5540233858325104e-16], [-1.2293914462499425, 2.129368447295482, -3.757566450145889e-15], [-2.290093392456051e-15, -5.883116109993855e-14, 31.2028587445076]]) forces = [[ 1.53554651e-30 -9.79869054e-31 1.66781966e-45] [-1.45472827e-30 8.39887760e-31 -1.42080322e-45] [-1.05063709e-30 4.19943880e-31 -6.89969806e-46] [ 8.08182374e-31 -2.79962587e-31 -3.20504107e-32] [ 1.61549692e-26 4.14998982e-25 -2.20107221e-10] [ 1.61541206e-26 4.14999332e-25 -2.20107221e-10] [-1.61549692e-26 -4.14998982e-25 2.20107221e-10] [-1.61539186e-26 -4.14999682e-25 2.20107221e-10] [ 2.80008365e-26 7.19304086e-25 -3.81504497e-10] [ 2.80000283e-26 7.19304366e-25 -3.81504497e-10] [-2.79998667e-26 -7.19304646e-25 3.81504497e-10] [-2.79985332e-26 -7.19304716e-25 3.81504497e-10]] stress = [-6.72417578e-11 -6.72417578e-11 -1.32243273e-11 -2.02919524e-25 8.48506700e-26 2.67353696e-28] energy per atom = -7.366675563837465 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0