element(s): ['C'] AFLOW prototype label: A_oC8_65_gh Parameter names: ['a', 'b/a', 'c/a', 'x1', 'x2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.8193', '0.34531224', '0.32109012', '0.5860263', '0.68934767'] model name: DUNN_WenTadmor_2019v3_C__MO_714772088128_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.5860263 0. 0. ] [0.68934767 0. 0.5 ]] spacegroup = 65 cell = [[7.8193, 0, 0], [0, 2.7001, 0], [0, 0, 2.5107]] ========================================= Step Time Energy fmax BFGS: 0 16:42:08 -62.941224 2.1373 BFGS: 1 16:42:08 -63.123659 1.2474 BFGS: 2 16:42:08 -63.181562 1.0972 BFGS: 3 16:42:09 -63.270446 0.7669 BFGS: 4 16:42:09 -63.323685 0.4279 BFGS: 5 16:42:09 -63.342179 0.1748 BFGS: 6 16:42:09 -63.343483 0.1899 BFGS: 7 16:42:09 -63.345326 0.1766 BFGS: 8 16:42:09 -63.347565 0.1795 BFGS: 9 16:42:10 -63.350621 0.1990 BFGS: 10 16:42:10 -63.352318 0.1095 BFGS: 11 16:42:10 -63.352697 0.0242 BFGS: 12 16:42:10 -63.352724 0.0040 BFGS: 13 16:42:10 -63.352725 0.0035 BFGS: 14 16:42:11 -63.352725 0.0033 BFGS: 15 16:42:11 -63.352726 0.0027 BFGS: 16 16:42:11 -63.352728 0.0029 BFGS: 17 16:42:11 -63.352729 0.0037 BFGS: 18 16:42:11 -63.352730 0.0027 BFGS: 19 16:42:11 -63.352731 0.0009 BFGS: 20 16:42:12 -63.352731 0.0001 BFGS: 21 16:42:12 -63.352731 0.0000 BFGS: 22 16:42:12 -63.352731 0.0000 BFGS: 23 16:42:12 -63.352731 0.0000 BFGS: 24 16:42:12 -63.352731 0.0000 BFGS: 25 16:42:12 -63.352731 0.0000 Minimization converged after 25 steps. Maximum force component: 5.028688321735134e-09 eV/Angstrom Maximum stress component: 4.4516503547427195e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[5.90442824e-01 0.00000000e+00 0.00000000e+00] [4.09557176e-01 0.00000000e+00 6.44317841e-37] [9.04428244e-02 5.00000000e-01 0.00000000e+00] [9.09557176e-01 5.00000000e-01 0.00000000e+00] [6.91203938e-01 6.58116141e-37 5.00000000e-01] [3.08796062e-01 0.00000000e+00 5.00000000e-01] [1.91203938e-01 5.00000000e-01 5.00000000e-01] [8.08796062e-01 5.00000000e-01 5.00000000e-01]] cellpar = Cell([[7.587671678187335, -1.1087556101399812e-37, 0.0], [-7.2024048623139685e-37, 2.6509516611549144, 0.0], [0.0, 0.0, 2.4764023614126947]]) forces = [[-6.09116731e-10 8.16887550e-33 6.10480315e-32] [ 6.09116731e-10 -8.90077512e-48 -6.10480315e-32] [-6.09116731e-10 8.90077512e-48 3.05240158e-32] [ 6.09116731e-10 -2.04221887e-33 -3.05240158e-32] [-5.02868832e-09 1.63377510e-32 3.05240158e-32] [ 5.02868832e-09 -8.16887550e-33 0.00000000e+00] [-5.02868832e-09 -8.16887550e-33 4.19705217e-32] [ 5.02868832e-09 -7.34821777e-47 0.00000000e+00]] stress = [ 3.24300132e-10 -6.21733065e-11 -4.45165035e-10 0.00000000e+00 0.00000000e+00 9.01714158e-47] energy per atom = -0.6053660945750101 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0