element(s): ['C'] AFLOW prototype label: A_oC16_65_pq Parameter names: ['a', 'b/a', 'c/a', 'x1', 'y1', 'x2', 'y2'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['4.2547', '2.0610619', '0.59089948', '0.18519352', '0.16660457', '0.18446938', '0.41082374'] model name: DUNN_WenTadmor_2019v1_C__MO_584345505904_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C'] representative atom coordinates = [[0.18519352 0.16660457 0. ] [0.18446938 0.41082374 0.5 ]] spacegroup = 65 cell = [[4.2547, 0, 0], [0, 8.7692, 0], [0, 0, 2.5141]] ========================================= Step Time Energy fmax BFGS: 0 16:31:02 -120.986862 0.8262 BFGS: 1 16:31:02 -121.096118 0.8233 BFGS: 2 16:31:03 -121.315620 0.8638 BFGS: 3 16:31:03 -121.369305 0.8560 BFGS: 4 16:31:03 -121.438452 0.8021 BFGS: 5 16:31:04 -121.509041 0.6955 BFGS: 6 16:31:04 -121.580746 0.5309 BFGS: 7 16:31:04 -121.651311 0.4071 BFGS: 8 16:31:05 -121.716757 0.2662 BFGS: 9 16:31:05 -121.747924 0.0990 BFGS: 10 16:31:05 -121.751320 0.0731 BFGS: 11 16:31:06 -121.752455 0.0615 BFGS: 12 16:31:06 -121.753441 0.0651 BFGS: 13 16:31:06 -121.754188 0.0632 BFGS: 14 16:31:07 -121.754618 0.0508 BFGS: 15 16:31:07 -121.754907 0.0384 BFGS: 16 16:31:07 -121.755235 0.0406 BFGS: 17 16:31:08 -121.755645 0.0437 BFGS: 18 16:31:08 -121.755963 0.0357 BFGS: 19 16:31:08 -121.756140 0.0369 BFGS: 20 16:31:09 -121.756298 0.0437 BFGS: 21 16:31:09 -121.756565 0.0487 BFGS: 22 16:31:09 -121.757003 0.0463 BFGS: 23 16:31:10 -121.757500 0.0305 BFGS: 24 16:31:10 -121.757794 0.0218 BFGS: 25 16:31:10 -121.757884 0.0118 BFGS: 26 16:31:11 -121.757905 0.0053 BFGS: 27 16:31:11 -121.757912 0.0044 BFGS: 28 16:31:11 -121.757915 0.0031 BFGS: 29 16:31:12 -121.757915 0.0024 BFGS: 30 16:31:12 -121.757915 0.0024 BFGS: 31 16:31:12 -121.757916 0.0028 BFGS: 32 16:31:13 -121.757917 0.0029 BFGS: 33 16:31:13 -121.757919 0.0023 BFGS: 34 16:31:13 -121.757921 0.0011 BFGS: 35 16:31:14 -121.757921 0.0003 BFGS: 36 16:31:14 -121.757922 0.0001 BFGS: 37 16:31:14 -121.757922 0.0000 BFGS: 38 16:31:15 -121.757922 0.0000 BFGS: 39 16:31:15 -121.757922 0.0000 Minimization converged after 39 steps. Maximum force component: 2.822963459994976e-09 eV/Angstrom Maximum stress component: 1.3972090010745852e-09 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 = [[1.85807394e-01 1.61021075e-01 8.41245301e-36] [8.14192606e-01 8.38978925e-01 5.14204951e-36] [8.14192606e-01 1.61021075e-01 8.23585034e-37] [1.85807394e-01 8.38978925e-01 0.00000000e+00] [6.85807394e-01 6.61021075e-01 4.10265824e-36] [3.14192606e-01 3.38978925e-01 2.98641687e-35] [3.14192606e-01 6.61021075e-01 2.81457429e-36] [6.85807394e-01 3.38978925e-01 0.00000000e+00] [1.90285659e-01 4.12783966e-01 5.00000000e-01] [8.09714341e-01 5.87216034e-01 5.00000000e-01] [8.09714341e-01 4.12783966e-01 5.00000000e-01] [1.90285659e-01 5.87216034e-01 5.00000000e-01] [6.90285659e-01 9.12783966e-01 5.00000000e-01] [3.09714341e-01 8.72160336e-02 5.00000000e-01] [3.09714341e-01 9.12783966e-01 5.00000000e-01] [6.90285659e-01 8.72160336e-02 5.00000000e-01]] cellpar = Cell([[4.322379152629728, 4.339949487185628e-37, 0.0], [3.181734165189958e-36, 9.013937487843066, 0.0], [0.0, 0.0, 2.5654551978744364]]) forces = [[-8.11745187e-10 -9.61502356e-10 0.00000000e+00] [ 8.11745187e-10 9.61502356e-10 0.00000000e+00] [ 8.11745187e-10 -9.61502356e-10 0.00000000e+00] [-8.11745187e-10 9.61502356e-10 0.00000000e+00] [-8.11745187e-10 -9.61502356e-10 0.00000000e+00] [ 8.11745187e-10 9.61502356e-10 0.00000000e+00] [ 8.11745187e-10 -9.61502356e-10 0.00000000e+00] [-8.11745187e-10 9.61502356e-10 0.00000000e+00] [-2.23168220e-09 2.82296346e-09 0.00000000e+00] [ 2.23168220e-09 -2.82296346e-09 0.00000000e+00] [ 2.23168220e-09 2.82296346e-09 0.00000000e+00] [-2.23168220e-09 -2.82296346e-09 0.00000000e+00] [-2.23168220e-09 2.82296346e-09 0.00000000e+00] [ 2.23168220e-09 -2.82296346e-09 0.00000000e+00] [ 2.23168220e-09 2.82296346e-09 0.00000000e+00] [-2.23168220e-09 -2.82296346e-09 0.00000000e+00]] stress = [1.39720900e-09 5.48285483e-10 1.20232901e-09 0.00000000e+00 0.00000000e+00 2.02471095e-32] energy per atom = -0.2155195687208833 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0