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_2019v2_C__MO_956135237832_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 -124.248744 1.1973 BFGS: 1 16:31:03 -124.431002 0.7568 BFGS: 2 16:31:03 -124.572515 0.3276 BFGS: 3 16:31:03 -124.586311 0.2499 BFGS: 4 16:31:04 -124.604133 0.1549 BFGS: 5 16:31:04 -124.607140 0.1414 BFGS: 6 16:31:05 -124.612876 0.1024 BFGS: 7 16:31:05 -124.613788 0.0935 BFGS: 8 16:31:05 -124.614335 0.0849 BFGS: 9 16:31:06 -124.614742 0.0750 BFGS: 10 16:31:06 -124.615482 0.0508 BFGS: 11 16:31:06 -124.615994 0.0296 BFGS: 12 16:31:07 -124.616271 0.0263 BFGS: 13 16:31:07 -124.616391 0.0167 BFGS: 14 16:31:08 -124.616465 0.0122 BFGS: 15 16:31:08 -124.616496 0.0105 BFGS: 16 16:31:08 -124.616508 0.0108 BFGS: 17 16:31:09 -124.616517 0.0111 BFGS: 18 16:31:09 -124.616537 0.0108 BFGS: 19 16:31:10 -124.616573 0.0136 BFGS: 20 16:31:10 -124.616615 0.0129 BFGS: 21 16:31:10 -124.616639 0.0062 BFGS: 22 16:31:11 -124.616644 0.0016 BFGS: 23 16:31:11 -124.616644 0.0015 BFGS: 24 16:31:12 -124.616644 0.0015 BFGS: 25 16:31:12 -124.616644 0.0015 BFGS: 26 16:31:12 -124.616645 0.0015 BFGS: 27 16:31:13 -124.616646 0.0012 BFGS: 28 16:31:13 -124.616647 0.0008 BFGS: 29 16:31:14 -124.616647 0.0003 BFGS: 30 16:31:14 -124.616647 0.0001 BFGS: 31 16:31:14 -124.616647 0.0000 BFGS: 32 16:31:15 -124.616647 0.0000 BFGS: 33 16:31:15 -124.616647 0.0000 BFGS: 34 16:31:15 -124.616647 0.0000 Minimization converged after 34 steps. Maximum force component: 1.7793770253762305e-10 eV/Angstrom Maximum stress component: 2.067333575797738e-11 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 = [[1.88217862e-01 1.64073527e-01 0.00000000e+00] [8.11782138e-01 8.35926473e-01 0.00000000e+00] [8.11782138e-01 1.64073527e-01 1.06115916e-37] [1.88217862e-01 8.35926473e-01 2.56459842e-36] [6.88217862e-01 6.64073527e-01 8.99253178e-37] [3.11782138e-01 3.35926473e-01 0.00000000e+00] [3.11782138e-01 6.64073527e-01 1.31655367e-36] [6.88217862e-01 3.35926473e-01 0.00000000e+00] [2.00166448e-01 4.12373426e-01 5.00000000e-01] [7.99833552e-01 5.87626574e-01 5.00000000e-01] [7.99833552e-01 4.12373426e-01 5.00000000e-01] [2.00166448e-01 5.87626574e-01 5.00000000e-01] [7.00166448e-01 9.12373426e-01 5.00000000e-01] [2.99833552e-01 8.76265739e-02 5.00000000e-01] [2.99833552e-01 9.12373426e-01 5.00000000e-01] [7.00166448e-01 8.76265739e-02 5.00000000e-01]] cellpar = Cell([[4.2604200102604874, 1.5393718424029312e-36, 0.0], [3.5925824831528995e-38, 8.796274996371881, 0.0], [0.0, 0.0, 2.5297568351814474]]) forces = [[-1.60447434e-10 1.77937703e-10 0.00000000e+00] [ 1.60447434e-10 -1.77937703e-10 -3.11816604e-32] [ 1.60447434e-10 1.77937703e-10 0.00000000e+00] [-1.60447434e-10 -1.77937703e-10 0.00000000e+00] [-1.60447434e-10 1.77937703e-10 0.00000000e+00] [ 1.60447434e-10 -1.77937703e-10 0.00000000e+00] [ 1.60447434e-10 1.77937703e-10 0.00000000e+00] [-1.60447434e-10 -1.77937703e-10 -3.11816604e-32] [-1.01362023e-10 1.07652088e-11 0.00000000e+00] [ 1.01362023e-10 -1.07652088e-11 0.00000000e+00] [ 1.01362023e-10 1.07652088e-11 0.00000000e+00] [-1.01362023e-10 -1.07652088e-11 0.00000000e+00] [-1.01362023e-10 1.07652088e-11 0.00000000e+00] [ 1.01362023e-10 -1.07652088e-11 0.00000000e+00] [ 1.01362023e-10 1.07652088e-11 0.00000000e+00] [-1.01362023e-10 -1.07652088e-11 0.00000000e+00]] stress = [ 8.89171108e-12 -2.02433313e-11 2.06733358e-11 0.00000000e+00 0.00000000e+00 -3.88753580e-49] energy per atom = -0.42598198616758864 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0