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 19:29:43 -124.248744 1.197272 BFGS: 1 19:29:47 -124.431002 0.756756 BFGS: 2 19:29:51 -124.572515 0.327559 BFGS: 3 19:29:55 -124.586311 0.249856 BFGS: 4 19:30:00 -124.604133 0.154870 BFGS: 5 19:30:04 -124.607140 0.141446 BFGS: 6 19:30:09 -124.612876 0.102395 BFGS: 7 19:30:13 -124.613788 0.093509 BFGS: 8 19:30:16 -124.614335 0.084888 BFGS: 9 19:30:20 -124.614742 0.074979 BFGS: 10 19:30:23 -124.615482 0.050819 BFGS: 11 19:30:27 -124.615994 0.029552 BFGS: 12 19:30:30 -124.616271 0.026343 BFGS: 13 19:30:33 -124.616391 0.016653 BFGS: 14 19:30:36 -124.616465 0.012182 BFGS: 15 19:30:39 -124.616496 0.010541 BFGS: 16 19:30:42 -124.616508 0.010848 BFGS: 17 19:30:45 -124.616517 0.011071 BFGS: 18 19:30:48 -124.616537 0.010836 BFGS: 19 19:30:51 -124.616573 0.013643 BFGS: 20 19:30:54 -124.616615 0.012902 BFGS: 21 19:30:57 -124.616639 0.006155 BFGS: 22 19:31:00 -124.616644 0.001588 BFGS: 23 19:31:03 -124.616644 0.001535 BFGS: 24 19:31:07 -124.616644 0.001491 BFGS: 25 19:31:10 -124.616644 0.001548 BFGS: 26 19:31:13 -124.616645 0.001500 BFGS: 27 19:31:16 -124.616646 0.001182 BFGS: 28 19:31:19 -124.616647 0.000823 BFGS: 29 19:31:22 -124.616647 0.000307 BFGS: 30 19:31:25 -124.616647 0.000060 BFGS: 31 19:31:28 -124.616647 0.000005 BFGS: 32 19:31:31 -124.616647 0.000000 BFGS: 33 19:31:34 -124.616647 0.000000 BFGS: 34 19:31:38 -124.616647 0.000000 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