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: Sim_LAMMPS_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_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 16:32:22 -127.099186 14.0371 BFGS: 1 16:32:22 -129.967754 15.5506 BFGS: 2 16:32:22 -131.623741 4.6213 BFGS: 3 16:32:23 -132.953953 5.6564 BFGS: 4 16:32:23 -134.296682 7.4324 BFGS: 5 16:32:23 -134.019199 6.7240 BFGS: 6 16:32:23 -134.807698 1.7265 BFGS: 7 16:32:23 -134.858338 0.7381 BFGS: 8 16:32:23 -134.859086 0.7467 BFGS: 9 16:32:23 -134.862951 0.5723 BFGS: 10 16:32:23 -134.865882 0.5261 BFGS: 11 16:32:23 -134.876508 0.8243 BFGS: 12 16:32:23 -134.882545 0.7611 BFGS: 13 16:32:24 -134.887408 0.8813 BFGS: 14 16:32:24 -134.892374 0.9457 BFGS: 15 16:32:24 -134.893464 0.8237 BFGS: 16 16:32:24 -134.898026 0.3690 BFGS: 17 16:32:24 -134.901265 0.3584 BFGS: 18 16:32:24 -134.903754 0.2115 BFGS: 19 16:32:24 -134.904213 0.2472 BFGS: 20 16:32:24 -134.904341 0.2572 BFGS: 21 16:32:24 -134.904463 0.2655 BFGS: 22 16:32:25 -134.904569 0.2679 BFGS: 23 16:32:25 -134.904910 0.2670 BFGS: 24 16:32:25 -134.905402 0.2546 BFGS: 25 16:32:25 -134.905957 0.2244 BFGS: 26 16:32:26 -134.906195 0.1996 BFGS: 27 16:32:26 -134.906241 0.1932 BFGS: 28 16:32:26 -134.906252 0.1929 BFGS: 29 16:32:26 -134.906257 0.1934 BFGS: 30 16:32:26 -134.906258 0.1936 BFGS: 31 16:32:26 -134.906265 0.1951 BFGS: 32 16:32:26 -134.906275 0.1963 BFGS: 33 16:32:26 -134.906310 0.1986 BFGS: 34 16:32:26 -134.906391 0.2011 BFGS: 35 16:32:27 -134.906606 0.2027 BFGS: 36 16:32:27 -134.907120 0.1985 BFGS: 37 16:32:27 -134.908236 0.1765 BFGS: 38 16:32:27 -134.910077 0.1542 BFGS: 39 16:32:27 -134.911857 0.1153 BFGS: 40 16:32:27 -134.912607 0.0442 BFGS: 41 16:32:27 -134.912720 0.0072 BFGS: 42 16:32:27 -134.912724 0.0010 BFGS: 43 16:32:27 -134.912724 0.0001 BFGS: 44 16:32:27 -134.912724 0.0000 BFGS: 45 16:32:28 -134.912724 0.0000 BFGS: 46 16:32:28 -134.912724 0.0000 BFGS: 47 16:32:28 -134.912724 0.0000 BFGS: 48 16:32:28 -134.912724 0.0000 Minimization converged after 48 steps. Maximum force component: 3.394733133116113e-09 eV/Angstrom Maximum stress component: 4.622936950242275e-10 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 = [[1.83961938e-01 1.66651939e-01 9.78764352e-35] [8.16038062e-01 8.33348061e-01 0.00000000e+00] [8.16038062e-01 1.66651939e-01 1.72746255e-34] [1.83961938e-01 8.33348061e-01 0.00000000e+00] [6.83961938e-01 6.66651939e-01 1.29295281e-34] [3.16038062e-01 3.33348061e-01 0.00000000e+00] [3.16038062e-01 6.66651939e-01 1.88249554e-34] [6.83961938e-01 3.33348061e-01 0.00000000e+00] [1.87533072e-01 4.10239486e-01 5.00000000e-01] [8.12466928e-01 5.89760514e-01 5.00000000e-01] [8.12466928e-01 4.10239486e-01 5.00000000e-01] [1.87533072e-01 5.89760514e-01 5.00000000e-01] [6.87533072e-01 9.10239486e-01 5.00000000e-01] [3.12466928e-01 8.97605141e-02 5.00000000e-01] [3.12466928e-01 9.10239486e-01 5.00000000e-01] [6.87533072e-01 8.97605141e-02 5.00000000e-01]] cellpar = Cell([[4.2802696367225295, 1.927837348095624e-36, 0.0], [-1.5959822511185655e-35, 8.885362894628049, 0.0], [0.0, 0.0, 2.5683415808328447]]) forces = [[ 1.58043381e-09 -1.61748611e-09 -3.16572541e-32] [-1.58043381e-09 1.61748611e-09 0.00000000e+00] [-1.58043381e-09 -1.61748611e-09 -6.33145083e-32] [ 1.58043381e-09 1.61748611e-09 0.00000000e+00] [ 1.58043381e-09 -1.61748611e-09 0.00000000e+00] [-1.58043381e-09 1.61748611e-09 0.00000000e+00] [-1.58043381e-09 -1.61748611e-09 0.00000000e+00] [ 1.58043381e-09 1.61748611e-09 0.00000000e+00] [-2.89758356e-09 3.39473313e-09 -1.26629017e-31] [ 2.89758356e-09 -3.39473313e-09 0.00000000e+00] [ 2.89758356e-09 3.39473313e-09 0.00000000e+00] [-2.89758356e-09 -3.39473313e-09 1.26629017e-31] [-2.89758356e-09 3.39473313e-09 -1.26629017e-31] [ 2.89758356e-09 -3.39473313e-09 6.33145083e-32] [ 2.89758356e-09 3.39473313e-09 0.00000000e+00] [-2.89758356e-09 -3.39473313e-09 9.49717624e-32]] stress = [-3.12590884e-10 -4.28910004e-10 -4.62293695e-10 0.00000000e+00 0.00000000e+00 4.14843348e-32] energy per atom = -8.323809230675757 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0