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_BOP_ZhouWardFoster_2015_CCu__SM_784926969362_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 14:30:42 -108.115064 4.4821 BFGS: 1 14:30:42 -109.154175 1.3095 BFGS: 2 14:30:42 -109.322625 1.1964 BFGS: 3 14:30:42 -109.570960 1.0463 BFGS: 4 14:30:42 -109.758664 0.9292 BFGS: 5 14:30:42 -109.916603 0.8312 BFGS: 6 14:30:42 -110.054358 0.7724 BFGS: 7 14:30:42 -110.155058 0.6775 BFGS: 8 14:30:42 -110.180311 1.1895 BFGS: 9 14:30:42 -110.211145 0.9754 BFGS: 10 14:30:42 -110.273390 0.7851 BFGS: 11 14:30:42 -110.328917 0.6879 BFGS: 12 14:30:42 -110.380456 0.6288 BFGS: 13 14:30:42 -110.427645 0.5915 BFGS: 14 14:30:43 -110.469819 0.5679 BFGS: 15 14:30:43 -110.506671 0.5526 BFGS: 16 14:30:43 -110.538491 0.5415 BFGS: 17 14:30:43 -110.566170 0.5317 BFGS: 18 14:30:43 -110.590963 0.5214 BFGS: 19 14:30:43 -110.614150 0.5830 BFGS: 20 14:30:43 -110.636745 0.6306 BFGS: 21 14:30:43 -110.659400 0.6638 BFGS: 22 14:30:43 -110.682441 0.6839 BFGS: 23 14:30:43 -110.705970 0.6924 BFGS: 24 14:30:43 -110.729942 0.6902 BFGS: 25 14:30:43 -110.754222 0.6780 BFGS: 26 14:30:43 -110.778614 0.6562 BFGS: 27 14:30:43 -110.802874 0.6249 BFGS: 28 14:30:43 -110.826716 0.5839 BFGS: 29 14:30:43 -110.849801 0.5324 BFGS: 30 14:30:43 -110.871710 0.4692 BFGS: 31 14:30:43 -110.891881 0.3917 BFGS: 32 14:30:43 -110.909462 0.2946 BFGS: 33 14:30:43 -110.922736 0.1621 BFGS: 34 14:30:43 -110.926789 0.0938 BFGS: 35 14:30:43 -110.928784 0.0736 BFGS: 36 14:30:43 -110.930069 0.0772 BFGS: 37 14:30:43 -110.930318 0.0675 BFGS: 38 14:30:44 -110.930509 0.0570 BFGS: 39 14:30:44 -110.930859 0.0500 BFGS: 40 14:30:44 -110.931444 0.0455 BFGS: 41 14:30:44 -110.932020 0.0270 BFGS: 42 14:30:44 -110.932267 0.0078 BFGS: 43 14:30:44 -110.932303 0.0021 BFGS: 44 14:30:44 -110.932304 0.0010 BFGS: 45 14:30:44 -110.932305 0.0004 BFGS: 46 14:30:44 -110.932305 0.0002 BFGS: 47 14:30:44 -110.932305 0.0000 BFGS: 48 14:30:44 -110.932305 0.0000 BFGS: 49 14:30:44 -110.932305 0.0000 BFGS: 50 14:30:44 -110.932305 0.0000 BFGS: 51 14:30:44 -110.932305 0.0000 BFGS: 52 14:30:44 -110.932305 0.0000 BFGS: 53 14:30:44 -110.932305 0.0000 Minimization converged after 53 steps. Maximum force component: 2.7184912933836716e-09 eV/Angstrom Maximum stress component: 1.134477819395971e-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 = [[1.77152834e-01 1.70305529e-01 4.26321001e-35] [8.22847166e-01 8.29694471e-01 1.04038834e-35] [8.22847166e-01 1.70305529e-01 0.00000000e+00] [1.77152834e-01 8.29694471e-01 0.00000000e+00] [6.77152834e-01 6.70305529e-01 4.48087062e-35] [3.22847166e-01 3.29694471e-01 8.47899056e-35] [3.22847166e-01 6.70305529e-01 0.00000000e+00] [6.77152834e-01 3.29694471e-01 0.00000000e+00] [2.46150631e-01 4.20023547e-01 5.00000000e-01] [7.53849369e-01 5.79976453e-01 5.00000000e-01] [7.53849369e-01 4.20023547e-01 5.00000000e-01] [2.46150631e-01 5.79976453e-01 5.00000000e-01] [7.46150631e-01 9.20023547e-01 5.00000000e-01] [2.53849369e-01 7.99764531e-02 5.00000000e-01] [2.53849369e-01 9.20023547e-01 5.00000000e-01] [7.46150631e-01 7.99764531e-02 5.00000000e-01]] cellpar = Cell([[4.499243849947386, 1.1929537722049272e-36, 0.0], [2.600104661346454e-37, 8.444532884491963, 0.0], [0.0, 0.0, 2.4618915269429795]]) forces = [[-9.34052877e-10 -1.12506747e-09 0.00000000e+00] [ 9.34052877e-10 1.12506747e-09 0.00000000e+00] [ 9.34052877e-10 -1.12506747e-09 0.00000000e+00] [-9.34052877e-10 1.12506747e-09 0.00000000e+00] [-9.34052877e-10 -1.12506747e-09 0.00000000e+00] [ 9.34052877e-10 1.12506747e-09 0.00000000e+00] [ 9.34052877e-10 -1.12506747e-09 0.00000000e+00] [-9.34052877e-10 1.12506747e-09 0.00000000e+00] [-4.39649411e-10 -2.71849129e-09 0.00000000e+00] [ 4.39649411e-10 2.71849129e-09 0.00000000e+00] [ 4.39649411e-10 -2.71849129e-09 0.00000000e+00] [-4.39649411e-10 2.71849129e-09 0.00000000e+00] [-4.39649411e-10 -2.71849129e-09 0.00000000e+00] [ 4.39649411e-10 2.71849129e-09 0.00000000e+00] [ 4.39649411e-10 -2.71849129e-09 0.00000000e+00] [-4.39649411e-10 2.71849129e-09 0.00000000e+00]] stress = [ 8.82974528e-11 -1.05745360e-10 1.13447782e-10 0.00000000e+00 0.00000000e+00 -5.19069223e-33] energy per atom = -6.933269032701752 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0