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: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== 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 15:41:11 -102.562560 16.184590 BFGS: 1 15:41:11 -108.374876 4.772905 BFGS: 2 15:41:11 -109.082698 3.500430 BFGS: 3 15:41:11 -109.406625 2.854098 BFGS: 4 15:41:11 -109.636421 2.427697 BFGS: 5 15:41:11 -109.842824 2.099629 BFGS: 6 15:41:11 -110.032458 1.817339 BFGS: 7 15:41:11 -110.204794 1.566006 BFGS: 8 15:41:11 -110.358224 1.335874 BFGS: 9 15:41:11 -110.491411 1.121758 BFGS: 10 15:41:12 -110.603551 0.920350 BFGS: 11 15:41:12 -110.694326 0.729627 BFGS: 12 15:41:12 -110.763804 0.548345 BFGS: 13 15:41:12 -110.812360 0.375809 BFGS: 14 15:41:12 -110.840677 0.211841 BFGS: 15 15:41:12 -110.849947 0.159223 BFGS: 16 15:41:12 -110.850459 0.155398 BFGS: 17 15:41:12 -110.853588 0.079730 BFGS: 18 15:41:12 -110.854676 0.066050 BFGS: 19 15:41:12 -110.855144 0.036651 BFGS: 20 15:41:12 -110.855231 0.014703 BFGS: 21 15:41:12 -110.855256 0.004490 BFGS: 22 15:41:12 -110.855260 0.001831 BFGS: 23 15:41:12 -110.855260 0.001209 BFGS: 24 15:41:12 -110.855260 0.001048 BFGS: 25 15:41:12 -110.855260 0.000794 BFGS: 26 15:41:12 -110.855260 0.001000 BFGS: 27 15:41:12 -110.855261 0.001072 BFGS: 28 15:41:12 -110.855261 0.000570 BFGS: 29 15:41:12 -110.855261 0.000126 BFGS: 30 15:41:12 -110.855261 0.000010 BFGS: 31 15:41:12 -110.855261 0.000001 BFGS: 32 15:41:12 -110.855261 0.000000 BFGS: 33 15:41:12 -110.855261 0.000000 BFGS: 34 15:41:12 -110.855261 0.000000 Minimization converged after 34 steps. Maximum force component: 2.319800345091175e-09 eV/Angstrom Maximum stress component: 4.771346182756418e-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 = [[1.76895583e-01 1.64688667e-01 5.37155521e-36] [8.23104417e-01 8.35311333e-01 0.00000000e+00] [8.23104417e-01 1.64688667e-01 1.41927076e-34] [1.76895583e-01 8.35311333e-01 0.00000000e+00] [6.76895583e-01 6.64688667e-01 0.00000000e+00] [3.23104417e-01 3.35311333e-01 0.00000000e+00] [3.23104417e-01 6.64688667e-01 1.35463877e-34] [6.76895583e-01 3.35311333e-01 7.58286981e-37] [1.81638285e-01 4.06307620e-01 5.00000000e-01] [8.18361715e-01 5.93692380e-01 5.00000000e-01] [8.18361715e-01 4.06307620e-01 5.00000000e-01] [1.81638285e-01 5.93692380e-01 5.00000000e-01] [6.81638285e-01 9.06307620e-01 5.00000000e-01] [3.18361715e-01 9.36923799e-02 5.00000000e-01] [3.18361715e-01 9.06307620e-01 5.00000000e-01] [6.81638285e-01 9.36923799e-02 5.00000000e-01]] cellpar = Cell([[4.456429275335893, -3.520270978018485e-37, 0.0], [1.4626422405462648e-36, 8.954761035852513, 0.0], [0.0, 0.0, 2.446259823790724]]) forces = [[-2.31980035e-09 1.13338267e-09 0.00000000e+00] [ 2.31980035e-09 -1.13338267e-09 0.00000000e+00] [ 2.31980035e-09 1.13338267e-09 0.00000000e+00] [-2.31980035e-09 -1.13338267e-09 1.50762401e-32] [-2.31980035e-09 1.13338267e-09 -7.53812007e-33] [ 2.31980035e-09 -1.13338267e-09 0.00000000e+00] [ 2.31980035e-09 1.13338267e-09 0.00000000e+00] [-2.31980035e-09 -1.13338267e-09 0.00000000e+00] [-1.34555180e-09 -1.05443776e-09 -3.01524803e-32] [ 1.34555180e-09 1.05443776e-09 3.01524803e-32] [ 1.34555180e-09 -1.05443776e-09 0.00000000e+00] [-1.34555180e-09 1.05443776e-09 0.00000000e+00] [-1.34555180e-09 -1.05443776e-09 -3.01524803e-32] [ 1.34555180e-09 1.05443776e-09 3.01524803e-32] [ 1.34555180e-09 -1.05443776e-09 3.01524803e-32] [-1.34555180e-09 1.05443776e-09 -3.01524803e-32]] stress = [ 4.77134618e-10 -2.81730302e-10 1.23280339e-10 0.00000000e+00 0.00000000e+00 -2.64111918e-46] energy per atom = -6.928453789667395 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0